------- Ba122.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51076E+00 :EFG001: EFG = 0.96148 *10**21 V / m**2 V20 TOT/SRF= 0.83267 -0.02738 V22 TOT/SRF= -0.33121 -0.00136 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81195 0.00000 0.00000 -0.81195 0.00000 0.00000 0.00000 -0.14954 0.00000 0.00000 -0.14954 0.00000 0.00000 0.00000 0.96148 0.00000 0.00000 0.96148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68895 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51175E+00 :EFG002: EFG = 0.84259 *10**21 V / m**2 V20 TOT/SRF= 0.72970 -0.02804 V22 TOT/SRF= -0.21006 -0.00077 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.63136 0.00000 0.00000 -0.63136 0.00000 0.00000 0.00000 -0.21123 0.00000 0.00000 -0.21123 0.00000 0.00000 0.00000 0.84259 0.00000 0.00000 0.84259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.49861 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29266E+00 :EFG003: EFG = 0.49663 *10**21 V / m**2 V20 TOT/SRF= -0.13186 0.00164 V22 TOT/SRF= -0.42042 -0.00640 V22M TOT/SRF= -0.00806 -0.00052 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34429 -0.00806 0.00000 -0.34437 0.00000 0.00000 -0.00806 0.49655 0.00000 0.00000 0.49663 0.00000 0.00000 0.00000 -0.15226 0.00000 0.00000 -0.15226 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0096 0.0000 0.0096 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.38684 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17225E+00 :EFG004: EFG = -8.70561 *10**21 V / m**2 V20 TOT/SRF= 3.77356 0.02110 V22 TOT/SRF= -6.52688 -0.03615 V22M TOT/SRF= 0.02962 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.70555 0.02962 0.00000 -8.70561 0.00000 0.00000 0.02962 4.34822 0.00000 0.00000 4.34828 0.00000 0.00000 0.00000 4.35733 0.00000 0.00000 4.35733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0023 0.0000 -0.0023 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 468.729 -468.704 4.762 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2766070E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2766070E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3412532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3412532E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2086106E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2086106E-04 :DEN : DENSITY INTEGRALS = -24452.44678575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35531 -0.35531 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60162 -0.60162 :VZERO:v0,v0c,v0x -1.13222 -0.35531 -0.77691 v5,v5c,v5x -1.13222 -0.35531 -0.77691 :VZERY:v0,v0c,v0x -1.41017 -0.60162 -0.80855 v5,v5c,v5x -1.41017 -0.60162 -0.80855 :VZERX:v0,v0c,v0x -0.46377 0.19253 -0.65630 v5,v5c,v5x -0.46377 0.19253 -0.65630 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861059 -3.3836711 -3.3832132 -3.3830440 -3.3803804 :EIG00006: -3.3775089 -3.3774469 -3.3769586 -3.3754195 -3.3748545 :EIG00011: -3.3721100 -3.3715526 -2.0352381 -2.0351719 -2.0350464 :EIG00016: -2.0350208 -2.0350144 -2.0349796 -2.0349207 -2.0348828 :EIG00021: -2.0348772 -2.0348711 -2.0346796 -2.0346769 -2.0341867 :EIG00026: -2.0341716 -2.0340950 -2.0339610 -2.0339016 -2.0338436 :EIG00031: -2.0337702 -2.0337574 -1.4890637 -1.4795028 -0.4320501 :EIG00036: -0.4314777 -0.4266562 -0.3870505 -0.3812277 -0.3812043 :EIG00041: -0.3423780 -0.2421879 -0.2248357 -0.2048996 0.1537831 :EIG00046: 0.1702397 0.1804563 0.2730743 0.2852624 0.2864364 :EIG00051: 0.2943222 0.2976807 0.3243208 0.3374089 0.3534373 :EIG00056: 0.3536380 0.3691013 0.3700999 0.3823727 0.3869511 :EIG00061: 0.4277919 0.4302122 0.4327971 0.4392808 0.4519034 :EIG00066: 0.4536717 0.4711645 0.4719627 0.4910387 0.4919231 :EIG00071: 0.5133712 0.5349081 0.5446167 0.5866971 0.6927534 :EIG00076: 0.6991248 0.6999523 0.7523771 0.7655019 0.8216508 :EIG00081: 0.8266887 0.8523726 0.8776735 0.9327192 0.9329299 :EIG00086: 0.9357494 0.9389739 0.9504461 0.9712316 0.9792526 :EIG00091: 1.0260858 1.0986435 1.0987280 1.1015193 1.1036946 :EIG00096: 1.1232594 1.1326558 1.1530541 1.1536529 1.1556541 :EIG00101: 1.1589712 1.1612307 1.1612528 1.1730497 1.1771564 :EIG00106: 1.1801762 1.1881729 1.2067876 1.2070091 1.2368750 :EIG00111: 1.2590054 1.2714315 1.3115549 1.3763166 1.3763217 :EIG00116: 1.4438177 1.4451512 1.4807096 1.4990127 1.5044839 :EIG00121: 1.5082272 1.5294065 1.5410475 1.5595681 1.5598368 :EIG00126: 1.5620126 1.5989994 1.6126188 1.6326584 1.6381105 :EIG00131: 1.7222946 1.7295155 1.7591169 1.7944599 1.8674591 :EIG00136: 1.8784896 1.9224048 1.9339264 1.9354958 1.9964757 :EIG00141: 1.9966035 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385674 0.415771 2.00000000 :BAN00061: 61 0.398685 0.430999 2.00000000 :BAN00062: 62 0.413798 0.433878 2.00000000 :BAN00063: 63 0.415235 0.448026 2.00000000 :BAN00064: 64 0.416573 0.453354 2.00000000 :BAN00065: 65 0.424172 0.468325 2.00000000 :BAN00066: 66 0.425658 0.470687 2.00000000 :BAN00067: 67 0.435769 0.478682 2.00000000 :BAN00068: 68 0.436588 0.494494 1.93487064 :BAN00069: 69 0.476663 0.568323 0.06306271 :BAN00070: 70 0.482231 0.573311 0.00206664 :BAN00071: 71 0.506921 0.597582 0.00000000 :BAN00072: 72 0.513346 0.603794 0.00000000 :BAN00073: 73 0.534547 0.630797 0.00000000 :BAN00074: 74 0.544556 0.633131 0.00000000 :BAN00075: 75 0.583888 0.692753 0.00000000 Energy to separate low and high energystates: 0.10378 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48296 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57612 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.371314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3976 6.4327 5.5076 0.0265 2.1528 2.1560 2.1239 1.1760 1.0806 1.0955 1.1254 1.0300 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0882 -0.2999 6.0622 -3.3415 0.0759 -0.2833 0.0062 -0.5011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2516 0.3705 0.2870 5.4316 0.4203 0.0203 0.3280 VXX VYY VZZ UP TO R :VZZ001: -0.97186 0.25892 0.71294 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.680667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3937 6.4285 6.8250 0.0265 2.1551 2.1519 2.1216 1.3906 1.2408 1.4609 1.3509 1.3820 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2999 6.0619 -3.3388 0.0754 -0.2836 0.0062 -0.5013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2535 0.3666 0.2874 6.7496 0.4032 0.0203 0.3273 VXX VYY VZZ UP TO R :VZZ002: -0.81751 -0.79046 1.60797 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1945 1.593610.0177 0.0103 0.5318 0.5303 0.5315 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1182 -0.2607 0.0176 -0.3877 9.9596 -2.0344 0.0004 -1.5537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2840 1.5761 0.2881 0.0581 0.3927 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.38265 2.00646 0.34887 0.03377 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063581 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9418 0.2085 0.0245 1.6554 1.6432 1.6432 0.0447 0.0419 0.0473 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8526 -1.4811 4.7503 -0.3992 0.0053 -0.2771 0.0009 -0.2779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1915 0.2832 0.2032 0.3430 0.0235 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80908 -0.62146 4.40546 4.40361 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.018711798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140577020 Ry :2S 001: 2S -59.080509265 Ry :2PP001: 2P* -50.881801702 Ry :2P 001: 2P -49.966658957 Ry :3S 001: 3S -5.844679966 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137825684 Ry :2S 002: 2S -59.077480352 Ry :2PP002: 2P* -50.878805515 Ry :2P 002: 2P -49.963660065 Ry :3S 002: 3S -5.841831168 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 397.877 397.869 -2.511 0.000 :1S 003: 1S -858.596465995 Ry :2S 003: 2S -108.076306660 Ry :2PP003: 2P* -96.556767661 Ry :2P 003: 2P -93.875005255 Ry :3S 003: 3S -12.950489585 Ry :3PP003: 3P* -9.080086209 Ry :3P 003: 3P -8.710096955 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446329754 Ry :2S 004: 2S -430.952500605 Ry :2PP004: 2P* -406.070443431 Ry :2P 004: 2P -378.049213937 Ry :3S 004: 3S -90.137412646 Ry :3PP004: 3P* -79.674967497 Ry :3P 004: 3P -74.261505812 Ry :3DD004: 3D* -55.838358998 Ry :3D 004: 3D -54.683064223 Ry :4S 004: 4S -16.849960839 Ry :4PP004: 4P* -13.046469910 Ry :4P 004: 4P -11.908999898 Ry :4DD004: 4D* -5.687743817 Ry :4D 004: 4D -5.494650403 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.119870 0.000000 14798.377726 14804.497596 :RTO002: 2 6.107374 0.000000 14798.372454 14804.479829 :RTO003: 3 40.458500 0.000000 34820.799069 34861.257569 :RTO004: 4 272.497379 0.000000 320142.176966 320414.674344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4903020 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8164608 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0606215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10269 0.99971 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3686950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0602069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8180380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0619263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0053773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009866 :DIS : CHARGE DISTANCE ( 0.0053773 for atom 2 spin 1) 0.0022214 :BIG check (qbig,qrms,qtot) 0.179D-02 0.194D-02 0.222D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.46441 DISTAN 0.878D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.361D-01 % :REDuction and DMIX in Broyd: 1.0956 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3691679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600673 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8179985 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0618936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93114793 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 70.871 -70.835 2.251 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 2.251 0.000 -70.835 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 2.251000000 0.000000000 -70.835000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51082E+00 :EFG001: EFG = 0.95958 *10**21 V / m**2 V20 TOT/SRF= 0.83102 -0.02739 V22 TOT/SRF= -0.32783 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80762 0.00000 0.00000 -0.80762 0.00000 0.00000 0.00000 -0.15196 0.00000 0.00000 -0.15196 0.00000 0.00000 0.00000 0.95958 0.00000 0.00000 0.95958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68328 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51173E+00 :EFG002: EFG = 0.84724 *10**21 V / m**2 V20 TOT/SRF= 0.73373 -0.02801 V22 TOT/SRF= -0.20939 -0.00078 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.63301 0.00000 0.00000 -0.63301 0.00000 0.00000 0.00000 -0.21423 0.00000 0.00000 -0.21423 0.00000 0.00000 0.00000 0.84724 0.00000 0.00000 0.84724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.49428 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29268E+00 :EFG003: EFG = 0.49364 *10**21 V / m**2 V20 TOT/SRF= -0.12805 0.00166 V22 TOT/SRF= -0.41964 -0.00640 V22M TOT/SRF= -0.00776 -0.00049 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34571 -0.00776 0.00000 -0.34578 0.00000 0.00000 -0.00776 0.49357 0.00000 0.00000 0.49364 0.00000 0.00000 0.00000 -0.14786 0.00000 0.00000 -0.14786 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0093 0.0000 0.0093 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.40095 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17226E+00 :EFG004: EFG = -8.70907 *10**21 V / m**2 V20 TOT/SRF= 3.77498 0.02112 V22 TOT/SRF= -6.52952 -0.03617 V22M TOT/SRF= 0.02913 0.00016 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.70901 0.02913 0.00000 -8.70907 0.00000 0.00000 0.02913 4.35004 0.00000 0.00000 4.35010 0.00000 0.00000 0.00000 4.35897 0.00000 0.00000 4.35897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0022 0.0000 -0.0022 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00102 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 468.281 -468.262 4.216 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2765830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2765830E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3413089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3413089E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2086311E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2086311E-04 :DEN : DENSITY INTEGRALS = -24452.43503818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35533 -0.35533 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60162 -0.60162 :VZERO:v0,v0c,v0x -1.13225 -0.35533 -0.77693 v5,v5c,v5x -1.13225 -0.35533 -0.77693 :VZERY:v0,v0c,v0x -1.41018 -0.60162 -0.80856 v5,v5c,v5x -1.41018 -0.60162 -0.80856 :VZERX:v0,v0c,v0x -0.46378 0.19252 -0.65631 v5,v5c,v5x -0.46378 0.19252 -0.65631 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860671 -3.3837127 -3.3833894 -3.3830848 -3.3803405 :EIG00006: -3.3776871 -3.3775614 -3.3770740 -3.3753756 -3.3748103 :EIG00011: -3.3723050 -3.3717480 -2.0352459 -2.0351815 -2.0350542 :EIG00016: -2.0350286 -2.0350222 -2.0349890 -2.0349296 -2.0348929 :EIG00021: -2.0348869 -2.0348807 -2.0346889 -2.0346862 -2.0341954 :EIG00026: -2.0341799 -2.0341030 -2.0339691 -2.0339113 -2.0338526 :EIG00031: -2.0337796 -2.0337671 -1.4890667 -1.4795058 -0.4320526 :EIG00036: -0.4314800 -0.4266518 -0.3870467 -0.3812307 -0.3812073 :EIG00041: -0.3423691 -0.2421818 -0.2248291 -0.2048939 0.1537858 :EIG00046: 0.1702383 0.1804520 0.2730575 0.2852400 0.2864041 :EIG00051: 0.2943238 0.2976779 0.3242749 0.3373963 0.3534253 :EIG00056: 0.3536268 0.3690687 0.3700576 0.3823302 0.3869167 :EIG00061: 0.4277526 0.4302162 0.4327472 0.4392482 0.4518532 :EIG00066: 0.4536048 0.4711055 0.4719361 0.4910004 0.4918823 :EIG00071: 0.5133076 0.5348505 0.5445571 0.5866995 0.6927486 :EIG00076: 0.6991058 0.6999260 0.7523869 0.7654891 0.8216513 :EIG00081: 0.8266847 0.8523647 0.8776644 0.9327259 0.9329336 :EIG00086: 0.9357538 0.9389703 0.9504456 0.9712333 0.9792475 :EIG00091: 1.0260863 1.0986381 1.0987218 1.1015178 1.1036976 :EIG00096: 1.1232541 1.1326526 1.1530480 1.1536479 1.1556485 :EIG00101: 1.1589688 1.1612293 1.1612510 1.1730503 1.1771521 :EIG00106: 1.1801701 1.1881684 1.2067918 1.2070110 1.2368726 :EIG00111: 1.2590063 1.2714346 1.3115573 1.3763195 1.3763242 :EIG00116: 1.4438184 1.4451576 1.4807173 1.4990143 1.5044894 :EIG00121: 1.5082370 1.5294086 1.5410555 1.5595663 1.5598324 :EIG00126: 1.5620054 1.5990009 1.6126169 1.6326616 1.6381215 :EIG00131: 1.7223004 1.7295128 1.7591181 1.7944707 1.8674717 :EIG00136: 1.8785000 1.9224055 1.9339388 1.9354973 1.9964838 :EIG00141: 1.9966098 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385643 0.415774 2.00000000 :BAN00061: 61 0.398647 0.430949 2.00000000 :BAN00062: 62 0.413660 0.433845 2.00000000 :BAN00063: 63 0.415191 0.447967 2.00000000 :BAN00064: 64 0.416500 0.453287 2.00000000 :BAN00065: 65 0.424125 0.468301 2.00000000 :BAN00066: 66 0.425607 0.470703 2.00000000 :BAN00067: 67 0.435715 0.478627 2.00000000 :BAN00068: 68 0.436515 0.494456 1.93480297 :BAN00069: 69 0.476635 0.568317 0.06312708 :BAN00070: 70 0.482191 0.573293 0.00205300 :BAN00071: 71 0.506888 0.597559 0.00000000 :BAN00072: 72 0.513284 0.603772 0.00000000 :BAN00073: 73 0.534486 0.630772 0.00000000 :BAN00074: 74 0.544499 0.633106 0.00000000 :BAN00075: 75 0.583852 0.692749 0.00000000 Energy to separate low and high energystates: 0.10379 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48291 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368921 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3976 6.4327 5.5052 0.0265 2.1528 2.1560 2.1239 1.1756 1.0804 1.0947 1.1253 1.0293 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0882 -0.2999 6.0622 -3.3415 0.0759 -0.2833 0.0062 -0.5011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2516 0.3705 0.2870 5.4293 0.4203 0.0203 0.3280 VXX VYY VZZ UP TO R :VZZ001: -0.97584 0.26474 0.71110 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.683646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3937 6.4286 6.8280 0.0265 2.1551 2.1519 2.1216 1.3911 1.2413 1.4614 1.3516 1.3825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2999 6.0620 -3.3390 0.0755 -0.2836 0.0062 -0.5013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2535 0.3666 0.2874 6.7525 0.4031 0.0203 0.3273 VXX VYY VZZ UP TO R :VZZ002: -0.81988 -0.78141 1.60129 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1945 1.593610.0177 0.0103 0.5317 0.5303 0.5315 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1182 -0.2607 0.0176 -0.3877 9.9596 -2.0344 0.0004 -1.5537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2840 1.5760 0.2881 0.0581 0.3926 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.38036 2.01595 0.34969 0.03067 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063555 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9418 0.2085 0.0245 1.6554 1.6432 1.6432 0.0447 0.0419 0.0473 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8526 -1.4811 4.7504 -0.3992 0.0053 -0.2771 0.0009 -0.2779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2788 0.1915 0.2832 0.2032 0.3430 0.0235 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80845 -0.62482 4.40514 4.40331 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022170938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140548591 Ry :2S 001: 2S -59.080485658 Ry :2PP001: 2P* -50.881777714 Ry :2P 001: 2P -49.966634996 Ry :3S 001: 3S -5.844643686 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138112497 Ry :2S 002: 2S -59.077762655 Ry :2PP002: 2P* -50.879089786 Ry :2P 002: 2P -49.963944136 Ry :3S 002: 3S -5.842024663 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 397.618 397.612 -2.221 0.000 :1S 003: 1S -858.596491127 Ry :2S 003: 2S -108.076326957 Ry :2PP003: 2P* -96.556788803 Ry :2P 003: 2P -93.875026286 Ry :3S 003: 3S -12.950499773 Ry :3PP003: 3P* -9.080096244 Ry :3P 003: 3P -8.710106765 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446351489 Ry :2S 004: 2S -430.952520821 Ry :2PP004: 2P* -406.070463962 Ry :2P 004: 2P -378.049234360 Ry :3S 004: 3S -90.137429974 Ry :3PP004: 3P* -79.674984978 Ry :3P 004: 3P -74.261523129 Ry :3DD004: 3D* -55.838376733 Ry :3D 004: 3D -54.683081904 Ry :4S 004: 4S -16.849973639 Ry :4PP004: 4P* -13.046482472 Ry :4P 004: 4P -11.909012160 Ry :4DD004: 4D* -5.687755337 Ry :4D 004: 4D -5.494661814 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.119534 0.000000 14798.377957 14804.497491 :RTO002: 2 6.107686 0.000000 14798.374439 14804.482125 :RTO003: 3 40.458614 0.000000 34820.799429 34861.258043 :RTO004: 4 272.497437 0.000000 320142.177618 320414.675054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4893312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8163682 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0605762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10471 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3691679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600673 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8179985 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0618936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027114 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014721 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010019 :DIS : CHARGE DISTANCE ( 0.0027114 for atom 1 spin 1) 0.0018004 :BIG check (qbig,qrms,qtot) 0.904D-03 0.135D-02 0.180D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.46501 DISTAN 0.792D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.306D-01 % :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.353D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.294D-01 0.200D+00 0.102D+00 0.294D-01 :DIRM : MEMORY 1/8 RESCALE 3.526 RED 0.851 PRED 1.000 NEXT 0.984 :INFO : DMIXM and Projections 0.294D-01 0.984D+00 :DIRP : |BROYD|= 0.860D-03 |PRATT|= 0.655D-03 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.307D-02 |PRATT|= 0.233D-02 ANGLE= 1.1 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3697619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600088 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8179352 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0618425 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93134027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 70.678 -70.650 1.995 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.995 0.000 -70.650 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.995000000 0.000000000 -70.650000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51087E+00 :EFG001: EFG = 0.95674 *10**21 V / m**2 V20 TOT/SRF= 0.82856 -0.02738 V22 TOT/SRF= -0.32284 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80121 0.00000 0.00000 -0.80121 0.00000 0.00000 0.00000 -0.15553 0.00000 0.00000 -0.15553 0.00000 0.00000 0.00000 0.95674 0.00000 0.00000 0.95674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67488 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51177E+00 :EFG002: EFG = 0.85398 *10**21 V / m**2 V20 TOT/SRF= 0.73957 -0.02795 V22 TOT/SRF= -0.20827 -0.00077 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.63526 0.00000 0.00000 -0.63526 0.00000 0.00000 0.00000 -0.21872 0.00000 0.00000 -0.21872 0.00000 0.00000 0.00000 0.85398 0.00000 0.00000 0.85398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.48776 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29269E+00 :EFG003: EFG = 0.48910 *10**21 V / m**2 V20 TOT/SRF= -0.12230 0.00170 V22 TOT/SRF= -0.41843 -0.00639 V22M TOT/SRF= -0.00699 -0.00049 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34782 -0.00699 0.00000 -0.34788 0.00000 0.00000 -0.00699 0.48904 0.00000 0.00000 0.48910 0.00000 0.00000 0.00000 -0.14122 0.00000 0.00000 -0.14122 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0083 0.0000 0.0083 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.42253 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17225E+00 :EFG004: EFG = -8.71434 *10**21 V / m**2 V20 TOT/SRF= 3.77716 0.02114 V22 TOT/SRF= -6.53354 -0.03621 V22M TOT/SRF= 0.02827 0.00015 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.71428 0.02827 0.00000 -8.71434 0.00000 0.00000 0.02827 4.35279 0.00000 0.00000 4.35285 0.00000 0.00000 0.00000 4.36149 0.00000 0.00000 4.36149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0022 0.0000 -0.0022 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 467.409 -467.392 4.029 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2765456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2765456E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3413951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3413951E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2086667E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2086667E-04 :DEN : DENSITY INTEGRALS = -24452.42171386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35532 -0.35532 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60163 -0.60163 :VZERO:v0,v0c,v0x -1.13227 -0.35532 -0.77694 v5,v5c,v5x -1.13227 -0.35532 -0.77694 :VZERY:v0,v0c,v0x -1.41020 -0.60163 -0.80857 v5,v5c,v5x -1.41020 -0.60163 -0.80857 :VZERX:v0,v0c,v0x -0.46379 0.19252 -0.65631 v5,v5c,v5x -0.46379 0.19252 -0.65631 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861262 -3.3837824 -3.3834308 -3.3831548 -3.3804002 :EIG00006: -3.3777290 -3.3776202 -3.3771328 -3.3754281 -3.3748628 :EIG00011: -3.3723738 -3.3718169 -2.0352606 -2.0351990 -2.0350688 :EIG00016: -2.0350433 -2.0350368 -2.0350058 -2.0349463 -2.0349106 :EIG00021: -2.0349044 -2.0348982 -2.0347058 -2.0347031 -2.0342113 :EIG00026: -2.0341953 -2.0341179 -2.0339841 -2.0339289 -2.0338692 :EIG00031: -2.0337967 -2.0337845 -1.4890843 -1.4795236 -0.4320695 :EIG00036: -0.4314968 -0.4266552 -0.3870523 -0.3812487 -0.3812252 :EIG00041: -0.3423526 -0.2421718 -0.2248170 -0.2048848 0.1538000 :EIG00046: 0.1702410 0.1804589 0.2730536 0.2852307 0.2863806 :EIG00051: 0.2943253 0.2976803 0.3242438 0.3373955 0.3534226 :EIG00056: 0.3536239 0.3690507 0.3700301 0.3822993 0.3869011 :EIG00061: 0.4277247 0.4302248 0.4327150 0.4392256 0.4518175 :EIG00066: 0.4535503 0.4710721 0.4719226 0.4909809 0.4918533 :EIG00071: 0.5132547 0.5348076 0.5445167 0.5866924 0.6927478 :EIG00076: 0.6990923 0.6999017 0.7524007 0.7654789 0.8216484 :EIG00081: 0.8266827 0.8523644 0.8776687 0.9327317 0.9329360 :EIG00086: 0.9357548 0.9389630 0.9504323 0.9712319 0.9792511 :EIG00091: 1.0260759 1.0986190 1.0987013 1.1015024 1.1037056 :EIG00096: 1.1232367 1.1326350 1.1530249 1.1536352 1.1556264 :EIG00101: 1.1589529 1.1612174 1.1612385 1.1730428 1.1771321 :EIG00106: 1.1801466 1.1881486 1.2068003 1.2070159 1.2368599 :EIG00111: 1.2590046 1.2714403 1.3115563 1.3763222 1.3763263 :EIG00116: 1.4438163 1.4451698 1.4807291 1.4990204 1.5044963 :EIG00121: 1.5082534 1.5294150 1.5410656 1.5595620 1.5598240 :EIG00126: 1.5620077 1.5990070 1.6126108 1.6326742 1.6381460 :EIG00131: 1.7223066 1.7295090 1.7591224 1.7944911 1.8674916 :EIG00136: 1.8785187 1.9224051 1.9339555 1.9355009 1.9964995 :EIG00141: 1.9966230 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385631 0.415746 2.00000000 :BAN00061: 61 0.398624 0.430916 2.00000000 :BAN00062: 62 0.413627 0.433820 2.00000000 :BAN00063: 63 0.415159 0.447921 2.00000000 :BAN00064: 64 0.416474 0.453233 2.00000000 :BAN00065: 65 0.424093 0.468280 2.00000000 :BAN00066: 66 0.425574 0.470666 2.00000000 :BAN00067: 67 0.435679 0.478592 2.00000000 :BAN00068: 68 0.436479 0.494430 1.93482852 :BAN00069: 69 0.476618 0.568303 0.06312346 :BAN00070: 70 0.482165 0.573277 0.00204802 :BAN00071: 71 0.506870 0.597538 0.00000000 :BAN00072: 72 0.513231 0.603751 0.00000000 :BAN00073: 73 0.534445 0.630756 0.00000000 :BAN00074: 74 0.544458 0.633090 0.00000000 :BAN00075: 75 0.583827 0.692748 0.00000000 Energy to separate low and high energystates: 0.10380 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48289 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57607 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.369413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3976 6.4326 5.5058 0.0265 2.1528 2.1559 2.1239 1.1756 1.0806 1.0948 1.1255 1.0293 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0882 -0.2999 6.0622 -3.3415 0.0759 -0.2833 0.0062 -0.5011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2516 0.3704 0.2869 5.4299 0.4203 0.0203 0.3280 VXX VYY VZZ UP TO R :VZZ001: -0.98199 0.26862 0.71337 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.683875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3937 6.4285 6.8283 0.0265 2.1551 2.1518 2.1216 1.3912 1.2413 1.4614 1.3517 1.3826 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2999 6.0620 -3.3391 0.0755 -0.2835 0.0062 -0.5013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2535 0.3666 0.2874 6.7528 0.4031 0.0203 0.3273 VXX VYY VZZ UP TO R :VZZ002: -0.81772 -0.77762 1.59534 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818227 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1945 1.593510.0177 0.0103 0.5317 0.5303 0.5315 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1182 -0.2607 0.0176 -0.3877 9.9596 -2.0345 0.0004 -1.5536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2840 1.5760 0.2881 0.0581 0.3926 0.0099 0.4140 QXX QXY QYY QZZ UP TO R :VZZ003: -0.37929 2.01590 0.34943 0.02987 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063532 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9418 0.2085 0.0244 1.6554 1.6432 1.6432 0.0447 0.0418 0.0473 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8526 -1.4811 4.7504 -0.3992 0.0053 -0.2771 0.0009 -0.2779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2788 0.1915 0.2832 0.2032 0.3430 0.0235 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81028 -0.62506 4.40596 4.40432 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.025141130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140678449 Ry :2S 001: 2S -59.080617391 Ry :2PP001: 2P* -50.881910214 Ry :2P 001: 2P -49.966767407 Ry :3S 001: 3S -5.844713480 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138203250 Ry :2S 002: 2S -59.077860746 Ry :2PP002: 2P* -50.879187625 Ry :2P 002: 2P -49.964041979 Ry :3S 002: 3S -5.842081447 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 397.122 397.116 -2.128 0.000 :1S 003: 1S -858.596531788 Ry :2S 003: 2S -108.076360287 Ry :2PP003: 2P* -96.556823406 Ry :2P 003: 2P -93.875060723 Ry :3S 003: 3S -12.950518068 Ry :3PP003: 3P* -9.080114304 Ry :3P 003: 3P -8.710124489 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446397424 Ry :2S 004: 2S -430.952564523 Ry :2PP004: 2P* -406.070508126 Ry :2P 004: 2P -378.049278365 Ry :3S 004: 3S -90.137469400 Ry :3PP004: 3P* -79.675024629 Ry :3P 004: 3P -74.261562537 Ry :3DD004: 3D* -55.838416763 Ry :3D 004: 3D -54.683121853 Ry :4S 004: 4S -16.850006305 Ry :4PP004: 4P* -13.046514778 Ry :4P 004: 4P -11.909044015 Ry :4DD004: 4D* -5.687786072 Ry :4D 004: 4D -5.494692385 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.119311 0.000000 14798.379290 14804.498600 :RTO002: 2 6.107534 0.000000 14798.375315 14804.482849 :RTO003: 3 40.458763 0.000000 34820.799969 34861.258732 :RTO004: 4 272.498192 0.000000 320142.178590 320414.676782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4882759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0586384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8162848 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0605533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10469 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3697619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600088 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8179352 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0618425 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019713 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0015001 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009878 :DIS : CHARGE DISTANCE ( 0.0021303 for atom 1 spin 1) 0.0016179 :BIG check (qbig,qrms,qtot) 0.710D-03 0.118D-02 0.162D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.46583 DISTAN 0.758D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.283D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.349D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.317D-01 0.200D+00 0.132D+00 0.317D-01 :DIRM : MEMORY 2/8 RESCALE 3.487 RED 0.926 PRED 0.984 NEXT 0.760 :INFO : DMIXM and Projections 0.317D-01 0.760D+00 :DIRP : |BROYD|= 0.519D-02 |PRATT|= 0.668D-03 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.182D-01 |PRATT|= 0.233D-02 ANGLE= 1.4 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3731901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596985 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8175304 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0615247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93149765 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 70.302 -70.276 1.901 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.901 0.000 -70.276 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.901000000 0.000000000 -70.276000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51122E+00 :EFG001: EFG = 0.93984 *10**21 V / m**2 V20 TOT/SRF= 0.81392 -0.02734 V22 TOT/SRF= -0.29326 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76318 0.00000 0.00000 -0.76318 0.00000 0.00000 0.00000 -0.17666 0.00000 0.00000 -0.17666 0.00000 0.00000 0.00000 0.93984 0.00000 0.00000 0.93984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62407 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51203E+00 :EFG002: EFG = 0.89351 *10**21 V / m**2 V20 TOT/SRF= 0.77380 -0.02760 V22 TOT/SRF= -0.20157 -0.00067 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.64832 0.00000 0.00000 -0.64832 0.00000 0.00000 0.00000 -0.24519 0.00000 0.00000 -0.24519 0.00000 0.00000 0.00000 0.89351 0.00000 0.00000 0.89351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.45118 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29279E+00 :EFG003: EFG = 0.46134 *10**21 V / m**2 V20 TOT/SRF= -0.08727 0.00191 V22 TOT/SRF= -0.41095 -0.00632 V22M TOT/SRF= -0.00229 -0.00045 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36056 -0.00229 0.00000 -0.36057 0.00000 0.00000 -0.00229 0.46134 0.00000 0.00000 0.46134 0.00000 0.00000 0.00000 -0.10077 0.00000 0.00000 -0.10077 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0028 0.0000 0.0028 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.56313 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17220E+00 :EFG004: EFG = -8.74699 *10**21 V / m**2 V20 TOT/SRF= 3.79069 0.02127 V22 TOT/SRF= -6.55839 -0.03646 V22M TOT/SRF= 0.02296 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.74695 0.02296 0.00000 -8.74699 0.00000 0.00000 0.02296 4.36984 0.00000 0.00000 4.36988 0.00000 0.00000 0.00000 4.37711 0.00000 0.00000 4.37711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0018 0.0000 -0.0018 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.932 -461.924 2.856 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2763202E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2763202E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3419283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3419283E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2089084E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2089084E-04 :DEN : DENSITY INTEGRALS = -24452.35322949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35526 -0.35526 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60167 -0.60167 :VZERO:v0,v0c,v0x -1.13231 -0.35526 -0.77705 v5,v5c,v5x -1.13231 -0.35526 -0.77705 :VZERY:v0,v0c,v0x -1.41031 -0.60167 -0.80864 v5,v5c,v5x -1.41031 -0.60167 -0.80864 :VZERX:v0,v0c,v0x -0.46383 0.19251 -0.65634 v5,v5c,v5x -0.46383 0.19251 -0.65634 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3863244 -3.3840673 -3.3835948 -3.3834406 -3.3806013 :EIG00006: -3.3778949 -3.3778629 -3.3773752 -3.3755855 -3.3750202 :EIG00011: -3.3726985 -3.3721422 -2.0353567 -2.0353125 -2.0351651 :EIG00016: -2.0351395 -2.0351331 -2.0351150 -2.0350547 -2.0350249 :EIG00021: -2.0350180 -2.0350118 -2.0348150 -2.0348124 -2.0343156 :EIG00026: -2.0342962 -2.0342161 -2.0340830 -2.0340425 -2.0339766 :EIG00031: -2.0339076 -2.0338974 -1.4892098 -1.4796499 -0.4321908 :EIG00036: -0.4316177 -0.4266903 -0.3871034 -0.3813765 -0.3813523 :EIG00041: -0.3422470 -0.2421096 -0.2247401 -0.2048285 0.1539096 :EIG00046: 0.1702713 0.1805300 0.2730834 0.2852363 0.2863000 :EIG00051: 0.2943374 0.2977122 0.3241476 0.3374307 0.3534454 :EIG00056: 0.3536449 0.3690106 0.3699490 0.3822018 0.3868859 :EIG00061: 0.4276272 0.4302838 0.4326121 0.4391713 0.4517078 :EIG00066: 0.4533263 0.4709762 0.4719035 0.4909330 0.4917507 :EIG00071: 0.5130484 0.5346479 0.5443683 0.5866348 0.6927602 :EIG00076: 0.6990473 0.6997920 0.7524842 0.7654423 0.8216328 :EIG00081: 0.8266820 0.8523911 0.8777374 0.9327643 0.9329480 :EIG00086: 0.9357523 0.9389224 0.9503344 0.9712209 0.9793003 :EIG00091: 1.0259971 1.0984888 1.0985630 1.1013907 1.1037652 :EIG00096: 1.1231196 1.1325094 1.1528650 1.1535540 1.1554737 :EIG00101: 1.1588394 1.1611325 1.1611499 1.1729873 1.1769911 :EIG00106: 1.1799834 1.1880111 1.2068588 1.2070536 1.2367719 :EIG00111: 1.2589949 1.2714790 1.3115467 1.3763397 1.3763399 :EIG00116: 1.4438017 1.4452508 1.4808038 1.4990685 1.5045401 :EIG00121: 1.5083567 1.5294644 1.5411246 1.5595390 1.5597770 :EIG00126: 1.5620524 1.5990544 1.6125744 1.6327679 1.6383106 :EIG00131: 1.7223437 1.7294931 1.7591584 1.7946250 1.8676164 :EIG00136: 1.8786410 1.9224055 1.9340542 1.9355308 1.9966050 :EIG00141: 1.9967129 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385629 0.415666 2.00000000 :BAN00061: 61 0.398559 0.430812 2.00000000 :BAN00062: 62 0.413493 0.433740 2.00000000 :BAN00063: 63 0.415058 0.447771 2.00000000 :BAN00064: 64 0.416403 0.453010 2.00000000 :BAN00065: 65 0.423992 0.468222 2.00000000 :BAN00066: 66 0.425468 0.470563 2.00000000 :BAN00067: 67 0.435546 0.478479 2.00000000 :BAN00068: 68 0.436338 0.494338 1.93495744 :BAN00069: 69 0.476581 0.568252 0.06303588 :BAN00070: 70 0.482072 0.573212 0.00200669 :BAN00071: 71 0.506826 0.597448 0.00000000 :BAN00072: 72 0.513024 0.603661 0.00000000 :BAN00073: 73 0.534292 0.630705 0.00000000 :BAN00074: 74 0.544303 0.633042 0.00000000 :BAN00075: 75 0.583739 0.692760 0.00000000 Energy to separate low and high energystates: 0.10391 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48279 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57598 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.370420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4324 5.5071 0.0265 2.1527 2.1559 2.1239 1.1755 1.0813 1.0948 1.1263 1.0292 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0882 -0.2998 6.0621 -3.3418 0.0759 -0.2832 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3703 0.2870 5.4312 0.4202 0.0203 0.3279 VXX VYY VZZ UP TO R :VZZ001: -1.02114 0.29118 0.72996 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3937 6.4284 6.8301 0.0265 2.1550 2.1518 2.1215 1.3917 1.2416 1.4613 1.3526 1.3829 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2998 6.0619 -3.3393 0.0755 -0.2835 0.0062 -0.5012 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2535 0.3664 0.2874 6.7546 0.4030 0.0203 0.3272 VXX VYY VZZ UP TO R :VZZ002: -0.80779 -0.75435 1.56214 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817954 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1945 1.593310.0176 0.0103 0.5316 0.5302 0.5315 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1183 -0.2606 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2841 1.5758 0.2881 0.0580 0.3926 0.0099 0.4139 QXX QXY QYY QZZ UP TO R :VZZ003: -0.37395 2.01800 0.34916 0.02479 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063570 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2084 0.0244 1.6555 1.6432 1.6432 0.0447 0.0418 0.0473 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7506 -0.3993 0.0053 -0.2771 0.0009 -0.2779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1914 0.2832 0.2031 0.3429 0.0235 0.3939 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81961 -0.62768 4.41037 4.40924 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.037673013 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.141191770 Ry :2S 001: 2S -59.081160088 Ry :2PP001: 2P* -50.882453901 Ry :2P 001: 2P -49.967310898 Ry :3S 001: 3S -5.844967996 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138595656 Ry :2S 002: 2S -59.078309780 Ry :2PP002: 2P* -50.879632743 Ry :2P 002: 2P -49.964487346 Ry :3S 002: 3S -5.842333461 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 394.017 394.014 -1.547 0.000 :1S 003: 1S -858.596783241 Ry :2S 003: 2S -108.076567525 Ry :2PP003: 2P* -96.557038266 Ry :2P 003: 2P -93.875274587 Ry :3S 003: 3S -12.950636467 Ry :3PP003: 3P* -9.080231274 Ry :3P 003: 3P -8.710239457 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446691899 Ry :2S 004: 2S -430.952846022 Ry :2PP004: 2P* -406.070792316 Ry :2P 004: 2P -378.049561632 Ry :3S 004: 3S -90.137725928 Ry :3PP004: 3P* -79.675282477 Ry :3P 004: 3P -74.261818962 Ry :3DD004: 3D* -55.838676827 Ry :3D 004: 3D -54.683381446 Ry :4S 004: 4S -16.850222943 Ry :4PP004: 4P* -13.046729272 Ry :4P 004: 4P -11.909255826 Ry :4DD004: 4D* -5.687991189 Ry :4D 004: 4D -5.494896525 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.117717 0.000000 14798.385395 14804.503111 :RTO002: 2 6.106539 0.000000 14798.379417 14804.485956 :RTO003: 3 40.460055 0.000000 34820.803181 34861.263236 :RTO004: 4 272.504752 0.000000 320142.184316 320414.689068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4840175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0603458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8160081 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0605868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10515 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3731901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596985 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8175304 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0615247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010007 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014489 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007692 :DIS : CHARGE DISTANCE ( 0.0014489 for atom 3 spin 1) 0.0010936 :BIG check (qbig,qrms,qtot) 0.483D-03 0.802D-03 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.47093 DISTAN 0.539D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.196D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.346D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.456D-01 0.200D+00 0.156D+00 0.456D-01 :DIRM : MEMORY 3/8 RESCALE 3.456 RED 0.695 PRED 0.760 NEXT 0.641 :INFO : DMIXM and Projections 0.456D-01 0.641D+00 :DIRP : |BROYD|= 0.589D-02 |PRATT|= 0.678D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.198D-01 |PRATT|= 0.233D-02 ANGLE= 20.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3764811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595609 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8170150 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0611638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93208083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.923 -67.910 1.309 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.309 0.000 -67.910 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.309000000 0.000000000 -67.910000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51163E+00 :EFG001: EFG = 0.92302 *10**21 V / m**2 V20 TOT/SRF= 0.79936 -0.02728 V22 TOT/SRF= -0.26349 -0.00110 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72500 0.00000 0.00000 -0.72500 0.00000 0.00000 0.00000 -0.19801 0.00000 0.00000 -0.19801 0.00000 0.00000 0.00000 0.92302 0.00000 0.00000 0.92302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.57094 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51236E+00 :EFG002: EFG = 0.93176 *10**21 V / m**2 V20 TOT/SRF= 0.80693 -0.02722 V22 TOT/SRF= -0.19462 -0.00056 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66050 0.00000 0.00000 -0.66050 0.00000 0.00000 0.00000 -0.27127 0.00000 0.00000 -0.27127 0.00000 0.00000 0.00000 0.93176 0.00000 0.00000 0.93176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.41774 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29289E+00 :EFG003: EFG = 0.42899 *10**21 V / m**2 V20 TOT/SRF= -0.04695 0.00213 V22 TOT/SRF= -0.40187 -0.00623 V22M TOT/SRF= 0.00325 -0.00040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37476 0.00325 0.00000 -0.37478 0.00000 0.00000 0.00325 0.42898 0.00000 0.00000 0.42899 0.00000 0.00000 0.00000 -0.05422 0.00000 0.00000 -0.05422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0040 0.0000 -0.0040 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.74723 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17212E+00 :EFG004: EFG = -8.78695 *10**21 V / m**2 V20 TOT/SRF= 3.80725 0.02141 V22 TOT/SRF= -6.58881 -0.03673 V22M TOT/SRF= 0.01634 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.78693 0.01634 0.00000 -8.78695 0.00000 0.00000 0.01634 4.39069 0.00000 0.00000 4.39071 0.00000 0.00000 0.00000 4.39624 0.00000 0.00000 4.39624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.144 -456.140 2.003 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2760727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2760727E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3425624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3425624E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2092619E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2092619E-04 :DEN : DENSITY INTEGRALS = -24452.32137989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35509 -0.35509 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60174 -0.60174 :VZERO:v0,v0c,v0x -1.13224 -0.35509 -0.77716 v5,v5c,v5x -1.13224 -0.35509 -0.77716 :VZERY:v0,v0c,v0x -1.41046 -0.60174 -0.80872 v5,v5c,v5x -1.41046 -0.60174 -0.80872 :VZERX:v0,v0c,v0x -0.46384 0.19253 -0.65637 v5,v5c,v5x -0.46384 0.19253 -0.65637 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861719 -3.3839973 -3.3833959 -3.3833714 -3.3804500 :EIG00006: -3.3777437 -3.3776964 -3.3772555 -3.3753820 -3.3748165 :EIG00011: -3.3726547 -3.3720987 -2.0354808 -2.0354560 -2.0352892 :EIG00016: -2.0352636 -2.0352572 -2.0352535 -2.0351924 -2.0351694 :EIG00021: -2.0351616 -2.0351554 -2.0349536 -2.0349509 -2.0344496 :EIG00026: -2.0344263 -2.0343433 -2.0342111 -2.0341855 -2.0341127 :EIG00031: -2.0340477 -2.0340394 -1.4893776 -1.4798186 -0.4323532 :EIG00036: -0.4317803 -0.4267553 -0.3871894 -0.3815464 -0.3815218 :EIG00041: -0.3421225 -0.2420403 -0.2246511 -0.2047651 0.1540915 :EIG00046: 0.1703502 0.1806868 0.2732713 0.2854226 0.2863932 :EIG00051: 0.2943660 0.2977992 0.3243104 0.3375876 0.3535817 :EIG00056: 0.3537774 0.3691677 0.3701159 0.3823649 0.3871051 :EIG00061: 0.4277427 0.4303688 0.4327831 0.4393558 0.4519057 :EIG00066: 0.4534019 0.4711978 0.4720705 0.4910968 0.4918570 :EIG00071: 0.5131605 0.5347780 0.5444981 0.5865497 0.6928289 :EIG00076: 0.6991156 0.6997906 0.7525759 0.7654853 0.8216331 :EIG00081: 0.8267239 0.8525088 0.8779347 0.9328009 0.9329635 :EIG00086: 0.9357359 0.9389016 0.9501998 0.9712101 0.9794362 :EIG00091: 1.0258879 1.0983303 1.0983958 1.1012384 1.1038645 :EIG00096: 1.1229810 1.1323434 1.1526619 1.1534723 1.1552792 :EIG00101: 1.1586891 1.1610215 1.1610349 1.1729144 1.1768071 :EIG00106: 1.1797743 1.1878345 1.2069448 1.2071183 1.2366631 :EIG00111: 1.2589987 1.2715364 1.3115368 1.3763657 1.3763696 :EIG00116: 1.4437865 1.4453595 1.4808951 1.4991552 1.5046006 :EIG00121: 1.5084800 1.5295521 1.5411856 1.5595388 1.5597506 :EIG00126: 1.5621894 1.5991381 1.6125505 1.6329177 1.6385254 :EIG00131: 1.7223870 1.7295093 1.7592325 1.7947975 1.8677630 :EIG00136: 1.8787990 1.9224242 1.9341572 1.9355934 1.9967501 :EIG00141: 1.9968415 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385845 0.415818 2.00000000 :BAN00061: 61 0.398721 0.430990 2.00000000 :BAN00062: 62 0.413643 0.433855 2.00000000 :BAN00063: 63 0.415236 0.447901 2.00000000 :BAN00064: 64 0.416617 0.453086 2.00000000 :BAN00065: 65 0.424165 0.468391 2.00000000 :BAN00066: 66 0.425634 0.470741 2.00000000 :BAN00067: 67 0.435667 0.478645 2.00000000 :BAN00068: 68 0.436449 0.494439 1.93516807 :BAN00069: 69 0.476739 0.568306 0.06284271 :BAN00070: 70 0.482180 0.573251 0.00198922 :BAN00071: 71 0.506977 0.597471 0.00000000 :BAN00072: 72 0.513136 0.603674 0.00000000 :BAN00073: 73 0.534422 0.630801 0.00000000 :BAN00074: 74 0.544434 0.633142 0.00000000 :BAN00075: 75 0.583843 0.692829 0.00000000 Energy to separate low and high energystates: 0.10409 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48292 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57612 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368663 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4323 5.5056 0.0265 2.1527 2.1558 2.1238 1.1748 1.0818 1.0942 1.1265 1.0283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2997 6.0621 -3.3417 0.0758 -0.2832 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2518 0.3702 0.2871 5.4297 0.4203 0.0203 0.3281 VXX VYY VZZ UP TO R :VZZ001: -1.06798 0.30981 0.75817 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685329 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3936 6.4282 6.8302 0.0265 2.1550 2.1517 2.1215 1.3917 1.2416 1.4609 1.3532 1.3829 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2997 6.0619 -3.3392 0.0754 -0.2834 0.0062 -0.5011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2536 0.3663 0.2875 6.7547 0.4032 0.0203 0.3273 VXX VYY VZZ UP TO R :VZZ002: -0.80198 -0.73437 1.53634 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1945 1.593610.0176 0.0103 0.5317 0.5303 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2605 0.0175 -0.3882 9.9596 -2.0347 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5761 0.2882 0.0580 0.3928 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.37195 2.01813 0.35100 0.02094 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.064078 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2087 0.0245 1.6555 1.6433 1.6433 0.0448 0.0419 0.0474 0.0468 0.0280 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4814 4.7508 -0.3994 0.0053 -0.2770 0.0009 -0.2779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2790 0.1913 0.2833 0.2034 0.3431 0.0236 0.3939 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82552 -0.63069 4.41378 4.41174 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.034459284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.141050924 Ry :2S 001: 2S -59.081109899 Ry :2PP001: 2P* -50.882393399 Ry :2P 001: 2P -49.967251234 Ry :3S 001: 3S -5.844852639 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138339371 Ry :2S 002: 2S -59.078167070 Ry :2PP002: 2P* -50.879475540 Ry :2P 002: 2P -49.964331362 Ry :3S 002: 3S -5.842206645 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.766 390.764 -1.161 0.000 :1S 003: 1S -858.597058334 Ry :2S 003: 2S -108.076797491 Ry :2PP003: 2P* -96.557275757 Ry :2P 003: 2P -93.875511097 Ry :3S 003: 3S -12.950784951 Ry :3PP003: 3P* -9.080378254 Ry :3P 003: 3P -8.710384497 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.447018911 Ry :2S 004: 2S -430.953162292 Ry :2PP004: 2P* -406.071110812 Ry :2P 004: 2P -378.049879363 Ry :3S 004: 3S -90.138021061 Ry :3PP004: 3P* -79.675578733 Ry :3P 004: 3P -74.262113989 Ry :3DD004: 3D* -55.838974977 Ry :3D 004: 3D -54.683679192 Ry :4S 004: 4S -16.850482269 Ry :4PP004: 4P* -13.046986570 Ry :4P 004: 4P -11.909510618 Ry :4DD004: 4D* -5.688239548 Ry :4D 004: 4D -5.495143952 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.115696 0.000000 14798.386450 14804.502146 :RTO002: 2 6.105012 0.000000 14798.378688 14804.483700 :RTO003: 3 40.462684 0.000000 34820.806253 34861.268937 :RTO004: 4 272.516754 0.000000 320142.189403 320414.706157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4853534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8163749 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0610884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10535 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3764811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595609 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8170150 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0611638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007220 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002113 :DIS : CHARGE DISTANCE ( 0.0010244 for atom 1 spin 1) 0.0007247 :BIG check (qbig,qrms,qtot) 0.341D-03 0.550D-03 0.725D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.47730 DISTAN 0.325D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.114D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.343D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.782D-01 0.200D+00 0.172D+00 0.782D-01 :DIRM : MEMORY 4/8 RESCALE 3.425 RED 0.584 PRED 0.641 NEXT 0.580 :INFO : DMIXM and Projections 0.782D-01 0.580D+00 :DIRP : |BROYD|= 0.546D-02 |PRATT|= 0.694D-03 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.179D-01 |PRATT|= 0.233D-02 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3795145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0568095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0593893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165692 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609055 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93163531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.381 -65.376 0.842 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.842 0.000 -65.376 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.842000000 0.000000000 -65.376000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51186E+00 :EFG001: EFG = 0.91215 *10**21 V / m**2 V20 TOT/SRF= 0.78995 -0.02733 V22 TOT/SRF= -0.24171 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69778 0.00000 0.00000 -0.69778 0.00000 0.00000 0.00000 -0.21437 0.00000 0.00000 -0.21437 0.00000 0.00000 0.00000 0.91215 0.00000 0.00000 0.91215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52997 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51256E+00 :EFG002: EFG = 0.95890 *10**21 V / m**2 V20 TOT/SRF= 0.83043 -0.02703 V22 TOT/SRF= -0.18961 -0.00046 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66906 0.00000 0.00000 -0.66906 0.00000 0.00000 0.00000 -0.28984 0.00000 0.00000 -0.28984 0.00000 0.00000 0.00000 0.95890 0.00000 0.00000 0.95890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39548 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29296E+00 :EFG003: EFG = 0.39885 *10**21 V / m**2 V20 TOT/SRF= -0.00950 0.00234 V22 TOT/SRF= -0.39328 -0.00618 V22M TOT/SRF= 0.00853 -0.00037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38780 0.00853 0.00000 -0.38789 0.00000 0.00000 0.00853 0.39876 0.00000 0.00000 0.39885 0.00000 0.00000 0.00000 -0.01096 0.00000 0.00000 -0.01096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0108 0.0000 -0.0108 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.94502 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17214E+00 :EFG004: EFG = -8.82642 *10**21 V / m**2 V20 TOT/SRF= 3.82352 0.02148 V22 TOT/SRF= -6.61891 -0.03688 V22M TOT/SRF= 0.00957 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82642 0.00957 0.00000 -8.82642 0.00000 0.00000 0.00957 4.41139 0.00000 0.00000 4.41140 0.00000 0.00000 0.00000 4.41502 0.00000 0.00000 4.41502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.303 -454.299 1.856 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3431401E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3431401E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2096011E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2096011E-04 :DEN : DENSITY INTEGRALS = -24452.31089149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35508 -0.35508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60182 -0.60182 :VZERO:v0,v0c,v0x -1.13233 -0.35508 -0.77724 v5,v5c,v5x -1.13233 -0.35508 -0.77724 :VZERY:v0,v0c,v0x -1.41060 -0.60182 -0.80878 v5,v5c,v5x -1.41060 -0.60182 -0.80878 :VZERX:v0,v0c,v0x -0.46385 0.19255 -0.65640 v5,v5c,v5x -0.46385 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3861325 -3.3840001 -3.3833749 -3.3832734 -3.3804116 :EIG00006: -3.3776909 -3.3775736 -3.3772021 -3.3752886 -3.3747230 :EIG00011: -3.3726342 -3.3720785 -2.0355632 -2.0355558 -2.0353718 :EIG00016: -2.0353492 -2.0353462 -2.0353397 -2.0352874 -2.0352699 :EIG00021: -2.0352614 -2.0352552 -2.0350493 -2.0350467 -2.0345422 :EIG00026: -2.0345151 -2.0344299 -2.0342986 -2.0342836 -2.0342048 :EIG00031: -2.0341436 -2.0341366 -1.4894085 -1.4798501 -0.4323797 :EIG00036: -0.4318071 -0.4267367 -0.3871764 -0.3815771 -0.3815529 :EIG00041: -0.3420494 -0.2419963 -0.2246006 -0.2047205 0.1542013 :EIG00046: 0.1704196 0.1807672 0.2733827 0.2855287 0.2864228 :EIG00051: 0.2944121 0.2978601 0.3243665 0.3376845 0.3536544 :EIG00056: 0.3538473 0.3692394 0.3701975 0.3824546 0.3872270 :EIG00061: 0.4278227 0.4304340 0.4328817 0.4394619 0.4520095 :EIG00066: 0.4534064 0.4713182 0.4721752 0.4911890 0.4919007 :EIG00071: 0.5131819 0.5348399 0.5445448 0.5865647 0.6928883 :EIG00076: 0.6991720 0.6997888 0.7526547 0.7655324 0.8216800 :EIG00081: 0.8267814 0.8525966 0.8780602 0.9328637 0.9330109 :EIG00086: 0.9357727 0.9389341 0.9501886 0.9712413 0.9795327 :EIG00091: 1.0258915 1.0983060 1.0983645 1.1012170 1.1039479 :EIG00096: 1.1229600 1.1323147 1.1526166 1.1534759 1.1552383 :EIG00101: 1.1586684 1.1610158 1.1610259 1.1729271 1.1767716 :EIG00106: 1.1797262 1.1878012 1.2070161 1.2071736 1.2366591 :EIG00111: 1.2590479 1.2715935 1.3115777 1.3764163 1.3764238 :EIG00116: 1.4438054 1.4454426 1.4809713 1.4992253 1.5046762 :EIG00121: 1.5085708 1.5296298 1.5412467 1.5595907 1.5597808 :EIG00126: 1.5622715 1.5992034 1.6125859 1.6330134 1.6386482 :EIG00131: 1.7224453 1.7295634 1.7593075 1.7949193 1.8678765 :EIG00136: 1.8789190 1.9224777 1.9342507 1.9356643 1.9968617 :EIG00141: 1.9969394 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385962 0.415900 2.00000000 :BAN00061: 61 0.398815 0.431090 2.00000000 :BAN00062: 62 0.413741 0.433931 2.00000000 :BAN00063: 63 0.415322 0.447950 2.00000000 :BAN00064: 64 0.416736 0.453090 2.00000000 :BAN00065: 65 0.424263 0.468484 2.00000000 :BAN00066: 66 0.425727 0.470822 2.00000000 :BAN00067: 67 0.435729 0.478723 2.00000000 :BAN00068: 68 0.436508 0.494492 1.93519845 :BAN00069: 69 0.476836 0.568365 0.06282257 :BAN00070: 70 0.482227 0.573303 0.00197897 :BAN00071: 71 0.507065 0.597499 0.00000000 :BAN00072: 72 0.513156 0.603698 0.00000000 :BAN00073: 73 0.534473 0.630864 0.00000000 :BAN00074: 74 0.544493 0.633208 0.00000000 :BAN00075: 75 0.583895 0.692888 0.00000000 Energy to separate low and high energystates: 0.10420 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48299 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57619 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4322 5.5057 0.0265 2.1526 2.1558 2.1238 1.1745 1.0823 1.0940 1.1269 1.0280 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3416 0.0758 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2518 0.3701 0.2872 5.4299 0.4204 0.0203 0.3281 VXX VYY VZZ UP TO R :VZZ001: -1.10201 0.32322 0.77879 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685019 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3935 6.4282 6.8300 0.0265 2.1550 2.1517 2.1215 1.3916 1.2416 1.4605 1.3535 1.3827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3391 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3057 0.2537 0.3663 0.2876 6.7546 0.4033 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.79747 -0.72064 1.51811 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818511 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593810.0176 0.0103 0.5318 0.5304 0.5317 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2604 0.0175 -0.3883 9.9596 -2.0348 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2844 1.5763 0.2883 0.0580 0.3929 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.36981 2.01644 0.35229 0.01751 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.064227 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2088 0.0245 1.6555 1.6433 1.6433 0.0448 0.0419 0.0474 0.0468 0.0280 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4814 4.7508 -0.3994 0.0053 -0.2770 0.0009 -0.2779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2791 0.1913 0.2834 0.2035 0.3432 0.0236 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82969 -0.63185 4.41599 4.41369 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.032912742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140913133 Ry :2S 001: 2S -59.081074267 Ry :2PP001: 2P* -50.882344579 Ry :2P 001: 2P -49.967203526 Ry :3S 001: 3S -5.844831879 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138071901 Ry :2S 002: 2S -59.078015154 Ry :2PP002: 2P* -50.879307822 Ry :2P 002: 2P -49.964164996 Ry :3S 002: 3S -5.842130063 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.722 389.720 -1.168 0.000 :1S 003: 1S -858.597223423 Ry :2S 003: 2S -108.076934939 Ry :2PP003: 2P* -96.557417457 Ry :2P 003: 2P -93.875652245 Ry :3S 003: 3S -12.950886119 Ry :3PP003: 3P* -9.080478504 Ry :3P 003: 3P -8.710483825 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.447123206 Ry :2S 004: 2S -430.953263556 Ry :2PP004: 2P* -406.071212675 Ry :2P 004: 2P -378.049981016 Ry :3S 004: 3S -90.138116056 Ry :3PP004: 3P* -79.675674070 Ry :3P 004: 3P -74.262208924 Ry :3DD004: 3D* -55.839070895 Ry :3D 004: 3D -54.683774982 Ry :4S 004: 4S -16.850563299 Ry :4PP004: 4P* -13.047066644 Ry :4P 004: 4P -11.909589561 Ry :4DD004: 4D* -5.688315295 Ry :4D 004: 4D -5.495219251 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114800 0.000000 14798.385862 14804.500662 :RTO002: 2 6.104256 0.000000 14798.376752 14804.481008 :RTO003: 3 40.465103 0.000000 34820.807805 34861.272908 :RTO004: 4 272.521949 0.000000 320142.191330 320414.713279 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4848771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0612368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10504 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3795145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0568095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0593893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165692 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609055 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002889 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002759 :DIS : CHARGE DISTANCE ( 0.0015230 for atom 1 spin 1) 0.0006637 :BIG check (qbig,qrms,qtot) 0.508D-03 0.587D-03 0.664D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48388 DISTAN 0.159D-02 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.743D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.348D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.123D+00 0.200D+00 0.465D+00 0.123D+00 :DIRM : MEMORY 5/8 RESCALE 3.482 RED 0.638 PRED 0.580 NEXT 0.215 :INFO : DMIXM and Projections 0.123D+00 0.215D+00 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.541D-03 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.782D-02 |PRATT|= 0.233D-02 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0593027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8164995 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93153994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 64.583 -64.579 0.688 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.688 0.000 -64.579 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.688000000 0.000000000 -64.579000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51164E+00 :EFG001: EFG = 0.92386 *10**21 V / m**2 V20 TOT/SRF= 0.80009 -0.02755 V22 TOT/SRF= -0.25272 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71466 0.00000 0.00000 -0.71466 0.00000 0.00000 0.00000 -0.20921 0.00000 0.00000 -0.20921 0.00000 0.00000 0.00000 0.92386 0.00000 0.00000 0.92386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.54710 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51241E+00 :EFG002: EFG = 0.94209 *10**21 V / m**2 V20 TOT/SRF= 0.81587 -0.02733 V22 TOT/SRF= -0.19286 -0.00045 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66390 0.00000 0.00000 -0.66390 0.00000 0.00000 0.00000 -0.27818 0.00000 0.00000 -0.27818 0.00000 0.00000 0.00000 0.94209 0.00000 0.00000 0.94209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.40943 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29294E+00 :EFG003: EFG = -0.39147 *10**21 V / m**2 V20 TOT/SRF= 0.00290 0.00237 V22 TOT/SRF= -0.38965 -0.00621 V22M TOT/SRF= 0.01045 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39133 0.01045 0.00000 -0.39147 0.00000 0.00000 0.01045 0.38798 0.00000 0.00000 0.38812 0.00000 0.00000 0.00000 0.00335 0.00000 0.00000 0.00335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0134 0.0000 -0.0134 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.98287 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17233E+00 :EFG004: EFG = -8.84713 *10**21 V / m**2 V20 TOT/SRF= 3.83183 0.02137 V22 TOT/SRF= -6.63481 -0.03672 V22M TOT/SRF= 0.00544 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84712 0.00544 0.00000 -8.84713 0.00000 0.00000 0.00544 4.42250 0.00000 0.00000 4.42251 0.00000 0.00000 0.00000 4.42462 0.00000 0.00000 4.42462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.371 -461.360 3.264 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758521E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433322E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2097766E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2097766E-04 :DEN : DENSITY INTEGRALS = -24452.37900198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35536 -0.35536 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60187 -0.60187 :VZERO:v0,v0c,v0x -1.13259 -0.35536 -0.77723 v5,v5c,v5x -1.13259 -0.35536 -0.77723 :VZERY:v0,v0c,v0x -1.41066 -0.60187 -0.80879 v5,v5c,v5x -1.41066 -0.60187 -0.80879 :VZERX:v0,v0c,v0x -0.46384 0.19256 -0.65640 v5,v5c,v5x -0.46384 0.19256 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860498 -3.3838790 -3.3832532 -3.3832330 -3.3803269 :EIG00006: -3.3776027 -3.3775322 -3.3771141 -3.3751752 -3.3746094 :EIG00011: -3.3725037 -3.3719478 -2.0354834 -2.0354790 -2.0352919 :EIG00016: -2.0352726 -2.0352663 -2.0352599 -2.0352104 -2.0351935 :EIG00021: -2.0351845 -2.0351783 -2.0349728 -2.0349701 -2.0344653 :EIG00026: -2.0344374 -2.0343517 -2.0342207 -2.0342061 -2.0341261 :EIG00031: -2.0340657 -2.0340589 -1.4891764 -1.4796177 -0.4321455 :EIG00036: -0.4315745 -0.4265829 -0.3869997 -0.3813389 -0.3813172 :EIG00041: -0.3420982 -0.2420089 -0.2246333 -0.2047223 0.1541507 :EIG00046: 0.1704654 0.1807077 0.2733777 0.2855274 0.2864273 :EIG00051: 0.2944846 0.2978758 0.3243413 0.3376854 0.3536365 :EIG00056: 0.3538296 0.3692239 0.3702138 0.3825157 0.3872262 :EIG00061: 0.4279203 0.4304475 0.4329498 0.4395027 0.4520565 :EIG00066: 0.4534621 0.4713595 0.4722118 0.4912142 0.4919295 :EIG00071: 0.5132143 0.5349168 0.5445671 0.5867542 0.6929384 :EIG00076: 0.6992489 0.6998674 0.7526711 0.7656120 0.8218030 :EIG00081: 0.8268612 0.8526320 0.8780490 0.9329421 0.9330966 :EIG00086: 0.9358872 0.9390699 0.9504080 0.9713410 0.9795493 :EIG00091: 1.0260996 1.0985470 1.0986064 1.1014429 1.1039777 :EIG00096: 1.1231740 1.1325522 1.1528864 1.1536468 1.1555016 :EIG00101: 1.1588960 1.1612074 1.1612177 1.1730928 1.1770260 :EIG00106: 1.1799984 1.1880486 1.2070373 1.2072023 1.2368549 :EIG00111: 1.2591728 1.2716350 1.3116990 1.3764960 1.3765034 :EIG00116: 1.4438901 1.4454468 1.4809881 1.4992524 1.5047485 :EIG00121: 1.5085590 1.5296711 1.5412784 1.5597299 1.5599210 :EIG00126: 1.5622580 1.5992243 1.6127279 1.6329860 1.6385500 :EIG00131: 1.7225074 1.7296843 1.7593661 1.7948917 1.8678701 :EIG00136: 1.8789140 1.9225844 1.9342759 1.9357331 1.9968637 :EIG00141: 1.9969430 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385945 0.415970 2.00000000 :BAN00061: 61 0.398858 0.431155 2.00000000 :BAN00062: 62 0.413802 0.434011 2.00000000 :BAN00063: 63 0.415358 0.447997 2.00000000 :BAN00064: 64 0.416753 0.453146 2.00000000 :BAN00065: 65 0.424326 0.468527 2.00000000 :BAN00066: 66 0.425789 0.470888 2.00000000 :BAN00067: 67 0.435796 0.478753 2.00000000 :BAN00068: 68 0.436574 0.494542 1.93486264 :BAN00069: 69 0.476878 0.568475 0.06309319 :BAN00070: 70 0.482252 0.573419 0.00204417 :BAN00071: 71 0.507097 0.597595 0.00000000 :BAN00072: 72 0.513189 0.603801 0.00000000 :BAN00073: 73 0.534505 0.630925 0.00000000 :BAN00074: 74 0.544557 0.633266 0.00000000 :BAN00075: 75 0.583935 0.692938 0.00000000 Energy to separate low and high energystates: 0.10415 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48304 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57624 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4323 5.5054 0.0265 2.1527 2.1558 2.1238 1.1744 1.0822 1.0938 1.1269 1.0281 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2997 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2518 0.3702 0.2872 5.4295 0.4205 0.0203 0.3282 VXX VYY VZZ UP TO R :VZZ001: -1.08856 0.31498 0.77358 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685266 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3936 6.4283 6.8300 0.0265 2.1550 2.1517 2.1215 1.3915 1.2416 1.4607 1.3535 1.3827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2997 6.0619 -3.3390 0.0754 -0.2834 0.0062 -0.5011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2537 0.3664 0.2876 6.7546 0.4033 0.0203 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.80321 -0.72914 1.53235 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818607 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593810.0176 0.0103 0.5318 0.5304 0.5317 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2605 0.0175 -0.3880 9.9596 -2.0347 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2844 1.5763 0.2883 0.0580 0.3928 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.36939 2.01673 0.35302 0.01636 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063941 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2086 0.0245 1.6555 1.6433 1.6433 0.0448 0.0418 0.0473 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2770 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2791 0.1913 0.2834 0.2033 0.3432 0.0236 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82345 -0.63081 4.41326 4.41019 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.023485081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140349003 Ry :2S 001: 2S -59.080606198 Ry :2PP001: 2P* -50.881858690 Ry :2P 001: 2P -49.966719263 Ry :3S 001: 3S -5.844698067 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137671066 Ry :2S 002: 2S -59.077682555 Ry :2PP002: 2P* -50.878962466 Ry :2P 002: 2P -49.963820802 Ry :3S 002: 3S -5.842039360 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.692 393.687 -2.001 0.000 :1S 003: 1S -858.597010562 Ry :2S 003: 2S -108.076752050 Ry :2PP003: 2P* -96.557228465 Ry :2P 003: 2P -93.875464058 Ry :3S 003: 3S -12.950800858 Ry :3PP003: 3P* -9.080394308 Ry :3P 003: 3P -8.710401687 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446734519 Ry :2S 004: 2S -430.952891402 Ry :2PP004: 2P* -406.070837043 Ry :2P 004: 2P -378.049606568 Ry :3S 004: 3S -90.137774902 Ry :3PP004: 3P* -79.675331294 Ry :3P 004: 3P -74.261867839 Ry :3DD004: 3D* -55.838725411 Ry :3D 004: 3D -54.683430068 Ry :4S 004: 4S -16.850265154 Ry :4PP004: 4P* -13.046770455 Ry :4P 004: 4P -11.909295932 Ry :4DD004: 4D* -5.688027393 Ry :4D 004: 4D -5.494932215 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.116366 0.000000 14798.378592 14804.494957 :RTO002: 2 6.105454 0.000000 14798.371522 14804.476975 :RTO003: 3 40.465974 0.000000 34820.804695 34861.270669 :RTO004: 4 272.514440 0.000000 320142.185039 320414.699479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4848429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0591644 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8166606 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609484 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10506 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0593027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8164995 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001328 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000928 :DIS : CHARGE DISTANCE ( 0.0001361 for atom 1 spin 1) 0.0001231 :BIG check (qbig,qrms,qtot) 0.454D-04 0.878D-04 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48644 DISTAN 0.607D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.117D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.245D+00 0.200D+00 0.117D+00 0.117D+00 :DIRM : MEMORY 6/8 RESCALE 3.255 RED 0.175 PRED 0.215 NEXT 0.854 :INFO : DMIXM and Projections 0.117D+00 0.854D+00 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.185D-03 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.763D-03 |PRATT|= 0.387D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3799983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592906 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165178 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93156802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.685 -67.673 1.263 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.263 0.000 -67.673 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.263000000 0.000000000 -67.673000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51163E+00 :EFG001: EFG = 0.92790 *10**21 V / m**2 V20 TOT/SRF= 0.80359 -0.02755 V22 TOT/SRF= -0.25603 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71998 0.00000 0.00000 -0.71998 0.00000 0.00000 0.00000 -0.20792 0.00000 0.00000 -0.20792 0.00000 0.00000 0.00000 0.92790 0.00000 0.00000 0.92790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55184 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51241E+00 :EFG002: EFG = 0.93793 *10**21 V / m**2 V20 TOT/SRF= 0.81227 -0.02736 V22 TOT/SRF= -0.19414 -0.00046 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66310 0.00000 0.00000 -0.66310 0.00000 0.00000 0.00000 -0.27483 0.00000 0.00000 -0.27483 0.00000 0.00000 0.00000 0.93793 0.00000 0.00000 0.93793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.41397 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29296E+00 :EFG003: EFG = -0.39163 *10**21 V / m**2 V20 TOT/SRF= 0.00434 0.00237 V22 TOT/SRF= -0.38898 -0.00621 V22M TOT/SRF= 0.01061 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39149 0.01061 0.00000 -0.39163 0.00000 0.00000 0.01061 0.38647 0.00000 0.00000 0.38662 0.00000 0.00000 0.00000 0.00501 0.00000 0.00000 0.00501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0136 0.0000 -0.0136 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.97439 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.85037 *10**21 V / m**2 V20 TOT/SRF= 3.83306 0.02136 V22 TOT/SRF= -6.63735 -0.03671 V22M TOT/SRF= 0.00474 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85037 0.00474 0.00000 -8.85037 0.00000 0.00000 0.00474 4.42433 0.00000 0.00000 4.42433 0.00000 0.00000 0.00000 4.42604 0.00000 0.00000 4.42604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.697 -461.685 3.400 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758575E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433733E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098058E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098058E-04 :DEN : DENSITY INTEGRALS = -24452.38762837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60188 -0.60188 :VZERO:v0,v0c,v0x -1.13261 -0.35538 -0.77723 v5,v5c,v5x -1.13261 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41067 -0.60188 -0.80880 v5,v5c,v5x -1.41067 -0.60188 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19256 -0.65640 v5,v5c,v5x -0.46384 0.19256 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860444 -3.3838609 -3.3832349 -3.3832341 -3.3803214 :EIG00006: -3.3775905 -3.3775333 -3.3771020 -3.3751707 -3.3746050 :EIG00011: -3.3724845 -3.3719286 -2.0354439 -2.0354393 -2.0352524 :EIG00016: -2.0352329 -2.0352268 -2.0352204 -2.0351707 -2.0351538 :EIG00021: -2.0351448 -2.0351387 -2.0349330 -2.0349304 -2.0344256 :EIG00026: -2.0343977 -2.0343121 -2.0341810 -2.0341665 -2.0340865 :EIG00031: -2.0340261 -2.0340193 -1.4891665 -1.4796077 -0.4321347 :EIG00036: -0.4315644 -0.4265754 -0.3869935 -0.3813280 -0.3813071 :EIG00041: -0.3420880 -0.2419951 -0.2246199 -0.2047098 0.1541548 :EIG00046: 0.1704749 0.1807139 0.2733839 0.2855328 0.2864379 :EIG00051: 0.2944960 0.2978859 0.3243446 0.3376938 0.3536451 :EIG00056: 0.3538382 0.3692292 0.3702163 0.3825277 0.3872288 :EIG00061: 0.4279308 0.4304587 0.4329593 0.4395100 0.4520611 :EIG00066: 0.4534736 0.4713666 0.4722193 0.4912198 0.4919380 :EIG00071: 0.5132202 0.5349298 0.5445700 0.5867641 0.6929503 :EIG00076: 0.6992604 0.6998822 0.7526783 0.7656199 0.8218110 :EIG00081: 0.8268667 0.8526388 0.8780536 0.9329461 0.9331033 :EIG00086: 0.9358959 0.9390808 0.9504186 0.9713500 0.9795549 :EIG00091: 1.0261105 1.0985596 1.0986196 1.1014525 1.1039845 :EIG00096: 1.1231860 1.1325646 1.1529001 1.1536568 1.1555150 :EIG00101: 1.1589082 1.1612180 1.1612285 1.1731020 1.1770385 :EIG00106: 1.1800115 1.1880613 1.2070444 1.2072122 1.2368669 :EIG00111: 1.2591845 1.2716448 1.3117088 1.3765042 1.3765114 :EIG00116: 1.4439032 1.4454538 1.4809959 1.4992620 1.5047558 :EIG00121: 1.5085645 1.5296807 1.5412873 1.5597393 1.5599317 :EIG00126: 1.5622646 1.5992345 1.6127384 1.6329932 1.6385534 :EIG00131: 1.7225161 1.7296950 1.7593738 1.7948943 1.8678737 :EIG00136: 1.8789174 1.9225954 1.9342832 1.9357409 1.9968669 :EIG00141: 1.9969473 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385948 0.415977 2.00000000 :BAN00061: 61 0.398865 0.431165 2.00000000 :BAN00062: 62 0.413815 0.434021 2.00000000 :BAN00063: 63 0.415367 0.448006 2.00000000 :BAN00064: 64 0.416757 0.453158 2.00000000 :BAN00065: 65 0.424336 0.468535 2.00000000 :BAN00066: 66 0.425799 0.470900 2.00000000 :BAN00067: 67 0.435805 0.478760 2.00000000 :BAN00068: 68 0.436584 0.494552 1.93483545 :BAN00069: 69 0.476886 0.568484 0.06311719 :BAN00070: 70 0.482261 0.573429 0.00204737 :BAN00071: 71 0.507103 0.597606 0.00000000 :BAN00072: 72 0.513195 0.603812 0.00000000 :BAN00073: 73 0.534508 0.630936 0.00000000 :BAN00074: 74 0.544570 0.633277 0.00000000 :BAN00075: 75 0.583942 0.692950 0.00000000 Energy to separate low and high energystates: 0.10415 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48305 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57625 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4324 5.5054 0.0265 2.1527 2.1558 2.1238 1.1744 1.0822 1.0938 1.1268 1.0282 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2997 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2518 0.3702 0.2872 5.4295 0.4205 0.0203 0.3282 VXX VYY VZZ UP TO R :VZZ001: -1.08343 0.31312 0.77031 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3936 6.4283 6.8301 0.0265 2.1550 2.1517 2.1215 1.3915 1.2417 1.4607 1.3535 1.3827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2997 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2537 0.3664 0.2876 6.7546 0.4033 0.0203 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.80409 -0.73162 1.53571 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593810.0176 0.0103 0.5318 0.5304 0.5317 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2604 0.0175 -0.3880 9.9596 -2.0347 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2844 1.5763 0.2883 0.0580 0.3929 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.36928 2.01663 0.35305 0.01623 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063940 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2086 0.0245 1.6555 1.6433 1.6433 0.0448 0.0418 0.0474 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2770 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2791 0.1913 0.2834 0.2033 0.3432 0.0236 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82324 -0.63060 4.41319 4.41005 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.021055045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140330640 Ry :2S 001: 2S -59.080582763 Ry :2PP001: 2P* -50.881835647 Ry :2P 001: 2P -49.966696190 Ry :3S 001: 3S -5.844686062 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137668108 Ry :2S 002: 2S -59.077671645 Ry :2PP002: 2P* -50.878952473 Ry :2P 002: 2P -49.963810731 Ry :3S 002: 3S -5.842030368 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.879 393.874 -2.081 0.000 :1S 003: 1S -858.596948329 Ry :2S 003: 2S -108.076695199 Ry :2PP003: 2P* -96.557170619 Ry :2P 003: 2P -93.875406344 Ry :3S 003: 3S -12.950759285 Ry :3PP003: 3P* -9.080353011 Ry :3P 003: 3P -8.710360755 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446709400 Ry :2S 004: 2S -430.952867776 Ry :2PP004: 2P* -406.070813122 Ry :2P 004: 2P -378.049582748 Ry :3S 004: 3S -90.137753802 Ry :3PP004: 3P* -79.675310058 Ry :3P 004: 3P -74.261846750 Ry :3DD004: 3D* -55.838703962 Ry :3D 004: 3D -54.683408667 Ry :4S 004: 4S -16.850248260 Ry :4PP004: 4P* -13.046753779 Ry :4P 004: 4P -11.909279531 Ry :4DD004: 4D* -5.688011632 Ry :4D 004: 4D -5.494916549 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.116477 0.000000 14798.378404 14804.494881 :RTO002: 2 6.105523 0.000000 14798.371542 14804.477065 :RTO003: 3 40.465585 0.000000 34820.804161 34861.269747 :RTO004: 4 272.514154 0.000000 320142.184440 320414.698594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4849187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0591962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8166235 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10504 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3799983 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592906 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165178 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000987 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000875 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000706 :DIS : CHARGE DISTANCE ( 0.0001164 for atom 2 spin 1) 0.0000921 :BIG check (qbig,qrms,qtot) 0.388D-04 0.660D-04 0.921D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48672 DISTAN 0.438D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.911D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.313D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.153D+00 0.200D+00 0.217D+00 0.153D+00 :DIRM : MEMORY 7/8 RESCALE 3.134 RED 0.766 PRED 0.854 NEXT 0.460 :INFO : DMIXM and Projections 0.153D+00 0.460D+00 :DIRP : |BROYD|= 0.566D-03 |PRATT|= 0.167D-03 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.384D-03 ANGLE= 16.6 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3799290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165626 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93157644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.824 -67.811 1.319 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.319 0.000 -67.811 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.319000000 0.000000000 -67.811000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51165E+00 :EFG001: EFG = 0.93604 *10**21 V / m**2 V20 TOT/SRF= 0.81063 -0.02752 V22 TOT/SRF= -0.26191 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72993 0.00000 0.00000 -0.72993 0.00000 0.00000 0.00000 -0.20611 0.00000 0.00000 -0.20611 0.00000 0.00000 0.00000 0.93604 0.00000 0.00000 0.93604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55961 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93120 *10**21 V / m**2 V20 TOT/SRF= 0.80645 -0.02738 V22 TOT/SRF= -0.19677 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66238 0.00000 0.00000 -0.66238 0.00000 0.00000 0.00000 -0.26883 0.00000 0.00000 -0.26883 0.00000 0.00000 0.00000 0.93120 0.00000 0.00000 0.93120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42262 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39136 *10**21 V / m**2 V20 TOT/SRF= 0.00619 0.00234 V22 TOT/SRF= -0.38764 -0.00621 V22M TOT/SRF= 0.01065 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39121 0.01065 0.00000 -0.39136 0.00000 0.00000 0.01065 0.38407 0.00000 0.00000 0.38422 0.00000 0.00000 0.00000 0.00714 0.00000 0.00000 0.00714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.96349 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17233E+00 :EFG004: EFG = -8.85587 *10**21 V / m**2 V20 TOT/SRF= 3.83506 0.02136 V22 TOT/SRF= -6.64170 -0.03672 V22M TOT/SRF= 0.00358 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85587 0.00358 0.00000 -8.85587 0.00000 0.00000 0.00358 4.42752 0.00000 0.00000 4.42752 0.00000 0.00000 0.00000 4.42835 0.00000 0.00000 4.42835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.287 -461.275 3.411 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434556E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098505E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098505E-04 :DEN : DENSITY INTEGRALS = -24452.39559610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60189 -0.60189 :VZERO:v0,v0c,v0x -1.13261 -0.35538 -0.77723 v5,v5c,v5x -1.13261 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41068 -0.60189 -0.80880 v5,v5c,v5x -1.41068 -0.60189 -0.80880 :VZERX:v0,v0c,v0x -0.46385 0.19255 -0.65640 v5,v5c,v5x -0.46385 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860465 -3.3838405 -3.3832506 -3.3832145 -3.3803235 :EIG00006: -3.3775808 -3.3775501 -3.3770924 -3.3751805 -3.3746148 :EIG00011: -3.3724683 -3.3719123 -2.0353723 -2.0353668 -2.0351808 :EIG00016: -2.0351601 -2.0351552 -2.0351487 -2.0350979 -2.0350813 :EIG00021: -2.0350723 -2.0350661 -2.0348603 -2.0348576 -2.0343530 :EIG00026: -2.0343253 -2.0342398 -2.0341087 -2.0340943 -2.0340146 :EIG00031: -2.0339540 -2.0339471 -1.4891742 -1.4796155 -0.4321415 :EIG00036: -0.4315727 -0.4265783 -0.3870019 -0.3813352 -0.3813158 :EIG00041: -0.3420563 -0.2419611 -0.2245836 -0.2046799 0.1541729 :EIG00046: 0.1704902 0.1807383 0.2733988 0.2855443 0.2864606 :EIG00051: 0.2945117 0.2979077 0.3243540 0.3377130 0.3536675 :EIG00056: 0.3538604 0.3692427 0.3702169 0.3825440 0.3872329 :EIG00061: 0.4279379 0.4304826 0.4329679 0.4395194 0.4520612 :EIG00066: 0.4534882 0.4713738 0.4722298 0.4912272 0.4919513 :EIG00071: 0.5132255 0.5349453 0.5445697 0.5867604 0.6929700 :EIG00076: 0.6992737 0.6999031 0.7526942 0.7656263 0.8218123 :EIG00081: 0.8268688 0.8526499 0.8780662 0.9329459 0.9331085 :EIG00086: 0.9359005 0.9390870 0.9504126 0.9713578 0.9795657 :EIG00091: 1.0261072 1.0985559 1.0986174 1.1014436 1.1039973 :EIG00096: 1.1231854 1.1325618 1.1528955 1.1536581 1.1555108 :EIG00101: 1.1589059 1.1612177 1.1612288 1.1731003 1.1770341 :EIG00106: 1.1800058 1.1880578 1.2070583 1.2072318 1.2368686 :EIG00111: 1.2591932 1.2716617 1.3117142 1.3765143 1.3765208 :EIG00116: 1.4439224 1.4454707 1.4810130 1.4992807 1.5047642 :EIG00121: 1.5085804 1.5296977 1.5413054 1.5597422 1.5599378 :EIG00126: 1.5622822 1.5992556 1.6127441 1.6330147 1.6385781 :EIG00131: 1.7225291 1.7297039 1.7593841 1.7949060 1.8678850 :EIG00136: 1.8789277 1.9226067 1.9342980 1.9357502 1.9968760 :EIG00141: 1.9969590 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385956 0.415982 2.00000000 :BAN00061: 61 0.398871 0.431174 2.00000000 :BAN00062: 62 0.413833 0.434029 2.00000000 :BAN00063: 63 0.415380 0.448017 2.00000000 :BAN00064: 64 0.416761 0.453172 2.00000000 :BAN00065: 65 0.424345 0.468546 2.00000000 :BAN00066: 66 0.425808 0.470918 2.00000000 :BAN00067: 67 0.435814 0.478768 2.00000000 :BAN00068: 68 0.436594 0.494565 1.93482243 :BAN00069: 69 0.476896 0.568488 0.06312500 :BAN00070: 70 0.482275 0.573436 0.00204263 :BAN00071: 71 0.507112 0.597614 0.00000000 :BAN00072: 72 0.513200 0.603822 0.00000000 :BAN00073: 73 0.534506 0.630951 0.00000000 :BAN00074: 74 0.544586 0.633291 0.00000000 :BAN00075: 75 0.583948 0.692970 0.00000000 Energy to separate low and high energystates: 0.10417 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57626 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4323 5.5054 0.0265 2.1527 2.1558 2.1238 1.1744 1.0822 1.0937 1.1268 1.0283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3702 0.2872 5.4295 0.4205 0.0203 0.3282 VXX VYY VZZ UP TO R :VZZ001: -1.07338 0.31039 0.76299 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3936 6.4283 6.8302 0.0265 2.1550 2.1517 2.1215 1.3915 1.2417 1.4608 1.3535 1.3827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2537 0.3664 0.2876 6.7547 0.4033 0.0203 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.80487 -0.73598 1.54085 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818470 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593710.0176 0.0103 0.5317 0.5303 0.5316 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3880 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2844 1.5762 0.2883 0.0580 0.3929 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.36913 2.01662 0.35301 0.01612 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063974 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2087 0.0245 1.6555 1.6433 1.6433 0.0448 0.0418 0.0474 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2791 0.1913 0.2834 0.2034 0.3432 0.0236 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82383 -0.63042 4.41362 4.41021 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.017281062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140395313 Ry :2S 001: 2S -59.080613900 Ry :2PP001: 2P* -50.881871481 Ry :2P 001: 2P -49.966731612 Ry :3S 001: 3S -5.844681323 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137746657 Ry :2S 002: 2S -59.077715020 Ry :2PP002: 2P* -50.879000866 Ry :2P 002: 2P -49.963858683 Ry :3S 002: 3S -5.842031258 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.654 393.649 -2.090 0.000 :1S 003: 1S -858.596857557 Ry :2S 003: 2S -108.076608987 Ry :2PP003: 2P* -96.557083703 Ry :2P 003: 2P -93.875319525 Ry :3S 003: 3S -12.950684233 Ry :3PP003: 3P* -9.080278368 Ry :3P 003: 3P -8.710286505 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446705208 Ry :2S 004: 2S -430.952864362 Ry :2PP004: 2P* -406.070809599 Ry :2P 004: 2P -378.049579264 Ry :3S 004: 3S -90.137751009 Ry :3PP004: 3P* -79.675307218 Ry :3P 004: 3P -74.261843973 Ry :3DD004: 3D* -55.838701092 Ry :3D 004: 3D -54.683405813 Ry :4S 004: 4S -16.850248528 Ry :4PP004: 4P* -13.046754274 Ry :4P 004: 4P -11.909280292 Ry :4DD004: 4D* -5.688013086 Ry :4D 004: 4D -5.494918099 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.116468 0.000000 14798.379352 14804.495820 :RTO002: 2 6.105509 0.000000 14798.372633 14804.478143 :RTO003: 3 40.464626 0.000000 34820.803691 34861.268317 :RTO004: 4 272.514461 0.000000 320142.184039 320414.698500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4850044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0593267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165219 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10505 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3799290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165626 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000515 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0000897 for atom 2 spin 1) 0.0000545 :BIG check (qbig,qrms,qtot) 0.299D-04 0.411D-04 0.545D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48708 DISTAN 0.115D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.433D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.305D+00 0.200D+00 0.233D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.163 RED 0.442 PRED 0.460 NEXT 0.429 :INFO : DMIXM and Projections 0.200D+00 0.429D+00 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.579D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.440D-03 |PRATT|= 0.223D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3799642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566784 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165518 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93160879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.639 -67.626 1.321 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.321 0.000 -67.626 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.321000000 0.000000000 -67.626000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51165E+00 :EFG001: EFG = 0.93782 *10**21 V / m**2 V20 TOT/SRF= 0.81217 -0.02752 V22 TOT/SRF= -0.26243 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73134 0.00000 0.00000 -0.73134 0.00000 0.00000 0.00000 -0.20648 0.00000 0.00000 -0.20648 0.00000 0.00000 0.00000 0.93782 0.00000 0.00000 0.93782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55966 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93077 *10**21 V / m**2 V20 TOT/SRF= 0.80607 -0.02738 V22 TOT/SRF= -0.19720 -0.00050 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66258 0.00000 0.00000 -0.66258 0.00000 0.00000 0.00000 -0.26818 0.00000 0.00000 -0.26818 0.00000 0.00000 0.00000 0.93077 0.00000 0.00000 0.93077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42374 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39103 *10**21 V / m**2 V20 TOT/SRF= 0.00686 0.00233 V22 TOT/SRF= -0.38693 -0.00621 V22M TOT/SRF= 0.01060 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39089 0.01060 0.00000 -0.39103 0.00000 0.00000 0.01060 0.38297 0.00000 0.00000 0.38311 0.00000 0.00000 0.00000 0.00792 0.00000 0.00000 0.00792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95948 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.85852 *10**21 V / m**2 V20 TOT/SRF= 3.83599 0.02135 V22 TOT/SRF= -6.64381 -0.03671 V22M TOT/SRF= 0.00316 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85852 0.00316 0.00000 -8.85852 0.00000 0.00000 0.00316 4.42909 0.00000 0.00000 4.42910 0.00000 0.00000 0.00000 4.42942 0.00000 0.00000 4.42942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.296 -461.284 3.330 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758708E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434895E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434895E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098615E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098615E-04 :DEN : DENSITY INTEGRALS = -24452.39623879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60189 -0.60189 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41069 -0.60189 -0.80880 v5,v5c,v5x -1.41069 -0.60189 -0.80880 :VZERX:v0,v0c,v0x -0.46385 0.19255 -0.65640 v5,v5c,v5x -0.46385 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860431 -3.3838334 -3.3832466 -3.3832074 -3.3803201 :EIG00006: -3.3775731 -3.3775460 -3.3770847 -3.3751791 -3.3746135 :EIG00011: -3.3724604 -3.3719044 -2.0353793 -2.0353734 -2.0351877 :EIG00016: -2.0351666 -2.0351621 -2.0351557 -2.0351044 -2.0350878 :EIG00021: -2.0350789 -2.0350727 -2.0348667 -2.0348640 -2.0343596 :EIG00026: -2.0343320 -2.0342465 -2.0341153 -2.0341010 -2.0340215 :EIG00031: -2.0339607 -2.0339539 -1.4891608 -1.4796020 -0.4321293 :EIG00036: -0.4315608 -0.4265692 -0.3869913 -0.3813224 -0.3813034 :EIG00041: -0.3420549 -0.2419596 -0.2245824 -0.2046771 0.1541748 :EIG00046: 0.1704931 0.1807417 0.2734022 0.2855469 0.2864652 :EIG00051: 0.2945149 0.2979115 0.3243584 0.3377162 0.3536707 :EIG00056: 0.3538629 0.3692466 0.3702199 0.3825495 0.3872359 :EIG00061: 0.4279426 0.4304845 0.4329724 0.4395244 0.4520649 :EIG00066: 0.4534941 0.4713792 0.4722340 0.4912309 0.4919556 :EIG00071: 0.5132309 0.5349516 0.5445731 0.5867686 0.6929727 :EIG00076: 0.6992768 0.6999078 0.7526973 0.7656315 0.8218185 :EIG00081: 0.8268744 0.8526543 0.8780692 0.9329517 0.9331154 :EIG00086: 0.9359062 0.9390938 0.9504221 0.9713647 0.9795690 :EIG00091: 1.0261172 1.0985686 1.0986304 1.1014544 1.1040015 :EIG00096: 1.1231985 1.1325756 1.1529107 1.1536703 1.1555262 :EIG00101: 1.1589190 1.1612305 1.1612417 1.1731082 1.1770495 :EIG00106: 1.1800222 1.1880725 1.2070609 1.2072356 1.2368803 :EIG00111: 1.2591973 1.2716648 1.3117194 1.3765222 1.3765285 :EIG00116: 1.4439289 1.4454742 1.4810163 1.4992835 1.5047705 :EIG00121: 1.5085828 1.5297018 1.5413108 1.5597506 1.5599469 :EIG00126: 1.5622853 1.5992589 1.6127540 1.6330168 1.6385802 :EIG00131: 1.7225346 1.7297119 1.7593889 1.7949080 1.8678880 :EIG00136: 1.8789304 1.9226138 1.9343014 1.9357552 1.9968797 :EIG00141: 1.9969635 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385959 0.415986 2.00000000 :BAN00061: 61 0.398874 0.431179 2.00000000 :BAN00062: 62 0.413840 0.434033 2.00000000 :BAN00063: 63 0.415385 0.448022 2.00000000 :BAN00064: 64 0.416765 0.453178 2.00000000 :BAN00065: 65 0.424350 0.468550 2.00000000 :BAN00066: 66 0.425813 0.470923 2.00000000 :BAN00067: 67 0.435819 0.478773 2.00000000 :BAN00068: 68 0.436599 0.494571 1.93482796 :BAN00069: 69 0.476900 0.568493 0.06312792 :BAN00070: 70 0.482279 0.573441 0.00204411 :BAN00071: 71 0.507116 0.597619 0.00000000 :BAN00072: 72 0.513205 0.603827 0.00000000 :BAN00073: 73 0.534509 0.630955 0.00000000 :BAN00074: 74 0.544592 0.633295 0.00000000 :BAN00075: 75 0.583952 0.692973 0.00000000 Energy to separate low and high energystates: 0.10417 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57626 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4324 5.5054 0.0265 2.1527 2.1558 2.1238 1.1744 1.0822 1.0937 1.1268 1.0283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3702 0.2872 5.4295 0.4205 0.0203 0.3282 VXX VYY VZZ UP TO R :VZZ001: -1.07216 0.31038 0.76178 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3936 6.4283 6.8301 0.0265 2.1550 2.1517 2.1215 1.3915 1.2417 1.4608 1.3535 1.3827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2537 0.3664 0.2876 6.7547 0.4033 0.0203 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.80445 -0.73668 1.54112 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818481 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593710.0176 0.0103 0.5317 0.5303 0.5316 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2844 1.5762 0.2883 0.0580 0.3929 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.36939 2.01656 0.35305 0.01634 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063959 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2086 0.0245 1.6555 1.6433 1.6433 0.0448 0.0418 0.0474 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2791 0.1913 0.2834 0.2033 0.3432 0.0236 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82393 -0.63042 4.41373 4.41020 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.017036718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140416124 Ry :2S 001: 2S -59.080621002 Ry :2PP001: 2P* -50.881880450 Ry :2P 001: 2P -49.966740418 Ry :3S 001: 3S -5.844677537 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137759919 Ry :2S 002: 2S -59.077715476 Ry :2PP002: 2P* -50.879003022 Ry :2P 002: 2P -49.963860691 Ry :3S 002: 3S -5.842024234 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.655 393.649 -2.045 0.000 :1S 003: 1S -858.596881207 Ry :2S 003: 2S -108.076628430 Ry :2PP003: 2P* -96.557104019 Ry :2P 003: 2P -93.875339727 Ry :3S 003: 3S -12.950691465 Ry :3PP003: 3P* -9.080285549 Ry :3P 003: 3P -8.710293465 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446686697 Ry :2S 004: 2S -430.952845787 Ry :2PP004: 2P* -406.070791068 Ry :2P 004: 2P -378.049560720 Ry :3S 004: 3S -90.137731859 Ry :3PP004: 3P* -79.675288091 Ry :3P 004: 3P -74.261824832 Ry :3DD004: 3D* -55.838682028 Ry :3D 004: 3D -54.683386742 Ry :4S 004: 4S -16.850229977 Ry :4PP004: 4P* -13.046735818 Ry :4P 004: 4P -11.909261936 Ry :4DD004: 4D* -5.687995062 Ry :4D 004: 4D -5.494900118 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.116469 0.000000 14798.379652 14804.496120 :RTO002: 2 6.105522 0.000000 14798.372854 14804.478376 :RTO003: 3 40.464719 0.000000 34820.804055 34861.268773 :RTO004: 4 272.513936 0.000000 320142.183977 320414.697913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4850196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592813 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165333 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10503 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3799642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566784 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165518 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000219 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000318 for atom 1 spin 1) 0.0000223 :BIG check (qbig,qrms,qtot) 0.106D-04 0.170D-04 0.223D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48719 DISTAN 0.477D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.168D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.400D+00 0.200D+00 0.189D+00 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 3.140 RED 0.389 PRED 0.429 NEXT 0.530 :INFO : DMIXM and Projections 0.189D+00 0.530D+00 :DIRP : |BROYD|= 0.699D-04 |PRATT|= 0.225D-04 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.818D-04 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3799832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592684 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165461 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93160534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.647 -67.635 1.285 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.285 0.000 -67.635 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.285000000 0.000000000 -67.635000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93822 *10**21 V / m**2 V20 TOT/SRF= 0.81252 -0.02752 V22 TOT/SRF= -0.26234 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73145 0.00000 0.00000 -0.73145 0.00000 0.00000 0.00000 -0.20677 0.00000 0.00000 -0.20677 0.00000 0.00000 0.00000 0.93822 0.00000 0.00000 0.93822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55923 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93088 *10**21 V / m**2 V20 TOT/SRF= 0.80617 -0.02738 V22 TOT/SRF= -0.19718 -0.00050 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66262 0.00000 0.00000 -0.66262 0.00000 0.00000 0.00000 -0.26826 0.00000 0.00000 -0.26826 0.00000 0.00000 0.00000 0.93088 0.00000 0.00000 0.93088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42364 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39089 *10**21 V / m**2 V20 TOT/SRF= 0.00716 0.00233 V22 TOT/SRF= -0.38661 -0.00621 V22M TOT/SRF= 0.01057 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39075 0.01057 0.00000 -0.39089 0.00000 0.00000 0.01057 0.38248 0.00000 0.00000 0.38262 0.00000 0.00000 0.00000 0.00827 0.00000 0.00000 0.00827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95768 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.85979 *10**21 V / m**2 V20 TOT/SRF= 3.83642 0.02135 V22 TOT/SRF= -6.64483 -0.03671 V22M TOT/SRF= 0.00297 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85979 0.00297 0.00000 -8.85979 0.00000 0.00000 0.00297 4.42987 0.00000 0.00000 4.42987 0.00000 0.00000 0.00000 4.42992 0.00000 0.00000 4.42992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.275 -461.263 3.303 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435043E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435043E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098656E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098656E-04 :DEN : DENSITY INTEGRALS = -24452.39650337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41069 -0.60190 -0.80880 v5,v5c,v5x -1.41069 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860390 -3.3838291 -3.3832422 -3.3832030 -3.3803159 :EIG00006: -3.3775682 -3.3775415 -3.3770798 -3.3751755 -3.3746099 :EIG00011: -3.3724560 -3.3719000 -2.0353812 -2.0353752 -2.0351897 :EIG00016: -2.0351683 -2.0351640 -2.0351576 -2.0351062 -2.0350897 :EIG00021: -2.0350807 -2.0350746 -2.0348685 -2.0348658 -2.0343614 :EIG00026: -2.0343338 -2.0342483 -2.0341172 -2.0341029 -2.0340234 :EIG00031: -2.0339626 -2.0339558 -1.4891569 -1.4795981 -0.4321257 :EIG00036: -0.4315574 -0.4265663 -0.3869880 -0.3813187 -0.3812998 :EIG00041: -0.3420537 -0.2419586 -0.2245813 -0.2046757 0.1541765 :EIG00046: 0.1704947 0.1807440 0.2734048 0.2855496 0.2864682 :EIG00051: 0.2945163 0.2979135 0.3243623 0.3377186 0.3536731 :EIG00056: 0.3538650 0.3692496 0.3702232 0.3825532 0.3872391 :EIG00061: 0.4279457 0.4304856 0.4329760 0.4395280 0.4520689 :EIG00066: 0.4534982 0.4713835 0.4722370 0.4912341 0.4919587 :EIG00071: 0.5132353 0.5349556 0.5445768 0.5867710 0.6929742 :EIG00076: 0.6992789 0.6999102 0.7526988 0.7656339 0.8218208 :EIG00081: 0.8268768 0.8526568 0.8780715 0.9329539 0.9331179 :EIG00086: 0.9359082 0.9390963 0.9504248 0.9713672 0.9795711 :EIG00091: 1.0261201 1.0985723 1.0986341 1.1014575 1.1040036 :EIG00096: 1.1232024 1.1325796 1.1529149 1.1536742 1.1555305 :EIG00101: 1.1589227 1.1612343 1.1612456 1.1731107 1.1770539 :EIG00106: 1.1800268 1.1880766 1.2070623 1.2072374 1.2368839 :EIG00111: 1.2591987 1.2716663 1.3117211 1.3765251 1.3765313 :EIG00116: 1.4439312 1.4454760 1.4810178 1.4992851 1.5047729 :EIG00121: 1.5085843 1.5297038 1.5413129 1.5597536 1.5599500 :EIG00126: 1.5622874 1.5992607 1.6127573 1.6330185 1.6385818 :EIG00131: 1.7225368 1.7297147 1.7593910 1.7949095 1.8678895 :EIG00136: 1.8789320 1.9226164 1.9343028 1.9357574 1.9968816 :EIG00141: 1.9969656 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385962 0.415989 2.00000000 :BAN00061: 61 0.398877 0.431182 2.00000000 :BAN00062: 62 0.413844 0.434036 2.00000000 :BAN00063: 63 0.415389 0.448026 2.00000000 :BAN00064: 64 0.416769 0.453182 2.00000000 :BAN00065: 65 0.424353 0.468553 2.00000000 :BAN00066: 66 0.425816 0.470927 2.00000000 :BAN00067: 67 0.435822 0.478777 2.00000000 :BAN00068: 68 0.436603 0.494574 1.93483044 :BAN00069: 69 0.476903 0.568495 0.06312505 :BAN00070: 70 0.482282 0.573444 0.00204451 :BAN00071: 71 0.507119 0.597621 0.00000000 :BAN00072: 72 0.513210 0.603829 0.00000000 :BAN00073: 73 0.534513 0.630957 0.00000000 :BAN00074: 74 0.544596 0.633297 0.00000000 :BAN00075: 75 0.583955 0.692974 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57627 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.368570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4324 5.5054 0.0265 2.1527 2.1558 2.1238 1.1744 1.0822 1.0937 1.1268 1.0283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3702 0.2872 5.4295 0.4205 0.0203 0.3282 VXX VYY VZZ UP TO R :VZZ001: -1.07219 0.31047 0.76172 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.685335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3936 6.4283 6.8301 0.0265 2.1550 2.1517 2.1215 1.3915 1.2417 1.4608 1.3535 1.3827 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3058 0.2537 0.3664 0.2876 6.7547 0.4033 0.0203 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.80430 -0.73675 1.54105 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.818489 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593710.0176 0.0103 0.5317 0.5304 0.5316 2.0048 2.0044 2.0024 2.0023 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2844 1.5762 0.2883 0.0580 0.3929 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.36951 2.01654 0.35306 0.01645 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063958 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2086 0.0245 1.6555 1.6433 1.6433 0.0448 0.0418 0.0474 0.0467 0.0279 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2791 0.1913 0.2834 0.2033 0.3433 0.0236 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82395 -0.63044 4.41379 4.41017 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.016801711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.4692357803 = 26.5895140391 sum_i Sigma_oo(i)*n(i)/2= 83.2489259602 *n/2= 83.7157518452 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.6028247318 = 26.5956828862 sum_i Sigma_oo(i)*n(i)/2= 83.7350783863 *n/2= 83.7578053432 :EORB -1.23499734074 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140422305 Ry :2S 001: 2S -59.080621376 Ry :2PP001: 2P* -50.881881613 Ry :2P 001: 2P -49.966741514 Ry :3S 001: 3S -5.844673568 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137764408 Ry :2S 002: 2S -59.077714346 Ry :2PP002: 2P* -50.879002648 Ry :2P 002: 2P -49.963860252 Ry :3S 002: 3S -5.842019415 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.642 393.636 -2.031 0.000 :1S 003: 1S -858.596888199 Ry :2S 003: 2S -108.076634212 Ry :2PP003: 2P* -96.557110060 Ry :2P 003: 2P -93.875345735 Ry :3S 003: 3S -12.950693482 Ry :3PP003: 3P* -9.080287550 Ry :3P 003: 3P -8.710295398 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446684198 Ry :2S 004: 2S -430.952842888 Ry :2PP004: 2P* -406.070788267 Ry :2P 004: 2P -378.049557886 Ry :3S 004: 3S -90.137727989 Ry :3PP004: 3P* -79.675284268 Ry :3P 004: 3P -74.261820963 Ry :3DD004: 3D* -55.838678297 Ry :3D 004: 3D -54.683382994 Ry :4S 004: 4S -16.850225311 Ry :4PP004: 4P* -13.046731145 Ry :4P 004: 4P -11.909257243 Ry :4DD004: 4D* -5.687990375 Ry :4D 004: 4D -5.494895428 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.116461 0.000000 14798.379770 14804.496231 :RTO002: 2 6.105517 0.000000 14798.372956 14804.478473 :RTO003: 3 40.464756 0.000000 34820.804164 34861.268921 :RTO004: 4 272.513838 0.000000 320142.184100 320414.697938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4850644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592522 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165414 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.10503 0.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3799832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592684 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165461 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000138 for atom 2 spin 1) 0.0000095 :BIG check (qbig,qrms,qtot) 0.460D-05 0.721D-05 0.949D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48720 DISTAN 0.274D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.838D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Bounds 0.373D+00 0.200D+00 0.376D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 0.506 PRED 0.530 NEXT 0.266 :INFO : DMIXM and Projections 0.200D+00 0.266D+00 :DIRP : |BROYD|= 0.451D-04 |PRATT|= 0.135D-04 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.438D-04 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800106 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592662 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165427 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93159686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.639 -67.627 1.272 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.272 0.000 -67.627 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.272000000 0.000000000 -67.627000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93791 *10**21 V / m**2 V20 TOT/SRF= 0.81225 -0.02752 V22 TOT/SRF= -0.26192 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73087 0.00000 0.00000 -0.73087 0.00000 0.00000 0.00000 -0.20703 0.00000 0.00000 -0.20703 0.00000 0.00000 0.00000 0.93791 0.00000 0.00000 0.93791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55852 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93126 *10**21 V / m**2 V20 TOT/SRF= 0.80649 -0.02738 V22 TOT/SRF= -0.19686 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66249 0.00000 0.00000 -0.66249 0.00000 0.00000 0.00000 -0.26877 0.00000 0.00000 -0.26877 0.00000 0.00000 0.00000 0.93126 0.00000 0.00000 0.93126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42278 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39089 *10**21 V / m**2 V20 TOT/SRF= 0.00743 0.00233 V22 TOT/SRF= -0.38645 -0.00621 V22M TOT/SRF= 0.01056 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39074 0.01056 0.00000 -0.39089 0.00000 0.00000 0.01056 0.38216 0.00000 0.00000 0.38231 0.00000 0.00000 0.00000 0.00858 0.00000 0.00000 0.00858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95611 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86068 *10**21 V / m**2 V20 TOT/SRF= 3.83670 0.02135 V22 TOT/SRF= -6.64556 -0.03671 V22M TOT/SRF= 0.00283 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86068 0.00283 0.00000 -8.86068 0.00000 0.00000 0.00283 4.43044 0.00000 0.00000 4.43044 0.00000 0.00000 0.00000 4.43024 0.00000 0.00000 4.43024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.288 -461.276 3.317 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758695E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435115E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098669E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098669E-04 :DEN : DENSITY INTEGRALS = -24452.39672577 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860370 -3.3838289 -3.3832405 -3.3832028 -3.3803140 :EIG00006: -3.3775679 -3.3775399 -3.3770795 -3.3751729 -3.3746073 :EIG00011: -3.3724564 -3.3719004 -2.0353788 -2.0353728 -2.0351872 :EIG00016: -2.0351659 -2.0351616 -2.0351552 -2.0351037 -2.0350872 :EIG00021: -2.0350783 -2.0350721 -2.0348660 -2.0348633 -2.0343589 :EIG00026: -2.0343313 -2.0342459 -2.0341147 -2.0341004 -2.0340210 :EIG00031: -2.0339602 -2.0339534 -1.4891562 -1.4795974 -0.4321249 :EIG00036: -0.4315565 -0.4265654 -0.3869872 -0.3813180 -0.3812990 :EIG00041: -0.3420527 -0.2419576 -0.2245803 -0.2046746 0.1541777 :EIG00046: 0.1704957 0.1807449 0.2734058 0.2855511 0.2864690 :EIG00051: 0.2945173 0.2979146 0.3243633 0.3377197 0.3536743 :EIG00056: 0.3538660 0.3692504 0.3702248 0.3825539 0.3872406 :EIG00061: 0.4279468 0.4304865 0.4329771 0.4395290 0.4520706 :EIG00066: 0.4534989 0.4713845 0.4722380 0.4912354 0.4919595 :EIG00071: 0.5132363 0.5349561 0.5445783 0.5867722 0.6929752 :EIG00076: 0.6992801 0.6999111 0.7526999 0.7656348 0.8218219 :EIG00081: 0.8268780 0.8526579 0.8780725 0.9329550 0.9331188 :EIG00086: 0.9359092 0.9390973 0.9504258 0.9713682 0.9795722 :EIG00091: 1.0261210 1.0985728 1.0986346 1.1014584 1.1040047 :EIG00096: 1.1232029 1.1325800 1.1529152 1.1536747 1.1555307 :EIG00101: 1.1589232 1.1612347 1.1612460 1.1731117 1.1770541 :EIG00106: 1.1800270 1.1880770 1.2070635 1.2072383 1.2368844 :EIG00111: 1.2591998 1.2716674 1.3117221 1.3765258 1.3765320 :EIG00116: 1.4439322 1.4454770 1.4810187 1.4992862 1.5047737 :EIG00121: 1.5085853 1.5297048 1.5413137 1.5597544 1.5599507 :EIG00126: 1.5622884 1.5992618 1.6127582 1.6330197 1.6385826 :EIG00131: 1.7225378 1.7297155 1.7593922 1.7949105 1.8678905 :EIG00136: 1.8789330 1.9226174 1.9343037 1.9357585 1.9968827 :EIG00141: 1.9969666 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385964 0.415991 2.00000000 :BAN00061: 61 0.398879 0.431183 2.00000000 :BAN00062: 62 0.413844 0.434037 2.00000000 :BAN00063: 63 0.415390 0.448027 2.00000000 :BAN00064: 64 0.416770 0.453183 2.00000000 :BAN00065: 65 0.424355 0.468554 2.00000000 :BAN00066: 66 0.425817 0.470928 2.00000000 :BAN00067: 67 0.435824 0.478778 2.00000000 :BAN00068: 68 0.436604 0.494575 1.93482977 :BAN00069: 69 0.476904 0.568497 0.06312541 :BAN00070: 70 0.482283 0.573445 0.00204482 :BAN00071: 71 0.507120 0.597622 0.00000000 :BAN00072: 72 0.513211 0.603830 0.00000000 :BAN00073: 73 0.534515 0.630958 0.00000000 :BAN00074: 74 0.544597 0.633298 0.00000000 :BAN00075: 75 0.583956 0.692975 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.299011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4361 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86487 0.31269 0.55218 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63497 -0.93563 1.57061 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817167 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33400 2.23396 0.42066 -0.08666 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063039 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83685 -0.69705 4.43084 4.40601 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022372992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140423261 Ry :2S 001: 2S -59.080620780 Ry :2PP001: 2P* -50.881881227 Ry :2P 001: 2P -49.966741110 Ry :3S 001: 3S -5.844671977 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137768373 Ry :2S 002: 2S -59.077716414 Ry :2PP002: 2P* -50.879004996 Ry :2P 002: 2P -49.963862575 Ry :3S 002: 3S -5.842018939 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.650 393.645 -2.039 0.000 :1S 003: 1S -858.596882804 Ry :2S 003: 2S -108.076629680 Ry :2PP003: 2P* -96.557105372 Ry :2P 003: 2P -93.875341068 Ry :3S 003: 3S -12.950690908 Ry :3PP003: 3P* -9.080284995 Ry :3P 003: 3P -8.710292881 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446688467 Ry :2S 004: 2S -430.952846618 Ry :2PP004: 2P* -406.070792115 Ry :2P 004: 2P -378.049561693 Ry :3S 004: 3S -90.137730591 Ry :3PP004: 3P* -79.675286928 Ry :3P 004: 3P -74.261823562 Ry :3DD004: 3D* -55.838681061 Ry :3D 004: 3D -54.683385737 Ry :4S 004: 4S -16.850226363 Ry :4PP004: 4P* -13.046732133 Ry :4P 004: 4P -11.909258145 Ry :4DD004: 4D* -5.687991100 Ry :4D 004: 4D -5.494896126 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114324 0.000000 14798.379796 14804.494120 :RTO002: 2 6.104084 0.000000 14798.373015 14804.477099 :RTO003: 3 40.464730 0.000000 34820.804098 34861.268828 :RTO004: 4 272.504084 0.000000 320142.184320 320414.688404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542349 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153480 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08817 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800106 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592662 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165427 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037460 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011237 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008102 :DIS : CHARGE DISTANCE ( 0.0049848 for atom 1 spin 1) 0.0023577 :BIG check (qbig,qrms,qtot) 0.166D-02 0.205D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48716 DISTAN 0.536D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.280D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Bounds 0.100D+00 0.200D+00 0.150D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.144 RED ****** PRED 0.266 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.668D-02 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.134D-02 ANGLE= 124.1 DEGREES :DIRB : |BROYD|= 0.356D-03 |PRATT|= 0.708D-02 ANGLE= 93.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3799695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165481 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.643 -67.631 1.278 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.278 0.000 -67.631 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.278000000 0.000000000 -67.631000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51165E+00 :EFG001: EFG = 0.93687 *10**21 V / m**2 V20 TOT/SRF= 0.81136 -0.02752 V22 TOT/SRF= -0.26177 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73021 0.00000 0.00000 -0.73021 0.00000 0.00000 0.00000 -0.20667 0.00000 0.00000 -0.20667 0.00000 0.00000 0.00000 0.93687 0.00000 0.00000 0.93687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55882 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93147 *10**21 V / m**2 V20 TOT/SRF= 0.80668 -0.02738 V22 TOT/SRF= -0.19685 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66259 0.00000 0.00000 -0.66259 0.00000 0.00000 0.00000 -0.26888 0.00000 0.00000 -0.26888 0.00000 0.00000 0.00000 0.93147 0.00000 0.00000 0.93147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42267 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39108 *10**21 V / m**2 V20 TOT/SRF= 0.00670 0.00234 V22 TOT/SRF= -0.38706 -0.00621 V22M TOT/SRF= 0.01059 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39093 0.01059 0.00000 -0.39108 0.00000 0.00000 0.01059 0.38320 0.00000 0.00000 0.38334 0.00000 0.00000 0.00000 0.00773 0.00000 0.00000 0.00773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.96045 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.85804 *10**21 V / m**2 V20 TOT/SRF= 3.83581 0.02135 V22 TOT/SRF= -6.64344 -0.03671 V22M TOT/SRF= 0.00326 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85804 0.00326 0.00000 -8.85804 0.00000 0.00000 0.00326 4.42883 0.00000 0.00000 4.42883 0.00000 0.00000 0.00000 4.42921 0.00000 0.00000 4.42921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.314 -461.302 3.341 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747984E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747984E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758694E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434816E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434816E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098573E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098573E-04 :DEN : DENSITY INTEGRALS = -24452.39569731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60189 -0.60189 :VZERO:v0,v0c,v0x -1.13261 -0.35538 -0.77723 v5,v5c,v5x -1.13261 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41069 -0.60189 -0.80880 v5,v5c,v5x -1.41069 -0.60189 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860409 -3.3838338 -3.3832429 -3.3832077 -3.3803178 :EIG00006: -3.3775723 -3.3775422 -3.3770839 -3.3751759 -3.3746102 :EIG00011: -3.3724604 -3.3719043 -2.0353837 -2.0353779 -2.0351922 :EIG00016: -2.0351712 -2.0351665 -2.0351601 -2.0351090 -2.0350924 :EIG00021: -2.0350835 -2.0350773 -2.0348713 -2.0348686 -2.0343641 :EIG00026: -2.0343365 -2.0342510 -2.0341199 -2.0341055 -2.0340260 :EIG00031: -2.0339652 -2.0339584 -1.4891622 -1.4796034 -0.4321305 :EIG00036: -0.4315619 -0.4265702 -0.3869921 -0.3813238 -0.3813046 :EIG00041: -0.3420570 -0.2419621 -0.2245849 -0.2046794 0.1541740 :EIG00046: 0.1704921 0.1807404 0.2734020 0.2855473 0.2864643 :EIG00051: 0.2945136 0.2979100 0.3243592 0.3377154 0.3536697 :EIG00056: 0.3538619 0.3692466 0.3702215 0.3825494 0.3872371 :EIG00061: 0.4279430 0.4304828 0.4329731 0.4395249 0.4520669 :EIG00066: 0.4534944 0.4713803 0.4722341 0.4912316 0.4919556 :EIG00071: 0.5132322 0.5349515 0.5445750 0.5867677 0.6929714 :EIG00076: 0.6992763 0.6999064 0.7526960 0.7656310 0.8218179 :EIG00081: 0.8268740 0.8526538 0.8780690 0.9329512 0.9331143 :EIG00086: 0.9359052 0.9390927 0.9504212 0.9713634 0.9795686 :EIG00091: 1.0261160 1.0985670 1.0986286 1.1014534 1.1040006 :EIG00096: 1.1231967 1.1325737 1.1529087 1.1536687 1.1555241 :EIG00101: 1.1589172 1.1612287 1.1612399 1.1731073 1.1770475 :EIG00106: 1.1800201 1.1880705 1.2070599 1.2072340 1.2368786 :EIG00111: 1.2591963 1.2716635 1.3117184 1.3765207 1.3765270 :EIG00116: 1.4439268 1.4454729 1.4810149 1.4992823 1.5047693 :EIG00121: 1.5085817 1.5297005 1.5413090 1.5597496 1.5599455 :EIG00126: 1.5622845 1.5992574 1.6127525 1.6330156 1.6385787 :EIG00131: 1.7225332 1.7297105 1.7593880 1.7949074 1.8678871 :EIG00136: 1.8789298 1.9226123 1.9343000 1.9357543 1.9968791 :EIG00141: 1.9969626 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385960 0.415987 2.00000000 :BAN00061: 61 0.398875 0.431179 2.00000000 :BAN00062: 62 0.413840 0.434034 2.00000000 :BAN00063: 63 0.415386 0.448023 2.00000000 :BAN00064: 64 0.416767 0.453178 2.00000000 :BAN00065: 65 0.424351 0.468550 2.00000000 :BAN00066: 66 0.425813 0.470923 2.00000000 :BAN00067: 67 0.435820 0.478774 2.00000000 :BAN00068: 68 0.436599 0.494570 1.93482974 :BAN00069: 69 0.476900 0.568493 0.06312569 :BAN00070: 70 0.482279 0.573441 0.00204457 :BAN00071: 71 0.507116 0.597618 0.00000000 :BAN00072: 72 0.513207 0.603826 0.00000000 :BAN00073: 73 0.534511 0.630954 0.00000000 :BAN00074: 74 0.544592 0.633294 0.00000000 :BAN00075: 75 0.583953 0.692971 0.00000000 Energy to separate low and high energystates: 0.10417 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.299019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4361 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86534 0.31267 0.55267 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63510 -0.93539 1.57049 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33390 2.23392 0.42066 -0.08676 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063041 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83677 -0.69702 4.43073 4.40605 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022984410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140406791 Ry :2S 001: 2S -59.080615263 Ry :2PP001: 2P* -50.881874203 Ry :2P 001: 2P -49.966734216 Ry :3S 001: 3S -5.844675956 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137750383 Ry :2S 002: 2S -59.077709498 Ry :2PP002: 2P* -50.878996542 Ry :2P 002: 2P -49.963854255 Ry :3S 002: 3S -5.842022339 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.665 393.660 -2.051 0.000 :1S 003: 1S -858.596884751 Ry :2S 003: 2S -108.076632253 Ry :2PP003: 2P* -96.557107770 Ry :2P 003: 2P -93.875343488 Ry :3S 003: 3S -12.950696122 Ry :3PP003: 3P* -9.080290182 Ry :3P 003: 3P -8.710298102 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446691385 Ry :2S 004: 2S -430.952850213 Ry :2PP004: 2P* -406.070795544 Ry :2P 004: 2P -378.049565179 Ry :3S 004: 3S -90.137735865 Ry :3PP004: 3P* -79.675292120 Ry :3P 004: 3P -74.261828835 Ry :3DD004: 3D* -55.838686093 Ry :3D 004: 3D -54.683390798 Ry :4S 004: 4S -16.850233107 Ry :4PP004: 4P* -13.046738897 Ry :4P 004: 4P -11.909264953 Ry :4DD004: 4D* -5.687997925 Ry :4D 004: 4D -5.494902959 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114326 0.000000 14798.379542 14804.493868 :RTO002: 2 6.104085 0.000000 14798.372746 14804.476831 :RTO003: 3 40.464765 0.000000 34820.804039 34861.268804 :RTO004: 4 272.504220 0.000000 320142.184096 320414.688316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0626024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153505 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08816 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3799695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165481 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037494 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011316 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008117 :DIS : CHARGE DISTANCE ( 0.0049967 for atom 1 spin 1) 0.0023642 :BIG check (qbig,qrms,qtot) 0.167D-02 0.206D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48714 DISTAN 0.541D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.280D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Bounds 0.999D-01 0.200D+00 0.314D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.191 RED 1.001 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.319D-02 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.137D-02 ANGLE= 70.3 DEGREES :DIRB : |BROYD|= 0.405D-03 |PRATT|= 0.709D-02 ANGLE= 82.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566748 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592660 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.654 -67.642 1.290 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.290 0.000 -67.642 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.290000000 0.000000000 -67.642000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51165E+00 :EFG001: EFG = 0.93718 *10**21 V / m**2 V20 TOT/SRF= 0.81162 -0.02753 V22 TOT/SRF= -0.26124 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72982 0.00000 0.00000 -0.72982 0.00000 0.00000 0.00000 -0.20735 0.00000 0.00000 -0.20735 0.00000 0.00000 0.00000 0.93718 0.00000 0.00000 0.93718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55749 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93196 *10**21 V / m**2 V20 TOT/SRF= 0.80710 -0.02738 V22 TOT/SRF= -0.19645 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66243 0.00000 0.00000 -0.66243 0.00000 0.00000 0.00000 -0.26953 0.00000 0.00000 -0.26953 0.00000 0.00000 0.00000 0.93196 0.00000 0.00000 0.93196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42158 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39084 *10**21 V / m**2 V20 TOT/SRF= 0.00745 0.00233 V22 TOT/SRF= -0.38640 -0.00621 V22M TOT/SRF= 0.01053 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39070 0.01053 0.00000 -0.39084 0.00000 0.00000 0.01053 0.38210 0.00000 0.00000 0.38224 0.00000 0.00000 0.00000 0.00860 0.00000 0.00000 0.00860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0136 0.0000 -0.0136 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95597 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86106 *10**21 V / m**2 V20 TOT/SRF= 3.83678 0.02135 V22 TOT/SRF= -6.64589 -0.03671 V22M TOT/SRF= 0.00280 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86106 0.00280 0.00000 -8.86106 0.00000 0.00000 0.00280 4.43073 0.00000 0.00000 4.43073 0.00000 0.00000 0.00000 4.43033 0.00000 0.00000 4.43033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.329 -461.317 3.318 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435117E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098645E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098645E-04 :DEN : DENSITY INTEGRALS = -24452.39627123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35539 -0.35539 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35539 -0.77723 v5,v5c,v5x -1.13262 -0.35539 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860349 -3.3838296 -3.3832382 -3.3832036 -3.3803118 :EIG00006: -3.3775680 -3.3775376 -3.3770796 -3.3751699 -3.3746042 :EIG00011: -3.3724576 -3.3719016 -2.0353833 -2.0353773 -2.0351918 :EIG00016: -2.0351704 -2.0351662 -2.0351597 -2.0351083 -2.0350917 :EIG00021: -2.0350829 -2.0350767 -2.0348705 -2.0348679 -2.0343635 :EIG00026: -2.0343359 -2.0342504 -2.0341193 -2.0341050 -2.0340255 :EIG00031: -2.0339648 -2.0339579 -1.4891542 -1.4795954 -0.4321229 :EIG00036: -0.4315543 -0.4265639 -0.3869852 -0.3813160 -0.3812968 :EIG00041: -0.3420544 -0.2419594 -0.2245824 -0.2046761 0.1541771 :EIG00046: 0.1704954 0.1807439 0.2734055 0.2855514 0.2864682 :EIG00051: 0.2945169 0.2979139 0.3243637 0.3377191 0.3536736 :EIG00056: 0.3538651 0.3692502 0.3702261 0.3825535 0.3872414 :EIG00061: 0.4279473 0.4304853 0.4329774 0.4395293 0.4520720 :EIG00066: 0.4534988 0.4713849 0.4722381 0.4912360 0.4919594 :EIG00071: 0.5132372 0.5349557 0.5445798 0.5867738 0.6929744 :EIG00076: 0.6992801 0.6999104 0.7526995 0.7656353 0.8218229 :EIG00081: 0.8268790 0.8526580 0.8780722 0.9329561 0.9331195 :EIG00086: 0.9359099 0.9390980 0.9504276 0.9713688 0.9795722 :EIG00091: 1.0261226 1.0985744 1.0986361 1.1014605 1.1040047 :EIG00096: 1.1232042 1.1325815 1.1529169 1.1536759 1.1555324 :EIG00101: 1.1589246 1.1612359 1.1612472 1.1731130 1.1770557 :EIG00106: 1.1800288 1.1880786 1.2070633 1.2072377 1.2368855 :EIG00111: 1.2592001 1.2716670 1.3117227 1.3765260 1.3765322 :EIG00116: 1.4439319 1.4454765 1.4810182 1.4992857 1.5047740 :EIG00121: 1.5085849 1.5297043 1.5413132 1.5597552 1.5599513 :EIG00126: 1.5622880 1.5992611 1.6127590 1.6330189 1.6385812 :EIG00131: 1.7225378 1.7297159 1.7593925 1.7949103 1.8678903 :EIG00136: 1.8789329 1.9226176 1.9343033 1.9357588 1.9968829 :EIG00141: 1.9969667 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385964 0.415992 2.00000000 :BAN00061: 61 0.398879 0.431184 2.00000000 :BAN00062: 62 0.413843 0.434038 2.00000000 :BAN00063: 63 0.415390 0.448027 2.00000000 :BAN00064: 64 0.416771 0.453183 2.00000000 :BAN00065: 65 0.424355 0.468554 2.00000000 :BAN00066: 66 0.425817 0.470928 2.00000000 :BAN00067: 67 0.435824 0.478778 2.00000000 :BAN00068: 68 0.436604 0.494575 1.93483022 :BAN00069: 69 0.476904 0.568498 0.06312439 :BAN00070: 70 0.482282 0.573446 0.00204539 :BAN00071: 71 0.507120 0.597623 0.00000000 :BAN00072: 72 0.513212 0.603831 0.00000000 :BAN00073: 73 0.534516 0.630958 0.00000000 :BAN00074: 74 0.544596 0.633298 0.00000000 :BAN00075: 75 0.583957 0.692974 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.298992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4360 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86601 0.31299 0.55302 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63491 -0.93514 1.57006 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33403 2.23402 0.42065 -0.08662 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063036 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83679 -0.69709 4.43082 4.40597 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022519044 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140420536 Ry :2S 001: 2S -59.080618253 Ry :2PP001: 2P* -50.881878664 Ry :2P 001: 2P -49.966738551 Ry :3S 001: 3S -5.844670526 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137767061 Ry :2S 002: 2S -59.077715298 Ry :2PP002: 2P* -50.879003852 Ry :2P 002: 2P -49.963861434 Ry :3S 002: 3S -5.842018403 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.674 393.669 -2.040 0.000 :1S 003: 1S -858.596888070 Ry :2S 003: 2S -108.076634895 Ry :2PP003: 2P* -96.557110598 Ry :2P 003: 2P -93.875346292 Ry :3S 003: 3S -12.950695606 Ry :3PP003: 3P* -9.080289669 Ry :3P 003: 3P -8.710297536 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446690438 Ry :2S 004: 2S -430.952848151 Ry :2PP004: 2P* -406.070793740 Ry :2P 004: 2P -378.049563287 Ry :3S 004: 3S -90.137731257 Ry :3PP004: 3P* -79.675287641 Ry :3P 004: 3P -74.261824225 Ry :3DD004: 3D* -55.838681851 Ry :3D 004: 3D -54.683386511 Ry :4S 004: 4S -16.850225731 Ry :4PP004: 4P* -13.046731444 Ry :4P 004: 4P -11.909257381 Ry :4DD004: 4D* -5.687990178 Ry :4D 004: 4D -5.494895179 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114325 0.000000 14798.379767 14804.494092 :RTO002: 2 6.104085 0.000000 14798.372997 14804.477082 :RTO003: 3 40.464809 0.000000 34820.804118 34861.268928 :RTO004: 4 272.504062 0.000000 320142.184501 320414.688563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08818 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566748 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592660 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049680 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011104 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008147 :DIS : CHARGE DISTANCE ( 0.0049680 for atom 1 spin 1) 0.0023494 :BIG check (qbig,qrms,qtot) 0.166D-02 0.205D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48709 DISTAN 0.537D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.279D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Bounds 0.100D+00 0.200D+00 0.424D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.246 RED 0.996 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.236D-02 :DIRP : |BROYD|= 0.679D-04 |PRATT|= 0.139D-02 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.709D-02 ANGLE= 108.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165393 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679655 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.660 -67.648 1.278 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.278 0.000 -67.648 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.278000000 0.000000000 -67.648000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93774 *10**21 V / m**2 V20 TOT/SRF= 0.81211 -0.02753 V22 TOT/SRF= -0.26163 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73050 0.00000 0.00000 -0.73050 0.00000 0.00000 0.00000 -0.20724 0.00000 0.00000 -0.20724 0.00000 0.00000 0.00000 0.93774 0.00000 0.00000 0.93774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55799 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93165 *10**21 V / m**2 V20 TOT/SRF= 0.80683 -0.02738 V22 TOT/SRF= -0.19679 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66261 0.00000 0.00000 -0.66261 0.00000 0.00000 0.00000 -0.26904 0.00000 0.00000 -0.26904 0.00000 0.00000 0.00000 0.93165 0.00000 0.00000 0.93165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42245 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39094 *10**21 V / m**2 V20 TOT/SRF= 0.00757 0.00233 V22 TOT/SRF= -0.38642 -0.00621 V22M TOT/SRF= 0.01059 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39080 0.01059 0.00000 -0.39094 0.00000 0.00000 0.01059 0.38205 0.00000 0.00000 0.38220 0.00000 0.00000 0.00000 0.00875 0.00000 0.00000 0.00875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95525 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86071 *10**21 V / m**2 V20 TOT/SRF= 3.83673 0.02135 V22 TOT/SRF= -6.64557 -0.03671 V22M TOT/SRF= 0.00284 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86071 0.00284 0.00000 -8.86071 0.00000 0.00000 0.00284 4.43043 0.00000 0.00000 4.43043 0.00000 0.00000 0.00000 4.43028 0.00000 0.00000 4.43028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.301 -461.289 3.309 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758689E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435132E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435132E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098669E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098669E-04 :DEN : DENSITY INTEGRALS = -24452.39638204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860376 -3.3838301 -3.3832397 -3.3832041 -3.3803146 :EIG00006: -3.3775682 -3.3775390 -3.3770798 -3.3751734 -3.3746078 :EIG00011: -3.3724571 -3.3719011 -2.0353825 -2.0353765 -2.0351909 :EIG00016: -2.0351696 -2.0351653 -2.0351589 -2.0351074 -2.0350910 :EIG00021: -2.0350821 -2.0350759 -2.0348697 -2.0348671 -2.0343626 :EIG00026: -2.0343350 -2.0342495 -2.0341184 -2.0341042 -2.0340247 :EIG00031: -2.0339639 -2.0339571 -1.4891547 -1.4795959 -0.4321235 :EIG00036: -0.4315551 -0.4265644 -0.3869858 -0.3813166 -0.3812975 :EIG00041: -0.3420538 -0.2419588 -0.2245816 -0.2046756 0.1541771 :EIG00046: 0.1704953 0.1807441 0.2734055 0.2855507 0.2864679 :EIG00051: 0.2945170 0.2979140 0.3243627 0.3377192 0.3536735 :EIG00056: 0.3538651 0.3692497 0.3702245 0.3825533 0.3872404 :EIG00061: 0.4279466 0.4304858 0.4329766 0.4395289 0.4520704 :EIG00066: 0.4534978 0.4713845 0.4722379 0.4912351 0.4919587 :EIG00071: 0.5132357 0.5349555 0.5445780 0.5867731 0.6929746 :EIG00076: 0.6992797 0.6999102 0.7526996 0.7656348 0.8218224 :EIG00081: 0.8268784 0.8526577 0.8780723 0.9329556 0.9331192 :EIG00086: 0.9359096 0.9390976 0.9504269 0.9713685 0.9795720 :EIG00091: 1.0261221 1.0985741 1.0986359 1.1014597 1.1040046 :EIG00096: 1.1232041 1.1325814 1.1529168 1.1536758 1.1555323 :EIG00101: 1.1589245 1.1612359 1.1612472 1.1731124 1.1770557 :EIG00106: 1.1800287 1.1880785 1.2070632 1.2072379 1.2368855 :EIG00111: 1.2591999 1.2716670 1.3117224 1.3765262 1.3765324 :EIG00116: 1.4439320 1.4454767 1.4810184 1.4992857 1.5047741 :EIG00121: 1.5085850 1.5297045 1.5413135 1.5597551 1.5599512 :EIG00126: 1.5622879 1.5992612 1.6127588 1.6330190 1.6385819 :EIG00131: 1.7225378 1.7297159 1.7593922 1.7949104 1.8678905 :EIG00136: 1.8789330 1.9226176 1.9343036 1.9357585 1.9968828 :EIG00141: 1.9969666 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385963 0.415990 2.00000000 :BAN00061: 61 0.398879 0.431183 2.00000000 :BAN00062: 62 0.413844 0.434037 2.00000000 :BAN00063: 63 0.415390 0.448026 2.00000000 :BAN00064: 64 0.416770 0.453182 2.00000000 :BAN00065: 65 0.424354 0.468554 2.00000000 :BAN00066: 66 0.425817 0.470927 2.00000000 :BAN00067: 67 0.435823 0.478777 2.00000000 :BAN00068: 68 0.436603 0.494574 1.93483036 :BAN00069: 69 0.476904 0.568497 0.06312474 :BAN00070: 70 0.482282 0.573445 0.00204489 :BAN00071: 71 0.507120 0.597622 0.00000000 :BAN00072: 72 0.513210 0.603830 0.00000000 :BAN00073: 73 0.534514 0.630958 0.00000000 :BAN00074: 74 0.544596 0.633298 0.00000000 :BAN00075: 75 0.583956 0.692975 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.299027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4361 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86525 0.31293 0.55232 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63486 -0.93544 1.57030 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33401 2.23393 0.42066 -0.08665 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063035 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83686 -0.69705 4.43084 4.40602 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022543635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140423026 Ry :2S 001: 2S -59.080621264 Ry :2PP001: 2P* -50.881881612 Ry :2P 001: 2P -49.966741503 Ry :3S 001: 3S -5.844673004 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137766144 Ry :2S 002: 2S -59.077714921 Ry :2PP002: 2P* -50.879003391 Ry :2P 002: 2P -49.963860980 Ry :3S 002: 3S -5.842018689 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.657 393.651 -2.035 0.000 :1S 003: 1S -858.596888993 Ry :2S 003: 2S -108.076635192 Ry :2PP003: 2P* -96.557111007 Ry :2P 003: 2P -93.875346686 Ry :3S 003: 3S -12.950694805 Ry :3PP003: 3P* -9.080288870 Ry :3P 003: 3P -8.710296721 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446686969 Ry :2S 004: 2S -430.952845060 Ry :2PP004: 2P* -406.070790571 Ry :2P 004: 2P -378.049560145 Ry :3S 004: 3S -90.137728912 Ry :3PP004: 3P* -79.675285255 Ry :3P 004: 3P -74.261821884 Ry :3DD004: 3D* -55.838679398 Ry :3D 004: 3D -54.683384072 Ry :4S 004: 4S -16.850224623 Ry :4PP004: 4P* -13.046730395 Ry :4P 004: 4P -11.909256408 Ry :4DD004: 4D* -5.687989371 Ry :4D 004: 4D -5.494894397 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114324 0.000000 14798.379783 14804.494107 :RTO002: 2 6.104084 0.000000 14798.372986 14804.477071 :RTO003: 3 40.464780 0.000000 34820.804154 34861.268934 :RTO004: 4 272.504016 0.000000 320142.184332 320414.688348 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0626100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153520 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08816 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592668 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165393 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049974 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011184 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008138 :DIS : CHARGE DISTANCE ( 0.0049974 for atom 1 spin 1) 0.0023612 :BIG check (qbig,qrms,qtot) 0.167D-02 0.206D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48720 DISTAN 0.536D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.280D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Bounds 0.997D-01 0.200D+00 0.307D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.260 RED 1.005 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.325D-02 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.139D-02 ANGLE= 140.8 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.709D-02 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566758 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165403 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94680041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.650 -67.638 1.274 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.274 0.000 -67.638 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.274000000 0.000000000 -67.638000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93748 *10**21 V / m**2 V20 TOT/SRF= 0.81188 -0.02752 V22 TOT/SRF= -0.26155 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73029 0.00000 0.00000 -0.73029 0.00000 0.00000 0.00000 -0.20719 0.00000 0.00000 -0.20719 0.00000 0.00000 0.00000 0.93748 0.00000 0.00000 0.93748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55798 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93169 *10**21 V / m**2 V20 TOT/SRF= 0.80687 -0.02738 V22 TOT/SRF= -0.19668 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66253 0.00000 0.00000 -0.66253 0.00000 0.00000 0.00000 -0.26917 0.00000 0.00000 -0.26917 0.00000 0.00000 0.00000 0.93169 0.00000 0.00000 0.93169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42220 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39084 *10**21 V / m**2 V20 TOT/SRF= 0.00731 0.00233 V22 TOT/SRF= -0.38648 -0.00621 V22M TOT/SRF= 0.01053 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39070 0.01053 0.00000 -0.39084 0.00000 0.00000 0.01053 0.38227 0.00000 0.00000 0.38241 0.00000 0.00000 0.00000 0.00844 0.00000 0.00000 0.00844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0136 0.0000 -0.0136 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95683 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86055 *10**21 V / m**2 V20 TOT/SRF= 3.83663 0.02135 V22 TOT/SRF= -6.64547 -0.03671 V22M TOT/SRF= 0.00288 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86055 0.00288 0.00000 -8.86055 0.00000 0.00000 0.00288 4.43040 0.00000 0.00000 4.43040 0.00000 0.00000 0.00000 4.43016 0.00000 0.00000 4.43016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.256 -461.244 3.306 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758687E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435088E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435088E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098643E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098643E-04 :DEN : DENSITY INTEGRALS = -24452.39592077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860373 -3.3838305 -3.3832401 -3.3832045 -3.3803142 :EIG00006: -3.3775689 -3.3775395 -3.3770805 -3.3751730 -3.3746073 :EIG00011: -3.3724582 -3.3719022 -2.0353822 -2.0353762 -2.0351906 :EIG00016: -2.0351693 -2.0351650 -2.0351586 -2.0351071 -2.0350906 :EIG00021: -2.0350817 -2.0350755 -2.0348694 -2.0348667 -2.0343623 :EIG00026: -2.0343347 -2.0342492 -2.0341181 -2.0341038 -2.0340244 :EIG00031: -2.0339636 -2.0339567 -1.4891570 -1.4795982 -0.4321257 :EIG00036: -0.4315572 -0.4265659 -0.3869876 -0.3813188 -0.3812997 :EIG00041: -0.3420534 -0.2419586 -0.2245813 -0.2046756 0.1541775 :EIG00046: 0.1704950 0.1807446 0.2734054 0.2855509 0.2864683 :EIG00051: 0.2945164 0.2979139 0.3243633 0.3377191 0.3536737 :EIG00056: 0.3538654 0.3692501 0.3702249 0.3825529 0.3872406 :EIG00061: 0.4279460 0.4304856 0.4329764 0.4395285 0.4520704 :EIG00066: 0.4534980 0.4713840 0.4722375 0.4912351 0.4919589 :EIG00071: 0.5132360 0.5349550 0.5445784 0.5867715 0.6929742 :EIG00076: 0.6992793 0.6999099 0.7526994 0.7656343 0.8218213 :EIG00081: 0.8268777 0.8526574 0.8780722 0.9329548 0.9331184 :EIG00086: 0.9359086 0.9390965 0.9504250 0.9713676 0.9795718 :EIG00091: 1.0261202 1.0985718 1.0986335 1.1014577 1.1040043 :EIG00096: 1.1232019 1.1325790 1.1529141 1.1536740 1.1555296 :EIG00101: 1.1589222 1.1612338 1.1612451 1.1731110 1.1770530 :EIG00106: 1.1800259 1.1880759 1.2070630 1.2072376 1.2368835 :EIG00111: 1.2591989 1.2716667 1.3117214 1.3765252 1.3765314 :EIG00116: 1.4439312 1.4454765 1.4810181 1.4992855 1.5047732 :EIG00121: 1.5085850 1.5297040 1.5413131 1.5597537 1.5599498 :EIG00126: 1.5622881 1.5992611 1.6127574 1.6330192 1.6385824 :EIG00131: 1.7225372 1.7297147 1.7593917 1.7949104 1.8678903 :EIG00136: 1.8789328 1.9226165 1.9343032 1.9357579 1.9968826 :EIG00141: 1.9969664 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385964 0.415990 2.00000000 :BAN00061: 61 0.398878 0.431183 2.00000000 :BAN00062: 62 0.413843 0.434037 2.00000000 :BAN00063: 63 0.415390 0.448026 2.00000000 :BAN00064: 64 0.416770 0.453182 2.00000000 :BAN00065: 65 0.424354 0.468554 2.00000000 :BAN00066: 66 0.425816 0.470927 2.00000000 :BAN00067: 67 0.435823 0.478777 2.00000000 :BAN00068: 68 0.436603 0.494574 1.93483246 :BAN00069: 69 0.476904 0.568496 0.06312300 :BAN00070: 70 0.482282 0.573444 0.00204454 :BAN00071: 71 0.507120 0.597622 0.00000000 :BAN00072: 72 0.513211 0.603829 0.00000000 :BAN00073: 73 0.534515 0.630957 0.00000000 :BAN00074: 74 0.544596 0.633298 0.00000000 :BAN00075: 75 0.583956 0.692974 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48306 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.299009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4361 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86545 0.31287 0.55258 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63489 -0.93537 1.57026 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33402 2.23397 0.42065 -0.08663 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063039 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83687 -0.69707 4.43085 4.40602 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022567547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140426161 Ry :2S 001: 2S -59.080623476 Ry :2PP001: 2P* -50.881883984 Ry :2P 001: 2P -49.966743861 Ry :3S 001: 3S -5.844672895 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137769979 Ry :2S 002: 2S -59.077718098 Ry :2PP002: 2P* -50.879006691 Ry :2P 002: 2P -49.963864270 Ry :3S 002: 3S -5.842019632 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.632 393.627 -2.033 0.000 :1S 003: 1S -858.596888025 Ry :2S 003: 2S -108.076634506 Ry :2PP003: 2P* -96.557110274 Ry :2P 003: 2P -93.875345959 Ry :3S 003: 3S -12.950694453 Ry :3PP003: 3P* -9.080288516 Ry :3P 003: 3P -8.710296372 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446691595 Ry :2S 004: 2S -430.952849497 Ry :2PP004: 2P* -406.070795046 Ry :2P 004: 2P -378.049564607 Ry :3S 004: 3S -90.137732999 Ry :3PP004: 3P* -79.675289362 Ry :3P 004: 3P -74.261825969 Ry :3DD004: 3D* -55.838683535 Ry :3D 004: 3D -54.683388203 Ry :4S 004: 4S -16.850228062 Ry :4PP004: 4P* -13.046733799 Ry :4P 004: 4P -11.909259769 Ry :4DD004: 4D* -5.687992630 Ry :4D 004: 4D -5.494897642 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114313 0.000000 14798.379831 14804.494144 :RTO002: 2 6.104077 0.000000 14798.373033 14804.477109 :RTO003: 3 40.464766 0.000000 34820.804142 34861.268908 :RTO004: 4 272.504118 0.000000 320142.184420 320414.688538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542326 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153515 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08817 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566758 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592669 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165403 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049879 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011198 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008113 :DIS : CHARGE DISTANCE ( 0.0049879 for atom 1 spin 1) 0.0023571 :BIG check (qbig,qrms,qtot) 0.166D-02 0.205D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48712 DISTAN 0.537D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.280D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.348D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Bounds 0.100D+00 0.200D+00 0.682D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.482 RED 0.998 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.147D-02 :DIRP : |BROYD|= 0.330D-04 |PRATT|= 0.149D-02 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.861D-04 |PRATT|= 0.711D-02 ANGLE= 87.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592655 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165409 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679898 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.629 -67.617 1.273 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.273 0.000 -67.617 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.273000000 0.000000000 -67.617000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93774 *10**21 V / m**2 V20 TOT/SRF= 0.81211 -0.02752 V22 TOT/SRF= -0.26179 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73066 0.00000 0.00000 -0.73066 0.00000 0.00000 0.00000 -0.20708 0.00000 0.00000 -0.20708 0.00000 0.00000 0.00000 0.93774 0.00000 0.00000 0.93774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55834 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93135 *10**21 V / m**2 V20 TOT/SRF= 0.80658 -0.02738 V22 TOT/SRF= -0.19674 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66242 0.00000 0.00000 -0.66242 0.00000 0.00000 0.00000 -0.26893 0.00000 0.00000 -0.26893 0.00000 0.00000 0.00000 0.93135 0.00000 0.00000 0.93135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42249 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39088 *10**21 V / m**2 V20 TOT/SRF= 0.00749 0.00233 V22 TOT/SRF= -0.38642 -0.00621 V22M TOT/SRF= 0.01056 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39074 0.01056 0.00000 -0.39088 0.00000 0.00000 0.01056 0.38209 0.00000 0.00000 0.38224 0.00000 0.00000 0.00000 0.00865 0.00000 0.00000 0.00865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95576 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86094 *10**21 V / m**2 V20 TOT/SRF= 3.83677 0.02135 V22 TOT/SRF= -6.64578 -0.03671 V22M TOT/SRF= 0.00280 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86094 0.00280 0.00000 -8.86094 0.00000 0.00000 0.00280 4.43062 0.00000 0.00000 4.43062 0.00000 0.00000 0.00000 4.43032 0.00000 0.00000 4.43032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.310 -461.298 3.325 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435127E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098672E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098672E-04 :DEN : DENSITY INTEGRALS = -24452.39688550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860358 -3.3838283 -3.3832395 -3.3832022 -3.3803127 :EIG00006: -3.3775673 -3.3775389 -3.3770789 -3.3751712 -3.3746056 :EIG00011: -3.3724560 -3.3718999 -2.0353786 -2.0353726 -2.0351871 :EIG00016: -2.0351657 -2.0351615 -2.0351551 -2.0351036 -2.0350871 :EIG00021: -2.0350782 -2.0350720 -2.0348658 -2.0348632 -2.0343588 :EIG00026: -2.0343312 -2.0342457 -2.0341146 -2.0341003 -2.0340208 :EIG00031: -2.0339601 -2.0339532 -1.4891557 -1.4795969 -0.4321243 :EIG00036: -0.4315558 -0.4265649 -0.3869866 -0.3813174 -0.3812983 :EIG00041: -0.3420527 -0.2419576 -0.2245804 -0.2046746 0.1541778 :EIG00046: 0.1704960 0.1807450 0.2734061 0.2855517 0.2864693 :EIG00051: 0.2945176 0.2979148 0.3243638 0.3377199 0.3536745 :EIG00056: 0.3538662 0.3692507 0.3702256 0.3825544 0.3872412 :EIG00061: 0.4279476 0.4304866 0.4329778 0.4395296 0.4520715 :EIG00066: 0.4534995 0.4713852 0.4722385 0.4912361 0.4919600 :EIG00071: 0.5132371 0.5349566 0.5445792 0.5867729 0.6929754 :EIG00076: 0.6992807 0.6999115 0.7527001 0.7656353 0.8218224 :EIG00081: 0.8268785 0.8526583 0.8780727 0.9329554 0.9331191 :EIG00086: 0.9359096 0.9390978 0.9504265 0.9713686 0.9795725 :EIG00091: 1.0261216 1.0985734 1.0986351 1.1014590 1.1040050 :EIG00096: 1.1232033 1.1325804 1.1529157 1.1536751 1.1555312 :EIG00101: 1.1589236 1.1612350 1.1612464 1.1731122 1.1770545 :EIG00106: 1.1800274 1.1880774 1.2070638 1.2072385 1.2368849 :EIG00111: 1.2592003 1.2716677 1.3117226 1.3765260 1.3765322 :EIG00116: 1.4439325 1.4454771 1.4810188 1.4992865 1.5047740 :EIG00121: 1.5085855 1.5297050 1.5413138 1.5597548 1.5599511 :EIG00126: 1.5622887 1.5992620 1.6127586 1.6330198 1.6385824 :EIG00131: 1.7225381 1.7297159 1.7593926 1.7949107 1.8678906 :EIG00136: 1.8789332 1.9226177 1.9343038 1.9357589 1.9968829 :EIG00141: 1.9969669 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385964 0.415991 2.00000000 :BAN00061: 61 0.398879 0.431184 2.00000000 :BAN00062: 62 0.413845 0.434038 2.00000000 :BAN00063: 63 0.415391 0.448028 2.00000000 :BAN00064: 64 0.416771 0.453183 2.00000000 :BAN00065: 65 0.424355 0.468555 2.00000000 :BAN00066: 66 0.425818 0.470929 2.00000000 :BAN00067: 67 0.435824 0.478778 2.00000000 :BAN00068: 68 0.436604 0.494575 1.93482900 :BAN00069: 69 0.476905 0.568497 0.06312588 :BAN00070: 70 0.482283 0.573446 0.00204512 :BAN00071: 71 0.507120 0.597623 0.00000000 :BAN00072: 72 0.513212 0.603831 0.00000000 :BAN00073: 73 0.534516 0.630959 0.00000000 :BAN00074: 74 0.544597 0.633299 0.00000000 :BAN00075: 75 0.583957 0.692975 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48307 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.299000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4360 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86514 0.31270 0.55244 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63500 -0.93554 1.57054 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33400 2.23398 0.42065 -0.08665 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063039 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83682 -0.69706 4.43083 4.40599 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022313256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140420854 Ry :2S 001: 2S -59.080618514 Ry :2PP001: 2P* -50.881878929 Ry :2P 001: 2P -49.966738814 Ry :3S 001: 3S -5.844670682 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137767207 Ry :2S 002: 2S -59.077715314 Ry :2PP002: 2P* -50.879003882 Ry :2P 002: 2P -49.963861463 Ry :3S 002: 3S -5.842018249 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.663 393.658 -2.044 0.000 :1S 003: 1S -858.596881562 Ry :2S 003: 2S -108.076628751 Ry :2PP003: 2P* -96.557104384 Ry :2P 003: 2P -93.875340087 Ry :3S 003: 3S -12.950690717 Ry :3PP003: 3P* -9.080284807 Ry :3P 003: 3P -8.710292706 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446689144 Ry :2S 004: 2S -430.952847187 Ry :2PP004: 2P* -406.070792707 Ry :2P 004: 2P -378.049562278 Ry :3S 004: 3S -90.137730938 Ry :3PP004: 3P* -79.675287288 Ry :3P 004: 3P -74.261823908 Ry :3DD004: 3D* -55.838681440 Ry :3D 004: 3D -54.683386112 Ry :4S 004: 4S -16.850226330 Ry :4PP004: 4P* -13.046732082 Ry :4P 004: 4P -11.909258070 Ry :4DD004: 4D* -5.687990974 Ry :4D 004: 4D -5.494895991 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114326 0.000000 14798.379773 14804.494100 :RTO002: 2 6.104085 0.000000 14798.373005 14804.477090 :RTO003: 3 40.464742 0.000000 34820.804075 34861.268816 :RTO004: 4 272.504098 0.000000 320142.184370 320414.688468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153500 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08817 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592655 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165409 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037441 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008102 :DIS : CHARGE DISTANCE ( 0.0049746 for atom 1 spin 1) 0.0023536 :BIG check (qbig,qrms,qtot) 0.166D-02 0.205D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48714 DISTAN 0.536D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.279D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.372D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Bounds 0.100D+00 0.200D+00 0.397D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.719 RED 0.998 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.252D-02 :DIRP : |BROYD|= 0.167D-04 |PRATT|= 0.159D-02 ANGLE= 89.7 DEGREES :DIRB : |BROYD|= 0.407D-04 |PRATT|= 0.714D-02 ANGLE= 95.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165390 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679806 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.652 -67.640 1.281 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.281 0.000 -67.640 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.281000000 0.000000000 -67.640000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93755 *10**21 V / m**2 V20 TOT/SRF= 0.81194 -0.02752 V22 TOT/SRF= -0.26164 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73041 0.00000 0.00000 -0.73041 0.00000 0.00000 0.00000 -0.20714 0.00000 0.00000 -0.20714 0.00000 0.00000 0.00000 0.93755 0.00000 0.00000 0.93755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55813 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93148 *10**21 V / m**2 V20 TOT/SRF= 0.80668 -0.02738 V22 TOT/SRF= -0.19662 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66236 0.00000 0.00000 -0.66236 0.00000 0.00000 0.00000 -0.26911 0.00000 0.00000 -0.26911 0.00000 0.00000 0.00000 0.93148 0.00000 0.00000 0.93148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42218 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39092 *10**21 V / m**2 V20 TOT/SRF= 0.00761 0.00233 V22 TOT/SRF= -0.38639 -0.00621 V22M TOT/SRF= 0.01056 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39078 0.01056 0.00000 -0.39092 0.00000 0.00000 0.01056 0.38199 0.00000 0.00000 0.38213 0.00000 0.00000 0.00000 0.00879 0.00000 0.00000 0.00879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95503 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86120 *10**21 V / m**2 V20 TOT/SRF= 3.83684 0.02135 V22 TOT/SRF= -6.64600 -0.03671 V22M TOT/SRF= 0.00276 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86120 0.00276 0.00000 -8.86120 0.00000 0.00000 0.00276 4.43079 0.00000 0.00000 4.43079 0.00000 0.00000 0.00000 4.43040 0.00000 0.00000 4.43040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.306 -461.294 3.333 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758675E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435142E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098681E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098681E-04 :DEN : DENSITY INTEGRALS = -24452.39689712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860353 -3.3838283 -3.3832385 -3.3832023 -3.3803122 :EIG00006: -3.3775671 -3.3775379 -3.3770787 -3.3751703 -3.3746046 :EIG00011: -3.3724557 -3.3718997 -2.0353779 -2.0353719 -2.0351863 :EIG00016: -2.0351650 -2.0351607 -2.0351543 -2.0351029 -2.0350864 :EIG00021: -2.0350775 -2.0350713 -2.0348651 -2.0348625 -2.0343581 :EIG00026: -2.0343305 -2.0342450 -2.0341138 -2.0340996 -2.0340201 :EIG00031: -2.0339593 -2.0339525 -1.4891565 -1.4795977 -0.4321249 :EIG00036: -0.4315564 -0.4265651 -0.3869870 -0.3813181 -0.3812990 :EIG00041: -0.3420522 -0.2419572 -0.2245799 -0.2046743 0.1541785 :EIG00046: 0.1704964 0.1807455 0.2734067 0.2855524 0.2864697 :EIG00051: 0.2945179 0.2979152 0.3243643 0.3377204 0.3536751 :EIG00056: 0.3538668 0.3692512 0.3702264 0.3825548 0.3872420 :EIG00061: 0.4279481 0.4304870 0.4329784 0.4395300 0.4520723 :EIG00066: 0.4534998 0.4713857 0.4722390 0.4912367 0.4919604 :EIG00071: 0.5132375 0.5349569 0.5445799 0.5867727 0.6929758 :EIG00076: 0.6992811 0.6999117 0.7527005 0.7656355 0.8218225 :EIG00081: 0.8268787 0.8526587 0.8780733 0.9329556 0.9331192 :EIG00086: 0.9359097 0.9390979 0.9504261 0.9713686 0.9795730 :EIG00091: 1.0261213 1.0985726 1.0986343 1.1014585 1.1040054 :EIG00096: 1.1232026 1.1325796 1.1529147 1.1536746 1.1555302 :EIG00101: 1.1589229 1.1612344 1.1612457 1.1731120 1.1770535 :EIG00106: 1.1800263 1.1880765 1.2070642 1.2072388 1.2368843 :EIG00111: 1.2592005 1.2716680 1.3117227 1.3765259 1.3765322 :EIG00116: 1.4439325 1.4454775 1.4810192 1.4992870 1.5047741 :EIG00121: 1.5085860 1.5297054 1.5413140 1.5597547 1.5599509 :EIG00126: 1.5622892 1.5992624 1.6127584 1.6330205 1.6385830 :EIG00131: 1.7225383 1.7297159 1.7593930 1.7949113 1.8678911 :EIG00136: 1.8789337 1.9226178 1.9343042 1.9357592 1.9968834 :EIG00141: 1.9969673 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385965 0.415992 2.00000000 :BAN00061: 61 0.398880 0.431185 2.00000000 :BAN00062: 62 0.413845 0.434039 2.00000000 :BAN00063: 63 0.415391 0.448028 2.00000000 :BAN00064: 64 0.416772 0.453184 2.00000000 :BAN00065: 65 0.424356 0.468555 2.00000000 :BAN00066: 66 0.425818 0.470929 2.00000000 :BAN00067: 67 0.435825 0.478779 2.00000000 :BAN00068: 68 0.436605 0.494575 1.93482900 :BAN00069: 69 0.476905 0.568498 0.06312589 :BAN00070: 70 0.482284 0.573446 0.00204511 :BAN00071: 71 0.507121 0.597623 0.00000000 :BAN00072: 72 0.513212 0.603831 0.00000000 :BAN00073: 73 0.534516 0.630959 0.00000000 :BAN00074: 74 0.544598 0.633299 0.00000000 :BAN00075: 75 0.583957 0.692976 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48307 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.298999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4360 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86543 0.31272 0.55271 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63503 -0.93544 1.57047 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33399 2.23398 0.42065 -0.08666 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063041 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83682 -0.69706 4.43083 4.40599 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022254212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140419772 Ry :2S 001: 2S -59.080617982 Ry :2PP001: 2P* -50.881878327 Ry :2P 001: 2P -49.966738219 Ry :3S 001: 3S -5.844670306 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137765888 Ry :2S 002: 2S -59.077714623 Ry :2PP002: 2P* -50.879003111 Ry :2P 002: 2P -49.963860699 Ry :3S 002: 3S -5.842017734 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.662 393.656 -2.049 0.000 :1S 003: 1S -858.596879472 Ry :2S 003: 2S -108.076627030 Ry :2PP003: 2P* -96.557102589 Ry :2P 003: 2P -93.875338302 Ry :3S 003: 3S -12.950689971 Ry :3PP003: 3P* -9.080284065 Ry :3P 003: 3P -8.710291981 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446691458 Ry :2S 004: 2S -430.952849417 Ry :2PP004: 2P* -406.070794952 Ry :2P 004: 2P -378.049564517 Ry :3S 004: 3S -90.137733013 Ry :3PP004: 3P* -79.675289372 Ry :3P 004: 3P -74.261825981 Ry :3DD004: 3D* -55.838683538 Ry :3D 004: 3D -54.683388207 Ry :4S 004: 4S -16.850228018 Ry :4PP004: 4P* -13.046733746 Ry :4P 004: 4P -11.909259705 Ry :4DD004: 4D* -5.687992536 Ry :4D 004: 4D -5.494897544 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114323 0.000000 14798.379766 14804.494090 :RTO002: 2 6.104080 0.000000 14798.372997 14804.477077 :RTO003: 3 40.464743 0.000000 34820.804045 34861.268788 :RTO004: 4 272.504169 0.000000 320142.184421 320414.688590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625863 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542345 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153503 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08817 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165390 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008078 :DIS : CHARGE DISTANCE ( 0.0049757 for atom 1 spin 1) 0.0023527 :BIG check (qbig,qrms,qtot) 0.166D-02 0.205D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48713 DISTAN 0.536D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.279D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.379D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.789 RED 1.000 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.704D-03 :DIRP : |BROYD|= 0.138D-04 |PRATT|= 0.162D-02 ANGLE= 81.8 DEGREES :DIRB : |BROYD|= 0.828D-04 |PRATT|= 0.714D-02 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592640 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165408 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.650 -67.638 1.284 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.284 0.000 -67.638 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.284000000 0.000000000 -67.638000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93785 *10**21 V / m**2 V20 TOT/SRF= 0.81220 -0.02752 V22 TOT/SRF= -0.26198 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73090 0.00000 0.00000 -0.73090 0.00000 0.00000 0.00000 -0.20694 0.00000 0.00000 -0.20694 0.00000 0.00000 0.00000 0.93785 0.00000 0.00000 0.93785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55868 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93111 *10**21 V / m**2 V20 TOT/SRF= 0.80637 -0.02738 V22 TOT/SRF= -0.19681 -0.00049 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66237 0.00000 0.00000 -0.66237 0.00000 0.00000 0.00000 -0.26874 0.00000 0.00000 -0.26874 0.00000 0.00000 0.00000 0.93111 0.00000 0.00000 0.93111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42275 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39084 *10**21 V / m**2 V20 TOT/SRF= 0.00742 0.00233 V22 TOT/SRF= -0.38642 -0.00621 V22M TOT/SRF= 0.01053 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39070 0.01053 0.00000 -0.39084 0.00000 0.00000 0.01053 0.38213 0.00000 0.00000 0.38227 0.00000 0.00000 0.00000 0.00857 0.00000 0.00000 0.00857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0136 0.0000 -0.0136 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95613 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86102 *10**21 V / m**2 V20 TOT/SRF= 3.83677 0.02135 V22 TOT/SRF= -6.64586 -0.03671 V22M TOT/SRF= 0.00278 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86102 0.00278 0.00000 -8.86102 0.00000 0.00000 0.00278 4.43069 0.00000 0.00000 4.43070 0.00000 0.00000 0.00000 4.43032 0.00000 0.00000 4.43032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.296 -461.284 3.322 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758681E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435124E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435124E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098681E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098681E-04 :DEN : DENSITY INTEGRALS = -24452.39689062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35538 -0.35538 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35538 -0.77723 v5,v5c,v5x -1.13262 -0.35538 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860355 -3.3838276 -3.3832403 -3.3832016 -3.3803125 :EIG00006: -3.3775673 -3.3775397 -3.3770789 -3.3751709 -3.3746052 :EIG00011: -3.3724557 -3.3718997 -2.0353781 -2.0353720 -2.0351866 :EIG00016: -2.0351651 -2.0351609 -2.0351545 -2.0351030 -2.0350865 :EIG00021: -2.0350776 -2.0350714 -2.0348653 -2.0348626 -2.0343582 :EIG00026: -2.0343306 -2.0342451 -2.0341140 -2.0340997 -2.0340203 :EIG00031: -2.0339595 -2.0339526 -1.4891562 -1.4795974 -0.4321248 :EIG00036: -0.4315564 -0.4265652 -0.3869870 -0.3813180 -0.3812989 :EIG00041: -0.3420521 -0.2419570 -0.2245798 -0.2046742 0.1541783 :EIG00046: 0.1704963 0.1807456 0.2734064 0.2855519 0.2864700 :EIG00051: 0.2945178 0.2979152 0.3243642 0.3377202 0.3536750 :EIG00056: 0.3538668 0.3692513 0.3702258 0.3825548 0.3872414 :EIG00061: 0.4279478 0.4304870 0.4329781 0.4395297 0.4520715 :EIG00066: 0.4535001 0.4713851 0.4722386 0.4912362 0.4919605 :EIG00071: 0.5132374 0.5349570 0.5445794 0.5867726 0.6929757 :EIG00076: 0.6992808 0.6999119 0.7527004 0.7656355 0.8218223 :EIG00081: 0.8268785 0.8526586 0.8780730 0.9329554 0.9331192 :EIG00086: 0.9359096 0.9390978 0.9504260 0.9713687 0.9795727 :EIG00091: 1.0261213 1.0985729 1.0986347 1.1014585 1.1040054 :EIG00096: 1.1232029 1.1325800 1.1529151 1.1536749 1.1555306 :EIG00101: 1.1589232 1.1612347 1.1612460 1.1731120 1.1770540 :EIG00106: 1.1800268 1.1880769 1.2070640 1.2072389 1.2368845 :EIG00111: 1.2592004 1.2716679 1.3117225 1.3765261 1.3765323 :EIG00116: 1.4439327 1.4454775 1.4810192 1.4992869 1.5047741 :EIG00121: 1.5085858 1.5297053 1.5413141 1.5597547 1.5599511 :EIG00126: 1.5622891 1.5992624 1.6127586 1.6330203 1.6385831 :EIG00131: 1.7225383 1.7297160 1.7593928 1.7949110 1.8678910 :EIG00136: 1.8789335 1.9226178 1.9343041 1.9357591 1.9968832 :EIG00141: 1.9969672 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385964 0.415992 2.00000000 :BAN00061: 61 0.398880 0.431184 2.00000000 :BAN00062: 62 0.413845 0.434038 2.00000000 :BAN00063: 63 0.415391 0.448028 2.00000000 :BAN00064: 64 0.416771 0.453184 2.00000000 :BAN00065: 65 0.424355 0.468555 2.00000000 :BAN00066: 66 0.425818 0.470929 2.00000000 :BAN00067: 67 0.435825 0.478779 2.00000000 :BAN00068: 68 0.436604 0.494575 1.93482890 :BAN00069: 69 0.476905 0.568497 0.06312615 :BAN00070: 70 0.482284 0.573446 0.00204495 :BAN00071: 71 0.507121 0.597623 0.00000000 :BAN00072: 72 0.513212 0.603831 0.00000000 :BAN00073: 73 0.534516 0.630959 0.00000000 :BAN00074: 74 0.544598 0.633299 0.00000000 :BAN00075: 75 0.583957 0.692976 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48307 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.298989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4360 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3602 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86491 0.31253 0.55238 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63505 -0.93568 1.57073 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33400 2.23401 0.42066 -0.08666 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063040 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83683 -0.69707 4.43083 4.40599 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022274888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140421844 Ry :2S 001: 2S -59.080618999 Ry :2PP001: 2P* -50.881879494 Ry :2P 001: 2P -49.966739373 Ry :3S 001: 3S -5.844670172 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137768380 Ry :2S 002: 2S -59.077716319 Ry :2PP002: 2P* -50.879004919 Ry :2P 002: 2P -49.963862497 Ry :3S 002: 3S -5.842018625 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.655 393.650 -2.043 0.000 :1S 003: 1S -858.596881263 Ry :2S 003: 2S -108.076628413 Ry :2PP003: 2P* -96.557104057 Ry :2P 003: 2P -93.875339759 Ry :3S 003: 3S -12.950690154 Ry :3PP003: 3P* -9.080284244 Ry :3P 003: 3P -8.710292139 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446689026 Ry :2S 004: 2S -430.952847213 Ry :2PP004: 2P* -406.070792701 Ry :2P 004: 2P -378.049562282 Ry :3S 004: 3S -90.137731249 Ry :3PP004: 3P* -79.675287585 Ry :3P 004: 3P -74.261824219 Ry :3DD004: 3D* -55.838681712 Ry :3D 004: 3D -54.683386389 Ry :4S 004: 4S -16.850226896 Ry :4PP004: 4P* -13.046732653 Ry :4P 004: 4P -11.909258651 Ry :4DD004: 4D* -5.687991567 Ry :4D 004: 4D -5.494896587 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114321 0.000000 14798.379795 14804.494116 :RTO002: 2 6.104085 0.000000 14798.373019 14804.477103 :RTO003: 3 40.464732 0.000000 34820.804081 34861.268813 :RTO004: 4 272.504130 0.000000 320142.184330 320414.688459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542516 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153490 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0599976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08818 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592640 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165408 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037324 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011203 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008080 :DIS : CHARGE DISTANCE ( 0.0049673 for atom 1 spin 1) 0.0023497 :BIG check (qbig,qrms,qtot) 0.166D-02 0.204D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48713 DISTAN 0.535D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.279D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.388D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Bounds 0.100D+00 0.200D+00 0.480D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.882 RED 0.998 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.208D-02 :DIRP : |BROYD|= 0.645D-04 |PRATT|= 0.166D-02 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.715D-02 ANGLE= 63.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3800839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165341 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.646 -67.634 1.279 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.279 0.000 -67.634 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.279000000 0.000000000 -67.634000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51166E+00 :EFG001: EFG = 0.93796 *10**21 V / m**2 V20 TOT/SRF= 0.81229 -0.02752 V22 TOT/SRF= -0.26247 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73145 0.00000 0.00000 -0.73145 0.00000 0.00000 0.00000 -0.20650 0.00000 0.00000 -0.20650 0.00000 0.00000 0.00000 0.93796 0.00000 0.00000 0.93796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55967 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51243E+00 :EFG002: EFG = 0.93042 *10**21 V / m**2 V20 TOT/SRF= 0.80577 -0.02738 V22 TOT/SRF= -0.19698 -0.00050 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66219 0.00000 0.00000 -0.66219 0.00000 0.00000 0.00000 -0.26824 0.00000 0.00000 -0.26824 0.00000 0.00000 0.00000 0.93042 0.00000 0.00000 0.93042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.42341 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29299E+00 :EFG003: EFG = -0.39074 *10**21 V / m**2 V20 TOT/SRF= 0.00732 0.00233 V22 TOT/SRF= -0.38638 -0.00621 V22M TOT/SRF= 0.01043 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39060 0.01043 0.00000 -0.39074 0.00000 0.00000 0.01043 0.38215 0.00000 0.00000 0.38229 0.00000 0.00000 0.00000 0.00845 0.00000 0.00000 0.00845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0135 0.0000 -0.0135 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.95676 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17234E+00 :EFG004: EFG = -8.86163 *10**21 V / m**2 V20 TOT/SRF= 3.83690 0.02135 V22 TOT/SRF= -6.64640 -0.03671 V22M TOT/SRF= 0.00268 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86163 0.00268 0.00000 -8.86163 0.00000 0.00000 0.00268 4.43117 0.00000 0.00000 4.43117 0.00000 0.00000 0.00000 4.43047 0.00000 0.00000 4.43047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.289 -461.277 3.319 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435126E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435126E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098740E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2098740E-04 :DEN : DENSITY INTEGRALS = -24452.39706858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35539 -0.35539 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60190 -0.60190 :VZERO:v0,v0c,v0x -1.13262 -0.35539 -0.77723 v5,v5c,v5x -1.13262 -0.35539 -0.77723 :VZERY:v0,v0c,v0x -1.41070 -0.60190 -0.80880 v5,v5c,v5x -1.41070 -0.60190 -0.80880 :VZERX:v0,v0c,v0x -0.46384 0.19255 -0.65640 v5,v5c,v5x -0.46384 0.19255 -0.65640 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3860328 -3.3838238 -3.3832404 -3.3831978 -3.3803098 :EIG00006: -3.3775650 -3.3775398 -3.3770766 -3.3751669 -3.3746012 :EIG00011: -3.3724527 -3.3718967 -2.0353791 -2.0353730 -2.0351876 :EIG00016: -2.0351661 -2.0351620 -2.0351556 -2.0351039 -2.0350874 :EIG00021: -2.0350785 -2.0350723 -2.0348662 -2.0348636 -2.0343592 :EIG00026: -2.0343316 -2.0342462 -2.0341150 -2.0341007 -2.0340213 :EIG00031: -2.0339604 -2.0339536 -1.4891566 -1.4795978 -0.4321250 :EIG00036: -0.4315565 -0.4265647 -0.3869867 -0.3813182 -0.3812991 :EIG00041: -0.3420507 -0.2419558 -0.2245785 -0.2046732 0.1541802 :EIG00046: 0.1704978 0.1807478 0.2734079 0.2855537 0.2864730 :EIG00051: 0.2945190 0.2979169 0.3243668 0.3377217 0.3536769 :EIG00056: 0.3538689 0.3692544 0.3702283 0.3825579 0.3872434 :EIG00061: 0.4279503 0.4304884 0.4329811 0.4395314 0.4520736 :EIG00066: 0.4535038 0.4713866 0.4722401 0.4912382 0.4919634 :EIG00071: 0.5132399 0.5349599 0.5445816 0.5867734 0.6929770 :EIG00076: 0.6992821 0.6999140 0.7527018 0.7656373 0.8218234 :EIG00081: 0.8268798 0.8526607 0.8780748 0.9329564 0.9331203 :EIG00086: 0.9359104 0.9390991 0.9504263 0.9713697 0.9795744 :EIG00091: 1.0261218 1.0985728 1.0986347 1.1014586 1.1040072 :EIG00096: 1.1232030 1.1325799 1.1529148 1.1536753 1.1555303 :EIG00101: 1.1589232 1.1612348 1.1612461 1.1731126 1.1770537 :EIG00106: 1.1800264 1.1880767 1.2070654 1.2072404 1.2368847 :EIG00111: 1.2592016 1.2716691 1.3117235 1.3765270 1.3765333 :EIG00116: 1.4439338 1.4454789 1.4810207 1.4992888 1.5047753 :EIG00121: 1.5085872 1.5297068 1.5413155 1.5597557 1.5599523 :EIG00126: 1.5622911 1.5992642 1.6127597 1.6330221 1.6385852 :EIG00131: 1.7225397 1.7297175 1.7593945 1.7949128 1.8678928 :EIG00136: 1.8789353 1.9226188 1.9343056 1.9357609 1.9968850 :EIG00141: 1.9969691 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.385967 0.415995 2.00000000 :BAN00061: 61 0.398881 0.431187 2.00000000 :BAN00062: 62 0.413847 0.434041 2.00000000 :BAN00063: 63 0.415393 0.448031 2.00000000 :BAN00064: 64 0.416773 0.453188 2.00000000 :BAN00065: 65 0.424358 0.468557 2.00000000 :BAN00066: 66 0.425821 0.470932 2.00000000 :BAN00067: 67 0.435827 0.478781 2.00000000 :BAN00068: 68 0.436607 0.494578 1.93482456 :BAN00069: 69 0.476906 0.568499 0.06312345 :BAN00070: 70 0.482286 0.573447 0.00204418 :BAN00071: 71 0.507122 0.597625 0.00000000 :BAN00072: 72 0.513214 0.603832 0.00000000 :BAN00073: 73 0.534518 0.630961 0.00000000 :BAN00074: 74 0.544601 0.633301 0.00000000 :BAN00075: 75 0.583959 0.692977 0.00000000 Energy to separate low and high energystates: 0.10418 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48307 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.298941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4321 5.4360 0.0265 2.1524 2.1559 2.1237 1.1652 1.0760 1.0686 1.1141 1.0122 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2996 6.0621 -3.3415 0.0759 -0.2831 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2516 0.3700 0.2870 5.3601 0.4217 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ001: -0.86452 0.31188 0.55265 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9087 0.0264 2.1551 2.1514 2.1214 1.4077 1.2550 1.4794 1.3629 1.4037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2996 6.0619 -3.3390 0.0754 -0.2833 0.0062 -0.5010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2536 0.3659 0.2876 6.8333 0.4016 0.0202 0.3274 VXX VYY VZZ UP TO R :VZZ002: -0.63521 -0.93612 1.57133 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.592510.0176 0.0103 0.5312 0.5297 0.5316 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1184 -0.2604 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2843 1.5750 0.2884 0.0580 0.3924 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33400 2.23410 0.42068 -0.08667 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063045 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2079 0.0244 1.6555 1.6432 1.6433 0.0447 0.0417 0.0473 0.0466 0.0277 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7507 -0.3992 0.0053 -0.2769 0.0009 -0.2778 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2789 0.1912 0.2834 0.2026 0.3424 0.0235 0.3932 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83681 -0.69710 4.43083 4.40599 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.022137922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.140418640 Ry :2S 001: 2S -59.080615674 Ry :2PP001: 2P* -50.881876199 Ry :2P 001: 2P -49.966736075 Ry :3S 001: 3S -5.844666246 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137764311 Ry :2S 002: 2S -59.077713662 Ry :2PP002: 2P* -50.879002064 Ry :2P 002: 2P -49.963859660 Ry :3S 002: 3S -5.842017327 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.653 393.648 -2.043 0.000 :1S 003: 1S -858.596883913 Ry :2S 003: 2S -108.076630700 Ry :2PP003: 2P* -96.557106416 Ry :2P 003: 2P -93.875342109 Ry :3S 003: 3S -12.950691286 Ry :3PP003: 3P* -9.080285357 Ry :3P 003: 3P -8.710293225 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446686843 Ry :2S 004: 2S -430.952845632 Ry :2PP004: 2P* -406.070790984 Ry :2P 004: 2P -378.049560611 Ry :3S 004: 3S -90.137730863 Ry :3PP004: 3P* -79.675287139 Ry :3P 004: 3P -74.261823829 Ry :3DD004: 3D* -55.838681161 Ry :3D 004: 3D -54.683385858 Ry :4S 004: 4S -16.850227481 Ry :4PP004: 4P* -13.046733255 Ry :4P 004: 4P -11.909259284 Ry :4DD004: 4D* -5.687992228 Ry :4D 004: 4D -5.494897255 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.114304 0.000000 14798.379802 14804.494106 :RTO002: 2 6.104084 0.000000 14798.372983 14804.477066 :RTO003: 3 40.464764 0.000000 34820.804119 34861.268883 :RTO004: 4 272.504237 0.000000 320142.184167 320414.688404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4731554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8153534 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0600019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.08820 0.99975 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3800839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8165341 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0609602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008000 :DIS : CHARGE DISTANCE ( 0.0049342 for atom 1 spin 1) 0.0023321 :BIG check (qbig,qrms,qtot) 0.164D-02 0.203D-02 0.233D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48711 DISTAN 0.533D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.277D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.403D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Bounds 0.101D+00 0.200D+00 0.465D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.029 RED 0.993 PRED 0.002 NEXT 0.215 :INFO : DMIXM and Projections 0.101D+00 0.215D+00 :DIRP : |BROYD|= 0.836D-02 |PRATT|= 0.173D-02 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.269D-01 |PRATT|= 0.717D-02 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3865619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0584797 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8157667 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0602622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94679345 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.641 -67.629 1.276 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.276 0.000 -67.629 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.276000000 0.000000000 -67.629000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51202E+00 :EFG001: EFG = 0.94880 *10**21 V / m**2 V20 TOT/SRF= 0.82168 -0.02745 V22 TOT/SRF= -0.31895 -0.00123 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79335 0.00000 0.00000 -0.79335 0.00000 0.00000 0.00000 -0.15545 0.00000 0.00000 -0.15545 0.00000 0.00000 0.00000 0.94880 0.00000 0.00000 0.94880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67232 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51263E+00 :EFG002: EFG = 0.84986 *10**21 V / m**2 V20 TOT/SRF= 0.73600 -0.02763 V22 TOT/SRF= -0.21509 -0.00067 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.64002 0.00000 0.00000 -0.64002 0.00000 0.00000 0.00000 -0.20984 0.00000 0.00000 -0.20984 0.00000 0.00000 0.00000 0.84986 0.00000 0.00000 0.84986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.50618 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29319E+00 :EFG003: EFG = 0.38797 *10**21 V / m**2 V20 TOT/SRF= -0.01089 0.00209 V22 TOT/SRF= -0.38167 -0.00620 V22M TOT/SRF= -0.00334 -0.00028 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37539 -0.00334 0.00000 -0.37540 0.00000 0.00000 -0.00334 0.38796 0.00000 0.00000 0.38797 0.00000 0.00000 0.00000 -0.01257 0.00000 0.00000 -0.01257 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0044 0.0000 0.0044 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.93520 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17246E+00 :EFG004: EFG = -8.93594 *10**21 V / m**2 V20 TOT/SRF= 3.85223 0.02145 V22 TOT/SRF= -6.71185 -0.03683 V22M TOT/SRF= -0.00892 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.93594 -0.00892 0.00000 -8.93594 0.00000 0.00000 -0.00892 4.48776 0.00000 0.00000 4.48777 0.00000 0.00000 0.00000 4.44817 0.00000 0.00000 4.44817 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.815 -461.802 3.477 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750178E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752287E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435282E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435282E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2105972E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2105972E-04 :DEN : DENSITY INTEGRALS = -24452.43636873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35557 -0.35557 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60213 -0.60213 :VZERO:v0,v0c,v0x -1.13288 -0.35557 -0.77730 v5,v5c,v5x -1.13288 -0.35557 -0.77730 :VZERY:v0,v0c,v0x -1.41103 -0.60213 -0.80889 v5,v5c,v5x -1.41103 -0.60213 -0.80889 :VZERX:v0,v0c,v0x -0.46382 0.19260 -0.65643 v5,v5c,v5x -0.46382 0.19260 -0.65643 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856417 -3.3833443 -3.3832528 -3.3827160 -3.3799183 :EIG00006: -3.3775549 -3.3772715 -3.3767853 -3.3746142 -3.3740482 :EIG00011: -3.3720997 -3.3715439 -2.0354238 -2.0354020 -2.0352324 :EIG00016: -2.0352067 -2.0352003 -2.0351978 -2.0351356 -2.0351165 :EIG00021: -2.0351076 -2.0351015 -2.0348980 -2.0348953 -2.0343935 :EIG00026: -2.0343693 -2.0342857 -2.0341538 -2.0341308 -2.0340565 :EIG00031: -2.0339924 -2.0339845 -1.4891530 -1.4795961 -0.4320994 :EIG00036: -0.4315250 -0.4264825 -0.3869249 -0.3813050 -0.3812783 :EIG00041: -0.3418777 -0.2418045 -0.2244253 -0.2045396 0.1543996 :EIG00046: 0.1706949 0.1810051 0.2735977 0.2857764 0.2868374 :EIG00051: 0.2946808 0.2981254 0.3246828 0.3379017 0.3539092 :EIG00056: 0.3541318 0.3696300 0.3705448 0.3829404 0.3874970 :EIG00061: 0.4282790 0.4306568 0.4333603 0.4397464 0.4523376 :EIG00066: 0.4539719 0.4715751 0.4724349 0.4914842 0.4923310 :EIG00071: 0.5135787 0.5353256 0.5448784 0.5869059 0.6931421 :EIG00076: 0.6994592 0.7001914 0.7528805 0.7658791 0.8219781 :EIG00081: 0.8270505 0.8529183 0.8782842 0.9330899 0.9332721 :EIG00086: 0.9360254 0.9392750 0.9504976 0.9715112 0.9797747 :EIG00091: 1.0262186 1.0986091 1.0986797 1.1015042 1.1042411 :EIG00096: 1.1232538 1.1326073 1.1529163 1.1537554 1.1555337 :EIG00101: 1.1589602 1.1612773 1.1612897 1.1732159 1.1770572 :EIG00106: 1.1800185 1.1880924 1.2072354 1.2074345 1.2369416 :EIG00111: 1.2593766 1.2718232 1.3118580 1.3766551 1.3766634 :EIG00116: 1.4440882 1.4456522 1.4812041 1.4995238 1.5049330 :EIG00121: 1.5087545 1.5298969 1.5414834 1.5598973 1.5601235 :EIG00126: 1.5625311 1.5994885 1.6129193 1.6332377 1.6388165 :EIG00131: 1.7227227 1.7299127 1.7596045 1.7951150 1.8681026 :EIG00136: 1.8791410 1.9227645 1.9344824 1.9359864 1.9970981 :EIG00141: 1.9971937 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386240 0.416379 2.00000000 :BAN00061: 61 0.399110 0.431549 2.00000000 :BAN00062: 62 0.414104 0.434347 2.00000000 :BAN00063: 63 0.415693 0.448391 2.00000000 :BAN00064: 64 0.416986 0.453656 2.00000000 :BAN00065: 65 0.424690 0.468784 2.00000000 :BAN00066: 66 0.426165 0.471272 2.00000000 :BAN00067: 67 0.436152 0.479078 2.00000000 :BAN00068: 68 0.436912 0.494868 1.93455938 :BAN00069: 69 0.477118 0.568714 0.06341768 :BAN00070: 70 0.482644 0.573659 0.00202294 :BAN00071: 71 0.507357 0.597845 0.00000000 :BAN00072: 72 0.513556 0.604047 0.00000000 :BAN00073: 73 0.534816 0.631195 0.00000000 :BAN00074: 74 0.544956 0.633525 0.00000000 :BAN00075: 75 0.584242 0.693142 0.00000000 Energy to separate low and high energystates: 0.10440 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48336 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4320 5.4295 0.0265 2.1524 2.1559 2.1237 1.1639 1.0750 1.0678 1.1119 1.0109 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3410 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3699 0.2873 5.3537 0.4221 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.82267 0.23609 0.58658 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4280 6.9119 0.0264 2.1551 2.1514 2.1214 1.4077 1.2560 1.4808 1.3628 1.4046 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0755 -0.2831 0.0062 -0.5008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8365 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.65518 -0.98539 1.64057 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2887 0.0580 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33428 2.24770 0.42278 -0.08849 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063584 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2083 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3992 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2030 0.3428 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83322 -0.70174 4.42965 4.40357 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000510470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139934923 Ry :2S 001: 2S -59.080091279 Ry :2PP001: 2P* -50.881357662 Ry :2P 001: 2P -49.966217102 Ry :3S 001: 3S -5.844122008 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137358549 Ry :2S 002: 2S -59.077429369 Ry :2PP002: 2P* -50.878700514 Ry :2P 002: 2P -49.963559675 Ry :3S 002: 3S -5.841867182 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 394.085 394.078 -2.371 0.000 :1S 003: 1S -858.597019778 Ry :2S 003: 2S -108.076747967 Ry :2PP003: 2P* -96.557227571 Ry :2P 003: 2P -93.875462767 Ry :3S 003: 3S -12.950737965 Ry :3PP003: 3P* -9.080330572 Ry :3P 003: 3P -8.710336522 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446442586 Ry :2S 004: 2S -430.952663270 Ry :2PP004: 2P* -406.070594761 Ry :2P 004: 2P -378.049369054 Ry :3S 004: 3S -90.137669503 Ry :3PP004: 3P* -79.675219794 Ry :3P 004: 3P -74.261762158 Ry :3DD004: 3D* -55.838603227 Ry :3D 004: 3D -54.683309968 Ry :4S 004: 4S -16.850261456 Ry :4PP004: 4P* -13.046768589 Ry :4P 004: 4P -11.909297461 Ry :4DD004: 4D* -5.688032589 Ry :4D 004: 4D -5.494938222 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.112653 0.000000 14798.379696 14804.492349 :RTO002: 2 6.104236 0.000000 14798.369480 14804.473716 :RTO003: 3 40.468072 0.000000 34820.806445 34861.274517 :RTO004: 4 272.516202 0.000000 320142.167958 320414.684160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4761164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567138 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158660 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09162 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3865619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0584797 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8157667 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0602622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005355 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002611 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003175 :DIS : CHARGE DISTANCE ( 0.0014769 for atom 1 spin 1) 0.0005704 :BIG check (qbig,qrms,qtot) 0.492D-03 0.520D-03 0.570D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48549 DISTAN 0.319D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.668D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.373D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Bounds 0.200D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 0.271 PRED 0.215 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.946D-03 |PRATT|= 0.960D-03 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.196D-02 |PRATT|= 0.193D-02 ANGLE= 12.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3864336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0585101 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8157698 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0602746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94624764 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.733 -67.724 1.106 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.106 0.000 -67.724 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.106000000 0.000000000 -67.724000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51201E+00 :EFG001: EFG = 0.94524 *10**21 V / m**2 V20 TOT/SRF= 0.81860 -0.02746 V22 TOT/SRF= -0.31421 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78683 0.00000 0.00000 -0.78683 0.00000 0.00000 0.00000 -0.15841 0.00000 0.00000 -0.15841 0.00000 0.00000 0.00000 0.94524 0.00000 0.00000 0.94524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.66483 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51264E+00 :EFG002: EFG = 0.85660 *10**21 V / m**2 V20 TOT/SRF= 0.74183 -0.02763 V22 TOT/SRF= -0.21518 -0.00065 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.64347 0.00000 0.00000 -0.64347 0.00000 0.00000 0.00000 -0.21312 0.00000 0.00000 -0.21312 0.00000 0.00000 0.00000 0.85660 0.00000 0.00000 0.85660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.50240 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29319E+00 :EFG003: EFG = 0.39195 *10**21 V / m**2 V20 TOT/SRF= -0.01568 0.00209 V22 TOT/SRF= -0.38288 -0.00620 V22M TOT/SRF= -0.00423 -0.00030 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37383 -0.00423 0.00000 -0.37385 0.00000 0.00000 -0.00423 0.39193 0.00000 0.00000 0.39195 0.00000 0.00000 0.00000 -0.01810 0.00000 0.00000 -0.01810 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0055 0.0000 0.0055 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.90764 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17246E+00 :EFG004: EFG = -8.92878 *10**21 V / m**2 V20 TOT/SRF= 3.85082 0.02145 V22 TOT/SRF= -6.70550 -0.03682 V22M TOT/SRF= -0.00732 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.92877 -0.00732 0.00000 -8.92878 0.00000 0.00000 -0.00732 4.48223 0.00000 0.00000 4.48223 0.00000 0.00000 0.00000 4.44655 0.00000 0.00000 4.44655 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00400 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.664 -461.650 3.576 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434868E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106149E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106149E-04 :DEN : DENSITY INTEGRALS = -24452.44064517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35557 -0.35557 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60214 -0.60214 :VZERO:v0,v0c,v0x -1.13287 -0.35557 -0.77731 v5,v5c,v5x -1.13287 -0.35557 -0.77731 :VZERY:v0,v0c,v0x -1.41103 -0.60214 -0.80890 v5,v5c,v5x -1.41103 -0.60214 -0.80890 :VZERX:v0,v0c,v0x -0.46382 0.19261 -0.65643 v5,v5c,v5x -0.46382 0.19261 -0.65643 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855852 -3.3833195 -3.3832418 -3.3826911 -3.3798610 :EIG00006: -3.3775442 -3.3772552 -3.3767691 -3.3745590 -3.3739928 :EIG00011: -3.3721108 -3.3715552 -2.0354176 -2.0353949 -2.0352262 :EIG00016: -2.0352005 -2.0351941 -2.0351906 -2.0351287 -2.0351092 :EIG00021: -2.0351005 -2.0350944 -2.0348909 -2.0348882 -2.0343866 :EIG00026: -2.0343626 -2.0342791 -2.0341471 -2.0341237 -2.0340498 :EIG00031: -2.0339855 -2.0339775 -1.4891509 -1.4795939 -0.4320969 :EIG00036: -0.4315229 -0.4264829 -0.3869249 -0.3813022 -0.3812760 :EIG00041: -0.3418794 -0.2418064 -0.2244271 -0.2045410 0.1544019 :EIG00046: 0.1706956 0.1810079 0.2736059 0.2857873 0.2868446 :EIG00051: 0.2946805 0.2981274 0.3247022 0.3379078 0.3539150 :EIG00056: 0.3541363 0.3696381 0.3705653 0.3829526 0.3875114 :EIG00061: 0.4282912 0.4306553 0.4333761 0.4397620 0.4523594 :EIG00066: 0.4539869 0.4715955 0.4724463 0.4914969 0.4923411 :EIG00071: 0.5136053 0.5353409 0.5449032 0.5869065 0.6931440 :EIG00076: 0.6994668 0.7001971 0.7528794 0.7658835 0.8219797 :EIG00081: 0.8270544 0.8529222 0.8782910 0.9330910 0.9332723 :EIG00086: 0.9360253 0.9392761 0.9504992 0.9715121 0.9797796 :EIG00091: 1.0262188 1.0986113 1.0986820 1.1015067 1.1042419 :EIG00096: 1.1232556 1.1326086 1.1529184 1.1537573 1.1555359 :EIG00101: 1.1589605 1.1612784 1.1612910 1.1732170 1.1770585 :EIG00106: 1.1800205 1.1880936 1.2072365 1.2074341 1.2369430 :EIG00111: 1.2593767 1.2718232 1.3118584 1.3766560 1.3766639 :EIG00116: 1.4440879 1.4456521 1.4812030 1.4995236 1.5049333 :EIG00121: 1.5087549 1.5298975 1.5414826 1.5598994 1.5601254 :EIG00126: 1.5625374 1.5994886 1.6129200 1.6332393 1.6388151 :EIG00131: 1.7227223 1.7299146 1.7596067 1.7951150 1.8681015 :EIG00136: 1.8791400 1.9227659 1.9344803 1.9359860 1.9970990 :EIG00141: 1.9971946 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386252 0.416402 2.00000000 :BAN00061: 61 0.399125 0.431564 2.00000000 :BAN00062: 62 0.414103 0.434358 2.00000000 :BAN00063: 63 0.415709 0.448407 2.00000000 :BAN00064: 64 0.417002 0.453671 2.00000000 :BAN00065: 65 0.424705 0.468798 2.00000000 :BAN00066: 66 0.426180 0.471297 2.00000000 :BAN00067: 67 0.436166 0.479095 2.00000000 :BAN00068: 68 0.436922 0.494878 1.93455926 :BAN00069: 69 0.477131 0.568724 0.06341220 :BAN00070: 70 0.482653 0.573666 0.00202854 :BAN00071: 71 0.507369 0.597854 0.00000000 :BAN00072: 72 0.513583 0.604055 0.00000000 :BAN00073: 73 0.534841 0.631203 0.00000000 :BAN00074: 74 0.544972 0.633534 0.00000000 :BAN00075: 75 0.584257 0.693144 0.00000000 Energy to separate low and high energystates: 0.10440 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48337 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57611 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.291627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4320 5.4288 0.0265 2.1524 2.1559 2.1237 1.1637 1.0749 1.0677 1.1118 1.0106 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2873 5.3530 0.4221 0.0203 0.3288 VXX VYY VZZ UP TO R :VZZ001: -0.82964 0.23941 0.59023 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4280 6.9123 0.0264 2.1551 2.1514 2.1214 1.4078 1.2561 1.4808 1.3629 1.4047 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0755 -0.2831 0.0062 -0.5008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3661 0.2879 6.8368 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.65396 -0.98224 1.63620 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817813 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2887 0.0580 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33442 2.24949 0.42297 -0.08855 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063613 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2083 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3992 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2793 0.1912 0.2836 0.2030 0.3428 0.0235 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83251 -0.70237 4.42925 4.40326 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.999110939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139736986 Ry :2S 001: 2S -59.079946203 Ry :2PP001: 2P* -50.881204509 Ry :2P 001: 2P -49.966064655 Ry :3S 001: 3S -5.844068866 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137388191 Ry :2S 002: 2S -59.077444163 Ry :2PP002: 2P* -50.878717383 Ry :2P 002: 2P -49.963576358 Ry :3S 002: 3S -5.841866133 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.978 393.971 -2.419 0.000 :1S 003: 1S -858.596993558 Ry :2S 003: 2S -108.076724449 Ry :2PP003: 2P* -96.557203316 Ry :2P 003: 2P -93.875438609 Ry :3S 003: 3S -12.950730387 Ry :3PP003: 3P* -9.080323114 Ry :3P 003: 3P -8.710329392 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446481876 Ry :2S 004: 2S -430.952694836 Ry :2PP004: 2P* -406.070628108 Ry :2P 004: 2P -378.049401804 Ry :3S 004: 3S -90.137684938 Ry :3PP004: 3P* -79.675236024 Ry :3P 004: 3P -74.261777626 Ry :3DD004: 3D* -55.838620899 Ry :3D 004: 3D -54.683327366 Ry :4S 004: 4S -16.850263329 Ry :4PP004: 4P* -13.046770168 Ry :4P 004: 4P -11.909298539 Ry :4DD004: 4D* -5.688032955 Ry :4D 004: 4D -5.494938449 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.112755 0.000000 14798.377557 14804.490312 :RTO002: 2 6.104198 0.000000 14798.369917 14804.474115 :RTO003: 3 40.468176 0.000000 34820.805995 34861.274170 :RTO004: 4 272.516311 0.000000 320142.170206 320414.686517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4765616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592227 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159148 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0605243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09195 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3864336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0585101 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8157698 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0602746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005982 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002533 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002985 :DIS : CHARGE DISTANCE ( 0.0012721 for atom 1 spin 1) 0.0005351 :BIG check (qbig,qrms,qtot) 0.424D-03 0.468D-03 0.535D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.48670 DISTAN 0.281D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.346D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Bounds 0.123D+00 0.200D+00 0.146D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.462 RED 0.820 PRED 0.991 NEXT 0.685 :INFO : DMIXM and Projections 0.123D+00 0.685D+00 :DIRP : |BROYD|= 0.295D-02 |PRATT|= 0.956D-03 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.728D-02 |PRATT|= 0.190D-02 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3846839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159487 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94617684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.689 -67.679 1.157 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.157 0.000 -67.679 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.157000000 0.000000000 -67.679000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51191E+00 :EFG001: EFG = 0.93327 *10**21 V / m**2 V20 TOT/SRF= 0.80823 -0.02751 V22 TOT/SRF= -0.29120 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75783 0.00000 0.00000 -0.75783 0.00000 0.00000 0.00000 -0.17544 0.00000 0.00000 -0.17544 0.00000 0.00000 0.00000 0.93327 0.00000 0.00000 0.93327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62404 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51262E+00 :EFG002: EFG = 0.88931 *10**21 V / m**2 V20 TOT/SRF= 0.77016 -0.02757 V22 TOT/SRF= -0.21199 -0.00059 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65664 0.00000 0.00000 -0.65664 0.00000 0.00000 0.00000 -0.23266 0.00000 0.00000 -0.23266 0.00000 0.00000 0.00000 0.88931 0.00000 0.00000 0.88931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47676 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29314E+00 :EFG003: EFG = 0.40125 *10**21 V / m**2 V20 TOT/SRF= -0.02454 0.00211 V22 TOT/SRF= -0.38706 -0.00619 V22M TOT/SRF= -0.00348 -0.00035 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37290 -0.00348 0.00000 -0.37291 0.00000 0.00000 -0.00348 0.40123 0.00000 0.00000 0.40125 0.00000 0.00000 0.00000 -0.02833 0.00000 0.00000 -0.02833 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0045 0.0000 0.0045 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.85877 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17243E+00 :EFG004: EFG = -8.89315 *10**21 V / m**2 V20 TOT/SRF= 3.84385 0.02141 V22 TOT/SRF= -6.67391 -0.03677 V22M TOT/SRF= -0.00045 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.89315 -0.00045 0.00000 -8.89315 0.00000 0.00000 -0.00045 4.45466 0.00000 0.00000 4.45466 0.00000 0.00000 0.00000 4.43849 0.00000 0.00000 4.43849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.140 -461.124 3.793 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753533E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433841E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433841E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2104995E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2104995E-04 :DEN : DENSITY INTEGRALS = -24452.43680271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35552 -0.35552 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60210 -0.60210 :VZERO:v0,v0c,v0x -1.13283 -0.35552 -0.77730 v5,v5c,v5x -1.13283 -0.35552 -0.77730 :VZERY:v0,v0c,v0x -1.41098 -0.60210 -0.80888 v5,v5c,v5x -1.41098 -0.60210 -0.80888 :VZERX:v0,v0c,v0x -0.46383 0.19261 -0.65644 v5,v5c,v5x -0.46383 0.19261 -0.65644 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3850 E(BOTTOM)= -3.420 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856172 -3.3834082 -3.3831966 -3.3827802 -3.3798904 :EIG00006: -3.3774984 -3.3772962 -3.3768094 -3.3746239 -3.3740574 :EIG00011: -3.3721913 -3.3716358 -2.0353992 -2.0353774 -2.0352077 :EIG00016: -2.0351820 -2.0351757 -2.0351722 -2.0351110 -2.0350910 :EIG00021: -2.0350830 -2.0350768 -2.0348724 -2.0348697 -2.0343680 :EIG00026: -2.0343440 -2.0342605 -2.0341285 -2.0341061 -2.0340322 :EIG00031: -2.0339679 -2.0339599 -1.4891429 -1.4795855 -0.4320929 :EIG00036: -0.4315214 -0.4264993 -0.3869356 -0.3812948 -0.3812717 :EIG00041: -0.3419228 -0.2418451 -0.2244665 -0.2045745 0.1543544 :EIG00046: 0.1706501 0.1809531 0.2735699 0.2857503 0.2867697 :EIG00051: 0.2946418 0.2980829 0.3246569 0.3378731 0.3538694 :EIG00056: 0.3540806 0.3695618 0.3705252 0.3828787 0.3874724 :EIG00061: 0.4282336 0.4306119 0.4333123 0.4397297 0.4523278 :EIG00066: 0.4538979 0.4715767 0.4724149 0.4914584 0.4922692 :EIG00071: 0.5135650 0.5352750 0.5448749 0.5868814 0.6931067 :EIG00076: 0.6994361 0.7001414 0.7528373 0.7658351 0.8219481 :EIG00081: 0.8270231 0.8528698 0.8782513 0.9330641 0.9332403 :EIG00086: 0.9360007 0.9392385 0.9504903 0.9714839 0.9797409 :EIG00091: 1.0262001 1.0986107 1.0986797 1.1015064 1.1041922 :EIG00096: 1.1232509 1.1326088 1.1529262 1.1537452 1.1555437 :EIG00101: 1.1589557 1.1612741 1.1612870 1.1731983 1.1770641 :EIG00106: 1.1800306 1.1880955 1.2071992 1.2073890 1.2369352 :EIG00111: 1.2593369 1.2717876 1.3118292 1.3766297 1.3766360 :EIG00116: 1.4440536 1.4456121 1.4811595 1.4994697 1.5048986 :EIG00121: 1.5087176 1.5298551 1.5414448 1.5598717 1.5600914 :EIG00126: 1.5624929 1.5994382 1.6128864 1.6331926 1.6387587 :EIG00131: 1.7226818 1.7298749 1.7595640 1.7950683 1.8680531 :EIG00136: 1.8790908 1.9227352 1.9344368 1.9359340 1.9970525 :EIG00141: 1.9971464 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386205 0.416338 2.00000000 :BAN00061: 61 0.399091 0.431503 2.00000000 :BAN00062: 62 0.414061 0.434304 2.00000000 :BAN00063: 63 0.415657 0.448345 2.00000000 :BAN00064: 64 0.416982 0.453582 2.00000000 :BAN00065: 65 0.424648 0.468760 2.00000000 :BAN00066: 66 0.426120 0.471230 2.00000000 :BAN00067: 67 0.436110 0.479050 2.00000000 :BAN00068: 68 0.436872 0.494826 1.93462208 :BAN00069: 69 0.477096 0.568689 0.06331550 :BAN00070: 70 0.482583 0.573627 0.00204925 :BAN00071: 71 0.507331 0.597817 0.00000000 :BAN00072: 72 0.513542 0.604017 0.00000000 :BAN00073: 73 0.534814 0.631160 0.00000000 :BAN00074: 74 0.544909 0.633494 0.00000000 :BAN00075: 75 0.584217 0.693107 0.00000000 Energy to separate low and high energystates: 0.10435 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48332 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57605 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4300 0.0265 2.1524 2.1559 2.1237 1.1639 1.0751 1.0680 1.1123 1.0107 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3410 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2518 0.3700 0.2872 5.3542 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.85491 0.26125 0.59366 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.765952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9114 0.0264 2.1551 2.1514 2.1214 1.4078 1.2557 1.4804 1.3629 1.4045 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2878 6.8359 0.4019 0.0202 0.3276 VXX VYY VZZ UP TO R :VZZ002: -0.64469 -0.96800 1.61269 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817743 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3927 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33541 2.24702 0.42208 -0.08666 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063501 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7508 -0.3992 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3427 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83305 -0.70149 4.42912 4.40393 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.002079729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139535050 Ry :2S 001: 2S -59.079858032 Ry :2PP001: 2P* -50.881099359 Ry :2P 001: 2P -49.965960958 Ry :3S 001: 3S -5.844146117 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137535907 Ry :2S 002: 2S -59.077521389 Ry :2PP002: 2P* -50.878804402 Ry :2P 002: 2P -49.963662497 Ry :3S 002: 3S -5.841874812 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.590 393.582 -2.464 0.000 :1S 003: 1S -858.596919111 Ry :2S 003: 2S -108.076656955 Ry :2PP003: 2P* -96.557133885 Ry :2P 003: 2P -93.875369430 Ry :3S 003: 3S -12.950708337 Ry :3PP003: 3P* -9.080301618 Ry :3P 003: 3P -8.710308986 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446639694 Ry :2S 004: 2S -430.952818391 Ry :2PP004: 2P* -406.070759482 Ry :2P 004: 2P -378.049530551 Ry :3S 004: 3S -90.137738438 Ry :3PP004: 3P* -79.675292983 Ry :3P 004: 3P -74.261831276 Ry :3DD004: 3D* -55.838684086 Ry :3D 004: 3D -54.683389362 Ry :4S 004: 4S -16.850258695 Ry :4PP004: 4P* -13.046764406 Ry :4P 004: 4P -11.909290757 Ry :4DD004: 4D* -5.688022678 Ry :4D 004: 4D -5.494927653 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113433 0.000000 14798.373846 14804.487279 :RTO002: 2 6.103967 0.000000 14798.371801 14804.475768 :RTO003: 3 40.467644 0.000000 34820.804670 34861.272314 :RTO004: 4 272.513426 0.000000 320142.179878 320414.693305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4763789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0580024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158637 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604212 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09123 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3846839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159487 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006783 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000827 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001264 :DIS : CHARGE DISTANCE ( 0.0007852 for atom 1 spin 1) 0.0003511 :BIG check (qbig,qrms,qtot) 0.262D-03 0.333D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49029 DISTAN 0.226D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.462D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Bounds 0.145D+00 0.200D+00 0.155D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 3.262 RED 0.848 PRED 0.685 NEXT 0.643 :INFO : DMIXM and Projections 0.145D+00 0.643D+00 :DIRP : |BROYD|= 0.948D-03 |PRATT|= 0.853D-03 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.368D-02 |PRATT|= 0.187D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3855200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0586606 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158558 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0603810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94618638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.555 -67.542 1.329 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.329 0.000 -67.542 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.329000000 0.000000000 -67.542000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51195E+00 :EFG001: EFG = 0.93462 *10**21 V / m**2 V20 TOT/SRF= 0.80940 -0.02751 V22 TOT/SRF= -0.29788 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76519 0.00000 0.00000 -0.76519 0.00000 0.00000 0.00000 -0.16943 0.00000 0.00000 -0.16943 0.00000 0.00000 0.00000 0.93462 0.00000 0.00000 0.93462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63744 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51263E+00 :EFG002: EFG = 0.88002 *10**21 V / m**2 V20 TOT/SRF= 0.76212 -0.02760 V22 TOT/SRF= -0.21418 -0.00062 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65419 0.00000 0.00000 -0.65419 0.00000 0.00000 0.00000 -0.22583 0.00000 0.00000 -0.22583 0.00000 0.00000 0.00000 0.88002 0.00000 0.00000 0.88002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.48676 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.40268 *10**21 V / m**2 V20 TOT/SRF= -0.02776 0.00208 V22 TOT/SRF= -0.38662 -0.00619 V22M TOT/SRF= -0.00545 -0.00034 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37059 -0.00545 0.00000 -0.37063 0.00000 0.00000 -0.00545 0.40265 0.00000 0.00000 0.40268 0.00000 0.00000 0.00000 -0.03205 0.00000 0.00000 -0.03205 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0070 0.0000 0.0070 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.84080 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17246E+00 :EFG004: EFG = -8.90139 *10**21 V / m**2 V20 TOT/SRF= 3.84573 0.02142 V22 TOT/SRF= -6.68105 -0.03678 V22M TOT/SRF= -0.00159 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.90139 -0.00159 0.00000 -8.90139 0.00000 0.00000 -0.00159 4.46072 0.00000 0.00000 4.46072 0.00000 0.00000 0.00000 4.44067 0.00000 0.00000 4.44067 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.243 -461.228 3.682 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433871E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2105931E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2105931E-04 :DEN : DENSITY INTEGRALS = -24452.43561427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35556 -0.35556 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60213 -0.60213 :VZERO:v0,v0c,v0x -1.13288 -0.35556 -0.77732 v5,v5c,v5x -1.13288 -0.35556 -0.77732 :VZERY:v0,v0c,v0x -1.41102 -0.60213 -0.80889 v5,v5c,v5x -1.41102 -0.60213 -0.80889 :VZERX:v0,v0c,v0x -0.46383 0.19261 -0.65644 v5,v5c,v5x -0.46383 0.19261 -0.65644 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856204 -3.3833992 -3.3832396 -3.3827712 -3.3798964 :EIG00006: -3.3775419 -3.3773057 -3.3768193 -3.3746084 -3.3740422 :EIG00011: -3.3721904 -3.3716349 -2.0354031 -2.0353790 -2.0352116 :EIG00016: -2.0351859 -2.0351795 -2.0351741 -2.0351129 -2.0350927 :EIG00021: -2.0350846 -2.0350785 -2.0348744 -2.0348717 -2.0343704 :EIG00026: -2.0343468 -2.0342637 -2.0341316 -2.0341078 -2.0340347 :EIG00031: -2.0339699 -2.0339617 -1.4891341 -1.4795769 -0.4320815 :EIG00036: -0.4315094 -0.4264831 -0.3869211 -0.3812847 -0.3812608 :EIG00041: -0.3419017 -0.2418260 -0.2244477 -0.2045574 0.1543754 :EIG00046: 0.1706707 0.1809772 0.2735753 0.2857570 0.2867943 :EIG00051: 0.2946615 0.2981040 0.3246647 0.3378820 0.3538859 :EIG00056: 0.3541007 0.3695851 0.3705350 0.3828951 0.3874761 :EIG00061: 0.4282495 0.4306311 0.4333269 0.4397273 0.4523225 :EIG00066: 0.4539180 0.4715609 0.4724171 0.4914638 0.4922892 :EIG00071: 0.5135664 0.5352843 0.5448773 0.5869040 0.6931214 :EIG00076: 0.6994445 0.7001625 0.7528607 0.7658564 0.8219673 :EIG00081: 0.8270414 0.8528932 0.8782626 0.9330829 0.9332614 :EIG00086: 0.9360189 0.9392603 0.9505064 0.9715038 0.9797564 :EIG00091: 1.0262187 1.0986217 1.0986919 1.1015200 1.1042199 :EIG00096: 1.1232631 1.1326205 1.1529353 1.1537589 1.1555528 :EIG00101: 1.1589679 1.1612860 1.1612991 1.1732155 1.1770733 :EIG00106: 1.1800390 1.1881056 1.2072190 1.2074118 1.2369480 :EIG00111: 1.2593590 1.2718063 1.3118481 1.3766474 1.3766538 :EIG00116: 1.4440754 1.4456322 1.4811825 1.4994964 1.5049188 :EIG00121: 1.5087383 1.5298764 1.5414684 1.5598894 1.5601130 :EIG00126: 1.5625128 1.5994640 1.6129082 1.6332151 1.6387840 :EIG00131: 1.7227064 1.7298979 1.7595877 1.7950913 1.8680792 :EIG00136: 1.8791146 1.9227535 1.9344607 1.9359605 1.9970767 :EIG00141: 1.9971722 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386214 0.416357 2.00000000 :BAN00061: 61 0.399092 0.431514 2.00000000 :BAN00062: 62 0.414061 0.434319 2.00000000 :BAN00063: 63 0.415660 0.448354 2.00000000 :BAN00064: 64 0.416974 0.453602 2.00000000 :BAN00065: 65 0.424657 0.468763 2.00000000 :BAN00066: 66 0.426130 0.471235 2.00000000 :BAN00067: 67 0.436120 0.479053 2.00000000 :BAN00068: 68 0.436880 0.494838 1.93458087 :BAN00069: 69 0.477099 0.568704 0.06337904 :BAN00070: 70 0.482603 0.573642 0.00204009 :BAN00071: 71 0.507337 0.597831 0.00000000 :BAN00072: 72 0.513544 0.604032 0.00000000 :BAN00073: 73 0.534816 0.631172 0.00000000 :BAN00074: 74 0.544917 0.633504 0.00000000 :BAN00075: 75 0.584228 0.693121 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48333 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57606 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4297 0.0265 2.1524 2.1559 2.1237 1.1639 1.0751 1.0680 1.1121 1.0107 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3410 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3539 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.84920 0.25234 0.59686 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9119 0.0264 2.1551 2.1514 2.1214 1.4078 1.2559 1.4806 1.3629 1.4046 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0755 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8365 0.4019 0.0202 0.3276 VXX VYY VZZ UP TO R :VZZ002: -0.64640 -0.97395 1.62035 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817736 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3927 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33505 2.24872 0.42194 -0.08690 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063504 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3427 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83308 -0.70200 4.42902 4.40406 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.001376571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139660665 Ry :2S 001: 2S -59.079928895 Ry :2PP001: 2P* -50.881178401 Ry :2P 001: 2P -49.966039287 Ry :3S 001: 3S -5.844133518 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137564534 Ry :2S 002: 2S -59.077554497 Ry :2PP002: 2P* -50.878837073 Ry :2P 002: 2P -49.963695209 Ry :3S 002: 3S -5.841899559 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.657 393.649 -2.432 0.000 :1S 003: 1S -858.596937511 Ry :2S 003: 2S -108.076671819 Ry :2PP003: 2P* -96.557149459 Ry :2P 003: 2P -93.875384913 Ry :3S 003: 3S -12.950712257 Ry :3PP003: 3P* -9.080305364 Ry :3P 003: 3P -8.710312429 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446608301 Ry :2S 004: 2S -430.952793297 Ry :2PP004: 2P* -406.070733001 Ry :2P 004: 2P -378.049504537 Ry :3S 004: 3S -90.137725153 Ry :3PP004: 3P* -79.675279114 Ry :3P 004: 3P -74.261817958 Ry :3DD004: 3D* -55.838669201 Ry :3D 004: 3D -54.683374675 Ry :4S 004: 4S -16.850254476 Ry :4PP004: 4P* -13.046760302 Ry :4P 004: 4P -11.909286910 Ry :4DD004: 4D* -5.688018996 Ry :4D 004: 4D -5.494924022 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113190 0.000000 14798.375787 14804.488977 :RTO002: 2 6.104066 0.000000 14798.371971 14804.476037 :RTO003: 3 40.467962 0.000000 34820.805026 34861.272988 :RTO004: 4 272.514137 0.000000 320142.178305 320414.692442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4759782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587955 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158489 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09165 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3855200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0586606 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158558 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0603810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002258 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000861 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001327 :DIS : CHARGE DISTANCE ( 0.0009325 for atom 1 spin 1) 0.0002927 :BIG check (qbig,qrms,qtot) 0.311D-03 0.309D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49066 DISTAN 0.192D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.407D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Bounds 0.166D+00 0.200D+00 0.353D+00 0.166D+00 :DIRM : MEMORY 8/8 RESCALE 3.101 RED 0.875 PRED 0.643 NEXT 0.283 :INFO : DMIXM and Projections 0.166D+00 0.283D+00 :DIRP : |BROYD|= 0.327D-02 |PRATT|= 0.787D-03 ANGLE= 2.1 DEGREES :DIRB : |BROYD|= 0.572D-02 |PRATT|= 0.185D-02 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3850264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587782 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158696 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94627869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.591 -67.579 1.250 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.250 0.000 -67.579 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.250000000 0.000000000 -67.579000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51195E+00 :EFG001: EFG = 0.92411 *10**21 V / m**2 V20 TOT/SRF= 0.80030 -0.02755 V22 TOT/SRF= -0.28602 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74807 0.00000 0.00000 -0.74807 0.00000 0.00000 0.00000 -0.17604 0.00000 0.00000 -0.17604 0.00000 0.00000 0.00000 0.92411 0.00000 0.00000 0.92411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61901 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51266E+00 :EFG002: EFG = 0.89761 *10**21 V / m**2 V20 TOT/SRF= 0.77735 -0.02759 V22 TOT/SRF= -0.21472 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66352 0.00000 0.00000 -0.66352 0.00000 0.00000 0.00000 -0.23409 0.00000 0.00000 -0.23409 0.00000 0.00000 0.00000 0.89761 0.00000 0.00000 0.89761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47842 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.41716 *10**21 V / m**2 V20 TOT/SRF= -0.04527 0.00204 V22 TOT/SRF= -0.39093 -0.00617 V22M TOT/SRF= -0.00858 -0.00037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36479 -0.00858 0.00000 -0.36488 0.00000 0.00000 -0.00858 0.41706 0.00000 0.00000 0.41716 0.00000 0.00000 0.00000 -0.05228 0.00000 0.00000 -0.05228 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0110 0.0000 0.0110 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.74938 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.87507 *10**21 V / m**2 V20 TOT/SRF= 3.84114 0.02141 V22 TOT/SRF= -6.65739 -0.03676 V22M TOT/SRF= 0.00436 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87507 0.00436 0.00000 -8.87507 0.00000 0.00000 0.00436 4.43971 0.00000 0.00000 4.43971 0.00000 0.00000 0.00000 4.43537 0.00000 0.00000 4.43537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.407 -460.392 3.674 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748507E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748507E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752608E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432651E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432651E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106611E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106611E-04 :DEN : DENSITY INTEGRALS = -24452.43869795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35554 -0.35554 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13288 -0.35554 -0.77734 v5,v5c,v5x -1.13288 -0.35554 -0.77734 :VZERY:v0,v0c,v0x -1.41104 -0.60215 -0.80890 v5,v5c,v5x -1.41104 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46383 0.19263 -0.65646 v5,v5c,v5x -0.46383 0.19263 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855333 -3.3833676 -3.3831946 -3.3827396 -3.3798085 :EIG00006: -3.3774972 -3.3772727 -3.3767862 -3.3745217 -3.3739551 :EIG00011: -3.3721979 -3.3716427 -2.0353962 -2.0353687 -2.0352047 :EIG00016: -2.0351790 -2.0351727 -2.0351633 -2.0351028 -2.0350816 :EIG00021: -2.0350742 -2.0350681 -2.0348635 -2.0348609 -2.0343603 :EIG00026: -2.0343377 -2.0342552 -2.0341229 -2.0340975 -2.0340260 :EIG00031: -2.0339603 -2.0339516 -1.4891347 -1.4795775 -0.4320809 :EIG00036: -0.4315104 -0.4264889 -0.3869271 -0.3812835 -0.3812614 :EIG00041: -0.3419016 -0.2418283 -0.2244489 -0.2045590 0.1543844 :EIG00046: 0.1706704 0.1809894 0.2735904 0.2857801 0.2868103 :EIG00051: 0.2946575 0.2981101 0.3247069 0.3378947 0.3539007 :EIG00056: 0.3541112 0.3696030 0.3705807 0.3829178 0.3875060 :EIG00061: 0.4282728 0.4306266 0.4333600 0.4397540 0.4523641 :EIG00066: 0.4539454 0.4715980 0.4724375 0.4914901 0.4923083 :EIG00071: 0.5136193 0.5353112 0.5449316 0.5869003 0.6931222 :EIG00076: 0.6994564 0.7001718 0.7528590 0.7658625 0.8219660 :EIG00081: 0.8270481 0.8529027 0.8782768 0.9330836 0.9332610 :EIG00086: 0.9360152 0.9392580 0.9505042 0.9715046 0.9797666 :EIG00091: 1.0262123 1.0986203 1.0986909 1.1015210 1.1042255 :EIG00096: 1.1232624 1.1326176 1.1529335 1.1537602 1.1555516 :EIG00101: 1.1589616 1.1612844 1.1612983 1.1732131 1.1770696 :EIG00106: 1.1800371 1.1881012 1.2072214 1.2074114 1.2369462 :EIG00111: 1.2593541 1.2718052 1.3118448 1.3766494 1.3766542 :EIG00116: 1.4440741 1.4456327 1.4811812 1.4994968 1.5049180 :EIG00121: 1.5087416 1.5298778 1.5414693 1.5598901 1.5601143 :EIG00126: 1.5625295 1.5994663 1.6129066 1.6332226 1.6387872 :EIG00131: 1.7227059 1.7299001 1.7595928 1.7950934 1.8680797 :EIG00136: 1.8791133 1.9227530 1.9344564 1.9359575 1.9970805 :EIG00141: 1.9971772 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386240 0.416394 2.00000000 :BAN00061: 61 0.399120 0.431546 2.00000000 :BAN00062: 62 0.414076 0.434341 2.00000000 :BAN00063: 63 0.415688 0.448384 2.00000000 :BAN00064: 64 0.417012 0.453629 2.00000000 :BAN00065: 65 0.424686 0.468786 2.00000000 :BAN00066: 66 0.426159 0.471263 2.00000000 :BAN00067: 67 0.436146 0.479087 2.00000000 :BAN00068: 68 0.436904 0.494858 1.93459610 :BAN00069: 69 0.477120 0.568719 0.06335207 :BAN00070: 70 0.482621 0.573652 0.00205184 :BAN00071: 71 0.507361 0.597847 0.00000000 :BAN00072: 72 0.513597 0.604044 0.00000000 :BAN00073: 73 0.534871 0.631186 0.00000000 :BAN00074: 74 0.544945 0.633520 0.00000000 :BAN00075: 75 0.584261 0.693122 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48336 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.291808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4289 0.0265 2.1524 2.1559 2.1237 1.1637 1.0750 1.0679 1.1121 1.0102 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3531 0.4221 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.86734 0.25900 0.60834 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9120 0.0264 2.1551 2.1514 2.1214 1.4079 1.2558 1.4806 1.3630 1.4047 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8366 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.64221 -0.96847 1.61068 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5299 0.5318 2.0048 2.0044 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2887 0.0580 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33587 2.25048 0.42177 -0.08590 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063562 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2083 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2030 0.3428 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83238 -0.70284 4.42838 4.40399 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.998901917 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139347175 Ry :2S 001: 2S -59.079706115 Ry :2PP001: 2P* -50.880941866 Ry :2P 001: 2P -49.965803931 Ry :3S 001: 3S -5.844059465 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137658682 Ry :2S 002: 2S -59.077587315 Ry :2PP002: 2P* -50.878878291 Ry :2P 002: 2P -49.963735677 Ry :3S 002: 3S -5.841877092 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.105 393.098 -2.400 0.000 :1S 003: 1S -858.596902251 Ry :2S 003: 2S -108.076635347 Ry :2PP003: 2P* -96.557112564 Ry :2P 003: 2P -93.875348076 Ry :3S 003: 3S -12.950701786 Ry :3PP003: 3P* -9.080295131 Ry :3P 003: 3P -8.710302830 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446752764 Ry :2S 004: 2S -430.952911998 Ry :2PP004: 2P* -406.070857703 Ry :2P 004: 2P -378.049627228 Ry :3S 004: 3S -90.137788615 Ry :3PP004: 3P* -79.675345301 Ry :3P 004: 3P -74.261881517 Ry :3DD004: 3D* -55.838740378 Ry :3D 004: 3D -54.683444908 Ry :4S 004: 4S -16.850270208 Ry :4PP004: 4P* -13.046774957 Ry :4P 004: 4P -11.909299762 Ry :4DD004: 4D* -5.688029250 Ry :4D 004: 4D -5.494933778 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113349 0.000000 14798.372402 14804.485751 :RTO002: 2 6.103867 0.000000 14798.373558 14804.477425 :RTO003: 3 40.468202 0.000000 34820.804367 34861.272568 :RTO004: 4 272.514353 0.000000 320142.186080 320414.700433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4767833 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0589455 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604749 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09199 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3850264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587782 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158696 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001351 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000851 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000459 :DIS : CHARGE DISTANCE ( 0.0004624 for atom 1 spin 1) 0.0001627 :BIG check (qbig,qrms,qtot) 0.154D-03 0.158D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49598 DISTAN 0.580D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.169D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Bounds 0.331D+00 0.200D+00 0.198D+00 0.198D+00 :DIRM : MEMORY 8/8 RESCALE 3.023 RED 0.398 PRED 0.283 NEXT 0.506 :INFO : DMIXM and Projections 0.198D+00 0.506D+00 :DIRP : |BROYD|= 0.752D-03 |PRATT|= 0.277D-03 ANGLE= 7.3 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.876D-03 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3848586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158898 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94614216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.306 -67.294 1.274 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.274 0.000 -67.294 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.274000000 0.000000000 -67.294000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51195E+00 :EFG001: EFG = 0.92352 *10**21 V / m**2 V20 TOT/SRF= 0.79979 -0.02756 V22 TOT/SRF= -0.28539 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74715 0.00000 0.00000 -0.74715 0.00000 0.00000 0.00000 -0.17637 0.00000 0.00000 -0.17637 0.00000 0.00000 0.00000 0.92352 0.00000 0.00000 0.92352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61805 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89923 *10**21 V / m**2 V20 TOT/SRF= 0.77876 -0.02759 V22 TOT/SRF= -0.21450 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66412 0.00000 0.00000 -0.66412 0.00000 0.00000 0.00000 -0.23511 0.00000 0.00000 -0.23511 0.00000 0.00000 0.00000 0.89923 0.00000 0.00000 0.89923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47708 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29315E+00 :EFG003: EFG = 0.41992 *10**21 V / m**2 V20 TOT/SRF= -0.04836 0.00204 V22 TOT/SRF= -0.39190 -0.00617 V22M TOT/SRF= -0.00893 -0.00037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36397 -0.00893 0.00000 -0.36407 0.00000 0.00000 -0.00893 0.41982 0.00000 0.00000 0.41992 0.00000 0.00000 0.00000 -0.05585 0.00000 0.00000 -0.05585 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0114 0.0000 0.0114 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.7 :ETA003: ASYMM. ETA = 0.73401 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86871 *10**21 V / m**2 V20 TOT/SRF= 3.84018 0.02141 V22 TOT/SRF= -6.65158 -0.03675 V22M TOT/SRF= 0.00570 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86871 0.00570 0.00000 -8.86871 0.00000 0.00000 0.00570 4.43446 0.00000 0.00000 4.43446 0.00000 0.00000 0.00000 4.43426 0.00000 0.00000 4.43426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.403 -460.389 3.545 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748338E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432453E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106611E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106611E-04 :DEN : DENSITY INTEGRALS = -24452.43586540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13289 -0.35555 -0.77734 v5,v5c,v5x -1.13289 -0.35555 -0.77734 :VZERY:v0,v0c,v0x -1.41104 -0.60215 -0.80890 v5,v5c,v5x -1.41104 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19263 -0.65646 v5,v5c,v5x -0.46384 0.19263 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855502 -3.3833914 -3.3832215 -3.3827634 -3.3798254 :EIG00006: -3.3775243 -3.3772996 -3.3768132 -3.3745401 -3.3739736 :EIG00011: -3.3722291 -3.3716739 -2.0353975 -2.0353695 -2.0352060 :EIG00016: -2.0351804 -2.0351740 -2.0351641 -2.0351035 -2.0350825 :EIG00021: -2.0350751 -2.0350690 -2.0348644 -2.0348617 -2.0343613 :EIG00026: -2.0343387 -2.0342564 -2.0341240 -2.0340984 -2.0340271 :EIG00031: -2.0339612 -2.0339525 -1.4891283 -1.4795710 -0.4320747 :EIG00036: -0.4315045 -0.4264861 -0.3869235 -0.3812770 -0.3812552 :EIG00041: -0.3419052 -0.2418309 -0.2244520 -0.2045611 0.1543773 :EIG00046: 0.1706653 0.1809815 0.2735781 0.2857669 0.2867961 :EIG00051: 0.2946549 0.2981051 0.3246884 0.3378852 0.3538917 :EIG00056: 0.3541015 0.3695867 0.3705641 0.3828991 0.3874891 :EIG00061: 0.4282582 0.4306225 0.4333413 0.4397375 0.4523434 :EIG00066: 0.4539226 0.4715763 0.4724242 0.4914750 0.4922918 :EIG00071: 0.5135979 0.5352906 0.5449132 0.5869028 0.6931169 :EIG00076: 0.6994482 0.7001631 0.7528564 0.7658560 0.8219646 :EIG00081: 0.8270447 0.8528953 0.8782666 0.9330830 0.9332605 :EIG00086: 0.9360158 0.9392560 0.9505088 0.9715046 0.9797596 :EIG00091: 1.0262155 1.0986255 1.0986962 1.1015268 1.1042219 :EIG00096: 1.1232668 1.1326238 1.1529407 1.1537625 1.1555588 :EIG00101: 1.1589667 1.1612889 1.1613029 1.1732153 1.1770764 :EIG00106: 1.1800448 1.1881073 1.2072179 1.2074079 1.2369499 :EIG00111: 1.2593521 1.2718023 1.3118445 1.3766489 1.3766534 :EIG00116: 1.4440735 1.4456289 1.4811784 1.4994921 1.5049162 :EIG00121: 1.5087385 1.5298740 1.5414685 1.5598892 1.5601136 :EIG00126: 1.5625223 1.5994621 1.6129060 1.6332169 1.6387807 :EIG00131: 1.7227045 1.7298982 1.7595894 1.7950885 1.8680764 :EIG00136: 1.8791085 1.9227515 1.9344544 1.9359532 1.9970762 :EIG00141: 1.9971731 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386224 0.416379 2.00000000 :BAN00061: 61 0.399104 0.431527 2.00000000 :BAN00062: 62 0.414053 0.434327 2.00000000 :BAN00063: 63 0.415668 0.448363 2.00000000 :BAN00064: 64 0.416991 0.453606 2.00000000 :BAN00065: 65 0.424667 0.468772 2.00000000 :BAN00066: 66 0.426140 0.471246 2.00000000 :BAN00067: 67 0.436128 0.479067 2.00000000 :BAN00068: 68 0.436885 0.494844 1.93458496 :BAN00069: 69 0.477106 0.568713 0.06336362 :BAN00070: 70 0.482605 0.573645 0.00205142 :BAN00071: 71 0.507347 0.597839 0.00000000 :BAN00072: 72 0.513576 0.604036 0.00000000 :BAN00073: 73 0.534852 0.631176 0.00000000 :BAN00074: 74 0.544925 0.633509 0.00000000 :BAN00075: 75 0.584248 0.693117 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48334 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.291871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4290 0.0265 2.1524 2.1559 2.1237 1.1637 1.0750 1.0680 1.1121 1.0103 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3532 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.86767 0.26009 0.60758 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9123 0.0264 2.1551 2.1514 2.1214 1.4079 1.2558 1.4806 1.3631 1.4048 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0755 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8368 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.64227 -0.96722 1.60949 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3927 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33566 2.25102 0.42163 -0.08597 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063527 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3427 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83234 -0.70303 4.42826 4.40408 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000112570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139350478 Ry :2S 001: 2S -59.079719706 Ry :2PP001: 2P* -50.880954090 Ry :2P 001: 2P -49.965816261 Ry :3S 001: 3S -5.844078389 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137724676 Ry :2S 002: 2S -59.077638757 Ry :2PP002: 2P* -50.878931848 Ry :2P 002: 2P -49.963789043 Ry :3S 002: 3S -5.841907568 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.085 393.078 -2.323 0.000 :1S 003: 1S -858.596910250 Ry :2S 003: 2S -108.076640247 Ry :2PP003: 2P* -96.557117992 Ry :2P 003: 2P -93.875353435 Ry :3S 003: 3S -12.950702835 Ry :3PP003: 3P* -9.080296195 Ry :3P 003: 3P -8.710303854 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446763108 Ry :2S 004: 2S -430.952919101 Ry :2PP004: 2P* -406.070865595 Ry :2P 004: 2P -378.049634856 Ry :3S 004: 3S -90.137788108 Ry :3PP004: 3P* -79.675345169 Ry :3P 004: 3P -74.261881022 Ry :3DD004: 3D* -55.838740954 Ry :3D 004: 3D -54.683445353 Ry :4S 004: 4S -16.850263242 Ry :4PP004: 4P* -13.046767871 Ry :4P 004: 4P -11.909292457 Ry :4DD004: 4D* -5.688021717 Ry :4D 004: 4D -5.494926192 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113400 0.000000 14798.372287 14804.485687 :RTO002: 2 6.103933 0.000000 14798.374114 14804.478047 :RTO003: 3 40.468139 0.000000 34820.804500 34861.272640 :RTO004: 4 272.513687 0.000000 320142.187105 320414.700792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4764335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592375 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159015 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604391 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09207 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3848586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158898 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003786 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000162 :DIS : CHARGE DISTANCE ( 0.0003786 for atom 2 spin 1) 0.0001629 :BIG check (qbig,qrms,qtot) 0.126D-03 0.164D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49725 DISTAN 0.261D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.203D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.306D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Bounds 0.172D+00 0.200D+00 0.783D+00 0.172D+00 :DIRM : MEMORY 8/8 RESCALE 3.056 RED 1.149 PRED 0.506 NEXT 0.128 :INFO : DMIXM and Projections 0.172D+00 0.128D+00 :DIRP : |BROYD|= 0.485D-03 |PRATT|= 0.109D-03 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.892D-03 |PRATT|= 0.877D-03 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.172 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3846827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565929 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159042 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94620939 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.322 -67.311 1.222 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.222 0.000 -67.311 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.222000000 0.000000000 -67.311000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92555 *10**21 V / m**2 V20 TOT/SRF= 0.80155 -0.02755 V22 TOT/SRF= -0.28854 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75132 0.00000 0.00000 -0.75132 0.00000 0.00000 0.00000 -0.17423 0.00000 0.00000 -0.17423 0.00000 0.00000 0.00000 0.92555 0.00000 0.00000 0.92555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62351 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89576 *10**21 V / m**2 V20 TOT/SRF= 0.77575 -0.02760 V22 TOT/SRF= -0.21427 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66215 0.00000 0.00000 -0.66215 0.00000 0.00000 0.00000 -0.23361 0.00000 0.00000 -0.23361 0.00000 0.00000 0.00000 0.89576 0.00000 0.00000 0.89576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47841 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29315E+00 :EFG003: EFG = 0.42070 *10**21 V / m**2 V20 TOT/SRF= -0.04907 0.00203 V22 TOT/SRF= -0.39227 -0.00617 V22M TOT/SRF= -0.00879 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36394 -0.00879 0.00000 -0.36404 0.00000 0.00000 -0.00879 0.42060 0.00000 0.00000 0.42070 0.00000 0.00000 0.00000 -0.05666 0.00000 0.00000 -0.05666 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0112 0.0000 0.0112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73063 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86576 *10**21 V / m**2 V20 TOT/SRF= 3.84004 0.02141 V22 TOT/SRF= -6.64870 -0.03676 V22M TOT/SRF= 0.00623 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86575 0.00623 0.00000 -8.86576 0.00000 0.00000 0.00623 4.43165 0.00000 0.00000 4.43166 0.00000 0.00000 0.00000 4.43410 0.00000 0.00000 4.43410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00028 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.337 -460.325 3.402 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752821E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432526E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106578E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106578E-04 :DEN : DENSITY INTEGRALS = -24452.43315229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35554 -0.35554 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13289 -0.35554 -0.77734 v5,v5c,v5x -1.13289 -0.35554 -0.77734 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855749 -3.3833948 -3.3832099 -3.3827669 -3.3798505 :EIG00006: -3.3775123 -3.3772959 -3.3768094 -3.3745655 -3.3739990 :EIG00011: -3.3722046 -3.3716493 -2.0354066 -2.0353785 -2.0352151 :EIG00016: -2.0351895 -2.0351831 -2.0351731 -2.0351123 -2.0350917 :EIG00021: -2.0350841 -2.0350780 -2.0348733 -2.0348706 -2.0343702 :EIG00026: -2.0343477 -2.0342654 -2.0341330 -2.0341074 -2.0340362 :EIG00031: -2.0339703 -2.0339616 -1.4891325 -1.4795752 -0.4320795 :EIG00036: -0.4315093 -0.4264899 -0.3869277 -0.3812817 -0.3812599 :EIG00041: -0.3419046 -0.2418310 -0.2244515 -0.2045613 0.1543773 :EIG00046: 0.1706639 0.1809827 0.2735774 0.2857659 0.2867974 :EIG00051: 0.2946528 0.2981047 0.3246866 0.3378848 0.3538919 :EIG00056: 0.3541017 0.3695878 0.3705611 0.3829007 0.3874881 :EIG00061: 0.4282575 0.4306220 0.4333418 0.4397356 0.4523408 :EIG00066: 0.4539237 0.4715752 0.4724228 0.4914743 0.4922921 :EIG00071: 0.5135942 0.5352915 0.5449094 0.5868977 0.6931154 :EIG00076: 0.6994460 0.7001623 0.7528548 0.7658538 0.8219610 :EIG00081: 0.8270414 0.8528945 0.8782657 0.9330797 0.9332583 :EIG00086: 0.9360123 0.9392526 0.9505038 0.9715020 0.9797581 :EIG00091: 1.0262106 1.0986214 1.0986922 1.1015219 1.1042215 :EIG00096: 1.1232636 1.1326201 1.1529369 1.1537601 1.1555550 :EIG00101: 1.1589631 1.1612860 1.1613001 1.1732113 1.1770728 :EIG00106: 1.1800411 1.1881037 1.2072160 1.2074072 1.2369467 :EIG00111: 1.2593488 1.2718004 1.3118413 1.3766474 1.3766519 :EIG00116: 1.4440716 1.4456277 1.4811775 1.4994912 1.5049140 :EIG00121: 1.5087372 1.5298729 1.5414679 1.5598864 1.5601112 :EIG00126: 1.5625215 1.5994615 1.6129032 1.6332168 1.6387824 :EIG00131: 1.7227027 1.7298962 1.7595872 1.7950875 1.8680758 :EIG00136: 1.8791075 1.9227486 1.9344532 1.9359510 1.9970749 :EIG00141: 1.9971722 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386224 0.416372 2.00000000 :BAN00061: 61 0.399102 0.431527 2.00000000 :BAN00062: 62 0.414067 0.434326 2.00000000 :BAN00063: 63 0.415668 0.448363 2.00000000 :BAN00064: 64 0.416992 0.453608 2.00000000 :BAN00065: 65 0.424667 0.468769 2.00000000 :BAN00066: 66 0.426141 0.471238 2.00000000 :BAN00067: 67 0.436128 0.479067 2.00000000 :BAN00068: 68 0.436888 0.494844 1.93459183 :BAN00069: 69 0.477105 0.568708 0.06335777 :BAN00070: 70 0.482605 0.573642 0.00205039 :BAN00071: 71 0.507346 0.597836 0.00000000 :BAN00072: 72 0.513572 0.604034 0.00000000 :BAN00073: 73 0.534848 0.631174 0.00000000 :BAN00074: 74 0.544925 0.633507 0.00000000 :BAN00075: 75 0.584245 0.693115 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48334 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4294 0.0265 2.1524 2.1559 2.1237 1.1638 1.0750 1.0680 1.1121 1.0104 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3536 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.86331 0.25792 0.60539 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9119 0.0264 2.1551 2.1514 2.1214 1.4079 1.2558 1.4806 1.3630 1.4047 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8364 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.64369 -0.96901 1.61270 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817783 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3927 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33593 2.24949 0.42153 -0.08561 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063527 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3427 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83263 -0.70262 4.42841 4.40422 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000621809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139434937 Ry :2S 001: 2S -59.079783296 Ry :2PP001: 2P* -50.881020953 Ry :2P 001: 2P -49.965882824 Ry :3S 001: 3S -5.844101083 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137699308 Ry :2S 002: 2S -59.077611359 Ry :2PP002: 2P* -50.878904524 Ry :2P 002: 2P -49.963761712 Ry :3S 002: 3S -5.841890281 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.047 393.040 -2.244 0.000 :1S 003: 1S -858.596942896 Ry :2S 003: 2S -108.076666768 Ry :2PP003: 2P* -96.557145753 Ry :2P 003: 2P -93.875381035 Ry :3S 003: 3S -12.950712617 Ry :3PP003: 3P* -9.080305896 Ry :3P 003: 3P -8.710313214 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446755717 Ry :2S 004: 2S -430.952914077 Ry :2PP004: 2P* -406.070860090 Ry :2P 004: 2P -378.049629515 Ry :3S 004: 3S -90.137786700 Ry :3PP004: 3P* -79.675343582 Ry :3P 004: 3P -74.261879599 Ry :3DD004: 3D* -55.838739087 Ry :3D 004: 3D -54.683443545 Ry :4S 004: 4S -16.850264559 Ry :4PP004: 4P* -13.046769259 Ry :4P 004: 4P -11.909293957 Ry :4DD004: 4D* -5.688023456 Ry :4D 004: 4D -5.494927970 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113324 0.000000 14798.373257 14804.486581 :RTO002: 2 6.103927 0.000000 14798.373923 14804.477850 :RTO003: 3 40.468100 0.000000 34820.805010 34861.273111 :RTO004: 4 272.513638 0.000000 320142.186574 320414.700212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4764107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587619 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09180 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3846827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565929 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159042 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000346 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0003186 for atom 1 spin 1) 0.0000773 :BIG check (qbig,qrms,qtot) 0.106D-03 0.102D-03 0.773D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49806 DISTAN 0.147D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.139D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Bounds 0.252D+00 0.200D+00 0.113D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.101 RED 0.683 PRED 0.128 NEXT 0.088 :INFO : DMIXM and Projections 0.200D+00 0.882D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.729D-04 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.511D-03 |PRATT|= 0.696D-03 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3846414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159079 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94620661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.295 -67.285 1.158 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.158 0.000 -67.285 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.158000000 0.000000000 -67.285000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92632 *10**21 V / m**2 V20 TOT/SRF= 0.80222 -0.02755 V22 TOT/SRF= -0.28965 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75282 0.00000 0.00000 -0.75282 0.00000 0.00000 0.00000 -0.17351 0.00000 0.00000 -0.17351 0.00000 0.00000 0.00000 0.92632 0.00000 0.00000 0.92632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62538 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89474 *10**21 V / m**2 V20 TOT/SRF= 0.77487 -0.02761 V22 TOT/SRF= -0.21435 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66171 0.00000 0.00000 -0.66171 0.00000 0.00000 0.00000 -0.23302 0.00000 0.00000 -0.23302 0.00000 0.00000 0.00000 0.89474 0.00000 0.00000 0.89474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47912 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29315E+00 :EFG003: EFG = 0.42124 *10**21 V / m**2 V20 TOT/SRF= -0.04960 0.00203 V22 TOT/SRF= -0.39250 -0.00617 V22M TOT/SRF= -0.00882 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36386 -0.00882 0.00000 -0.36396 0.00000 0.00000 -0.00882 0.42114 0.00000 0.00000 0.42124 0.00000 0.00000 0.00000 -0.05728 0.00000 0.00000 -0.05728 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0112 0.0000 0.0112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.72805 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86451 *10**21 V / m**2 V20 TOT/SRF= 3.83999 0.02141 V22 TOT/SRF= -6.64749 -0.03675 V22M TOT/SRF= 0.00643 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86451 0.00643 0.00000 -8.86451 0.00000 0.00000 0.00643 4.43047 0.00000 0.00000 4.43047 0.00000 0.00000 0.00000 4.43404 0.00000 0.00000 4.43404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.420 -460.407 3.456 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432519E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432519E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106592E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106592E-04 :DEN : DENSITY INTEGRALS = -24452.43451798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13289 -0.35555 -0.77734 v5,v5c,v5x -1.13289 -0.35555 -0.77734 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855708 -3.3833881 -3.3832080 -3.3827601 -3.3798463 :EIG00006: -3.3775104 -3.3772914 -3.3768050 -3.3745616 -3.3739952 :EIG00011: -3.3721983 -3.3716430 -2.0354067 -2.0353786 -2.0352152 :EIG00016: -2.0351896 -2.0351832 -2.0351732 -2.0351124 -2.0350918 :EIG00021: -2.0350842 -2.0350780 -2.0348735 -2.0348708 -2.0343704 :EIG00026: -2.0343479 -2.0342656 -2.0341332 -2.0341075 -2.0340363 :EIG00031: -2.0339704 -2.0339617 -1.4891309 -1.4795735 -0.4320780 :EIG00036: -0.4315077 -0.4264887 -0.3869265 -0.3812801 -0.3812583 :EIG00041: -0.3419047 -0.2418307 -0.2244514 -0.2045610 0.1543772 :EIG00046: 0.1706648 0.1809829 0.2735785 0.2857669 0.2867996 :EIG00051: 0.2946537 0.2981054 0.3246887 0.3378858 0.3538927 :EIG00056: 0.3541027 0.3695898 0.3705629 0.3829041 0.3874896 :EIG00061: 0.4282603 0.4306226 0.4333449 0.4397380 0.4523433 :EIG00066: 0.4539278 0.4715781 0.4724246 0.4914761 0.4922947 :EIG00071: 0.5135976 0.5352956 0.5449117 0.5868989 0.6931166 :EIG00076: 0.6994477 0.7001647 0.7528548 0.7658555 0.8219621 :EIG00081: 0.8270422 0.8528954 0.8782667 0.9330802 0.9332591 :EIG00086: 0.9360132 0.9392539 0.9505054 0.9715029 0.9797590 :EIG00091: 1.0262121 1.0986234 1.0986943 1.1015235 1.1042219 :EIG00096: 1.1232655 1.1326221 1.1529391 1.1537616 1.1555572 :EIG00101: 1.1589651 1.1612877 1.1613018 1.1732127 1.1770750 :EIG00106: 1.1800435 1.1881059 1.2072164 1.2074079 1.2369483 :EIG00111: 1.2593501 1.2718009 1.3118424 1.3766482 1.3766527 :EIG00116: 1.4440723 1.4456278 1.4811779 1.4994918 1.5049148 :EIG00121: 1.5087371 1.5298736 1.5414683 1.5598879 1.5601129 :EIG00126: 1.5625224 1.5994620 1.6129044 1.6332168 1.6387820 :EIG00131: 1.7227033 1.7298978 1.7595880 1.7950874 1.8680758 :EIG00136: 1.8791075 1.9227496 1.9344535 1.9359515 1.9970751 :EIG00141: 1.9971725 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386225 0.416374 2.00000000 :BAN00061: 61 0.399104 0.431530 2.00000000 :BAN00062: 62 0.414070 0.434328 2.00000000 :BAN00063: 63 0.415671 0.448366 2.00000000 :BAN00064: 64 0.416994 0.453612 2.00000000 :BAN00065: 65 0.424670 0.468772 2.00000000 :BAN00066: 66 0.426144 0.471243 2.00000000 :BAN00067: 67 0.436131 0.479070 2.00000000 :BAN00068: 68 0.436891 0.494846 1.93458871 :BAN00069: 69 0.477107 0.568709 0.06336034 :BAN00070: 70 0.482608 0.573644 0.00205094 :BAN00071: 71 0.507348 0.597838 0.00000000 :BAN00072: 72 0.513575 0.604036 0.00000000 :BAN00073: 73 0.534851 0.631177 0.00000000 :BAN00074: 74 0.544929 0.633509 0.00000000 :BAN00075: 75 0.584247 0.693117 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48334 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4294 0.0265 2.1524 2.1559 2.1237 1.1638 1.0750 1.0680 1.1121 1.0104 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3536 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.86180 0.25727 0.60453 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9119 0.0264 2.1551 2.1514 2.1214 1.4078 1.2558 1.4806 1.3630 1.4047 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8364 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.64430 -0.96931 1.61361 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33596 2.24946 0.42160 -0.08564 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063529 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3427 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83245 -0.70259 4.42834 4.40411 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000406505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139400281 Ry :2S 001: 2S -59.079760830 Ry :2PP001: 2P* -50.880996727 Ry :2P 001: 2P -49.965858747 Ry :3S 001: 3S -5.844094789 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137690839 Ry :2S 002: 2S -59.077603784 Ry :2PP002: 2P* -50.878896772 Ry :2P 002: 2P -49.963753976 Ry :3S 002: 3S -5.841886639 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.093 393.087 -2.277 0.000 :1S 003: 1S -858.596945677 Ry :2S 003: 2S -108.076668858 Ry :2PP003: 2P* -96.557147994 Ry :2P 003: 2P -93.875383256 Ry :3S 003: 3S -12.950712776 Ry :3PP003: 3P* -9.080306054 Ry :3P 003: 3P -8.710313343 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446744724 Ry :2S 004: 2S -430.952904868 Ry :2PP004: 2P* -406.070850501 Ry :2P 004: 2P -378.049620055 Ry :3S 004: 3S -90.137780589 Ry :3PP004: 3P* -79.675337317 Ry :3P 004: 3P -74.261873479 Ry :3DD004: 3D* -55.838732565 Ry :3D 004: 3D -54.683437075 Ry :4S 004: 4S -16.850261024 Ry :4PP004: 4P* -13.046765788 Ry :4P 004: 4P -11.909290589 Ry :4DD004: 4D* -5.688020277 Ry :4D 004: 4D -5.494924824 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113351 0.000000 14798.372863 14804.486214 :RTO002: 2 6.103938 0.000000 14798.373839 14804.477777 :RTO003: 3 40.468103 0.000000 34820.805065 34861.273168 :RTO004: 4 272.513588 0.000000 320142.186119 320414.699707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4764655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09180 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3846414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159079 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0002484 for atom 1 spin 1) 0.0000634 :BIG check (qbig,qrms,qtot) 0.828D-04 0.796D-04 0.634D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49845 DISTAN 0.626D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.108D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Bounds 0.258D+00 0.200D+00 0.127D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.175 RED 0.776 PRED 0.088 NEXT 0.079 :INFO : DMIXM and Projections 0.200D+00 0.786D-01 :DIRP : |BROYD|= 0.865D-04 |PRATT|= 0.317D-04 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.383D-03 |PRATT|= 0.541D-03 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3846326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159094 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94619792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.330 -67.320 1.179 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.179 0.000 -67.320 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.179000000 0.000000000 -67.320000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92664 *10**21 V / m**2 V20 TOT/SRF= 0.80249 -0.02755 V22 TOT/SRF= -0.28994 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75326 0.00000 0.00000 -0.75326 0.00000 0.00000 0.00000 -0.17338 0.00000 0.00000 -0.17338 0.00000 0.00000 0.00000 0.92664 0.00000 0.00000 0.92664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62580 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89457 *10**21 V / m**2 V20 TOT/SRF= 0.77472 -0.02761 V22 TOT/SRF= -0.21445 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66174 0.00000 0.00000 -0.66174 0.00000 0.00000 0.00000 -0.23283 0.00000 0.00000 -0.23283 0.00000 0.00000 0.00000 0.89457 0.00000 0.00000 0.89457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47946 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29315E+00 :EFG003: EFG = 0.42131 *10**21 V / m**2 V20 TOT/SRF= -0.04961 0.00203 V22 TOT/SRF= -0.39256 -0.00617 V22M TOT/SRF= -0.00882 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36392 -0.00882 0.00000 -0.36402 0.00000 0.00000 -0.00882 0.42121 0.00000 0.00000 0.42131 0.00000 0.00000 0.00000 -0.05729 0.00000 0.00000 -0.05729 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0112 0.0000 0.0112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.72804 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86421 *10**21 V / m**2 V20 TOT/SRF= 3.84001 0.02141 V22 TOT/SRF= -6.64717 -0.03675 V22M TOT/SRF= 0.00645 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86420 0.00645 0.00000 -8.86421 0.00000 0.00000 0.00645 4.43014 0.00000 0.00000 4.43014 0.00000 0.00000 0.00000 4.43407 0.00000 0.00000 4.43407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.467 -460.454 3.518 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752854E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432534E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432534E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106583E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106583E-04 :DEN : DENSITY INTEGRALS = -24452.43598805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13289 -0.35555 -0.77734 v5,v5c,v5x -1.13289 -0.35555 -0.77734 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855646 -3.3833825 -3.3832064 -3.3827545 -3.3798401 :EIG00006: -3.3775089 -3.3772877 -3.3768012 -3.3745559 -3.3739895 :EIG00011: -3.3721960 -3.3716407 -2.0354048 -2.0353768 -2.0352134 :EIG00016: -2.0351877 -2.0351813 -2.0351715 -2.0351106 -2.0350900 :EIG00021: -2.0350823 -2.0350762 -2.0348717 -2.0348690 -2.0343686 :EIG00026: -2.0343461 -2.0342637 -2.0341313 -2.0341057 -2.0340344 :EIG00031: -2.0339686 -2.0339598 -1.4891302 -1.4795729 -0.4320774 :EIG00036: -0.4315070 -0.4264881 -0.3869258 -0.3812796 -0.3812576 :EIG00041: -0.3419045 -0.2418302 -0.2244509 -0.2045605 0.1543776 :EIG00046: 0.1706656 0.1809833 0.2735801 0.2857684 0.2868012 :EIG00051: 0.2946546 0.2981061 0.3246909 0.3378870 0.3538936 :EIG00056: 0.3541038 0.3695914 0.3705649 0.3829067 0.3874914 :EIG00061: 0.4282625 0.4306233 0.4333473 0.4397405 0.4523460 :EIG00066: 0.4539309 0.4715813 0.4724266 0.4914780 0.4922969 :EIG00071: 0.5136010 0.5352989 0.5449143 0.5868995 0.6931178 :EIG00076: 0.6994494 0.7001664 0.7528551 0.7658568 0.8219630 :EIG00081: 0.8270429 0.8528962 0.8782681 0.9330806 0.9332595 :EIG00086: 0.9360138 0.9392547 0.9505061 0.9715034 0.9797601 :EIG00091: 1.0262128 1.0986244 1.0986952 1.1015242 1.1042220 :EIG00096: 1.1232663 1.1326229 1.1529400 1.1537622 1.1555581 :EIG00101: 1.1589660 1.1612883 1.1613024 1.1732135 1.1770759 :EIG00106: 1.1800443 1.1881069 1.2072169 1.2074084 1.2369491 :EIG00111: 1.2593511 1.2718015 1.3118432 1.3766486 1.3766531 :EIG00116: 1.4440728 1.4456283 1.4811784 1.4994923 1.5049154 :EIG00121: 1.5087374 1.5298742 1.5414686 1.5598888 1.5601138 :EIG00126: 1.5625235 1.5994624 1.6129050 1.6332171 1.6387820 :EIG00131: 1.7227037 1.7298988 1.7595887 1.7950878 1.8680760 :EIG00136: 1.8791079 1.9227505 1.9344540 1.9359520 1.9970756 :EIG00141: 1.9971729 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386227 0.416377 2.00000000 :BAN00061: 61 0.399106 0.431533 2.00000000 :BAN00062: 62 0.414072 0.434330 2.00000000 :BAN00063: 63 0.415674 0.448369 2.00000000 :BAN00064: 64 0.416996 0.453615 2.00000000 :BAN00065: 65 0.424673 0.468774 2.00000000 :BAN00066: 66 0.426147 0.471247 2.00000000 :BAN00067: 67 0.436133 0.479072 2.00000000 :BAN00068: 68 0.436893 0.494848 1.93458791 :BAN00069: 69 0.477109 0.568711 0.06336076 :BAN00070: 70 0.482610 0.573646 0.00205133 :BAN00071: 71 0.507350 0.597840 0.00000000 :BAN00072: 72 0.513579 0.604037 0.00000000 :BAN00073: 73 0.534853 0.631178 0.00000000 :BAN00074: 74 0.544933 0.633511 0.00000000 :BAN00075: 75 0.584249 0.693118 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48334 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4293 0.0265 2.1524 2.1559 2.1237 1.1638 1.0750 1.0680 1.1121 1.0104 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3535 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.86135 0.25720 0.60415 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9119 0.0264 2.1551 2.1514 2.1214 1.4078 1.2558 1.4806 1.3630 1.4047 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8365 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.64443 -0.96930 1.61373 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33596 2.24955 0.42167 -0.08570 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063532 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3428 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83231 -0.70260 4.42829 4.40403 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000136151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139359262 Ry :2S 001: 2S -59.079734279 Ry :2PP001: 2P* -50.880968080 Ry :2P 001: 2P -49.965830282 Ry :3S 001: 3S -5.844087630 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137685764 Ry :2S 002: 2S -59.077600183 Ry :2PP002: 2P* -50.878892966 Ry :2P 002: 2P -49.963750188 Ry :3S 002: 3S -5.841884748 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.120 393.114 -2.313 0.000 :1S 003: 1S -858.596941953 Ry :2S 003: 2S -108.076665748 Ry :2PP003: 2P* -96.557144781 Ry :2P 003: 2P -93.875380057 Ry :3S 003: 3S -12.950710826 Ry :3PP003: 3P* -9.080304117 Ry :3P 003: 3P -8.710311430 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446738011 Ry :2S 004: 2S -430.952899358 Ry :2PP004: 2P* -406.070844726 Ry :2P 004: 2P -378.049614369 Ry :3S 004: 3S -90.137777356 Ry :3PP004: 3P* -79.675333972 Ry :3P 004: 3P -74.261870239 Ry :3DD004: 3D* -55.838729023 Ry :3D 004: 3D -54.683433572 Ry :4S 004: 4S -16.850259615 Ry :4PP004: 4P* -13.046764416 Ry :4P 004: 4P -11.909289283 Ry :4DD004: 4D* -5.688019070 Ry :4D 004: 4D -5.494923636 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113381 0.000000 14798.372387 14804.485769 :RTO002: 2 6.103938 0.000000 14798.373792 14804.477730 :RTO003: 3 40.468095 0.000000 34820.805022 34861.273118 :RTO004: 4 272.513609 0.000000 320142.185802 320414.699411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4765198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587897 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159049 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09182 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3846326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159094 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000187 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0001818 for atom 1 spin 1) 0.0000441 :BIG check (qbig,qrms,qtot) 0.606D-04 0.579D-04 0.441D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49859 DISTAN 0.368D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.752D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Bounds 0.289D+00 0.200D+00 0.740D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.261 RED 0.693 PRED 0.079 NEXT 0.135 :INFO : DMIXM and Projections 0.200D+00 0.135D+00 :DIRP : |BROYD|= 0.409D-04 |PRATT|= 0.192D-04 ANGLE= 82.5 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.375D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3846191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565981 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159120 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94618979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.351 -67.340 1.205 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.205 0.000 -67.340 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.205000000 0.000000000 -67.340000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92665 *10**21 V / m**2 V20 TOT/SRF= 0.80251 -0.02755 V22 TOT/SRF= -0.28984 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75317 0.00000 0.00000 -0.75317 0.00000 0.00000 0.00000 -0.17349 0.00000 0.00000 -0.17349 0.00000 0.00000 0.00000 0.92665 0.00000 0.00000 0.92665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62556 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89477 *10**21 V / m**2 V20 TOT/SRF= 0.77489 -0.02761 V22 TOT/SRF= -0.21448 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66187 0.00000 0.00000 -0.66187 0.00000 0.00000 0.00000 -0.23290 0.00000 0.00000 -0.23290 0.00000 0.00000 0.00000 0.89477 0.00000 0.00000 0.89477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47942 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29315E+00 :EFG003: EFG = 0.42124 *10**21 V / m**2 V20 TOT/SRF= -0.04948 0.00204 V22 TOT/SRF= -0.39257 -0.00617 V22M TOT/SRF= -0.00878 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36401 -0.00878 0.00000 -0.36410 0.00000 0.00000 -0.00878 0.42114 0.00000 0.00000 0.42124 0.00000 0.00000 0.00000 -0.05714 0.00000 0.00000 -0.05714 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0112 0.0000 0.0112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.72872 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86395 *10**21 V / m**2 V20 TOT/SRF= 3.84001 0.02141 V22 TOT/SRF= -6.64692 -0.03675 V22M TOT/SRF= 0.00648 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86395 0.00648 0.00000 -8.86395 0.00000 0.00000 0.00648 4.42989 0.00000 0.00000 4.42990 0.00000 0.00000 0.00000 4.43406 0.00000 0.00000 4.43406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.472 -460.459 3.523 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752878E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432560E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432560E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106547E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106547E-04 :DEN : DENSITY INTEGRALS = -24452.43615416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13289 -0.35555 -0.77734 v5,v5c,v5x -1.13289 -0.35555 -0.77734 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855667 -3.3833845 -3.3832077 -3.3827565 -3.3798421 :EIG00006: -3.3775101 -3.3772893 -3.3768029 -3.3745584 -3.3739919 :EIG00011: -3.3721980 -3.3716427 -2.0354040 -2.0353760 -2.0352125 :EIG00016: -2.0351869 -2.0351805 -2.0351707 -2.0351099 -2.0350893 :EIG00021: -2.0350816 -2.0350755 -2.0348710 -2.0348683 -2.0343679 :EIG00026: -2.0343453 -2.0342630 -2.0341306 -2.0341049 -2.0340336 :EIG00031: -2.0339678 -2.0339591 -1.4891298 -1.4795725 -0.4320771 :EIG00036: -0.4315068 -0.4264878 -0.3869255 -0.3812793 -0.3812573 :EIG00041: -0.3419047 -0.2418303 -0.2244511 -0.2045606 0.1543768 :EIG00046: 0.1706651 0.1809823 0.2735792 0.2857672 0.2867997 :EIG00051: 0.2946544 0.2981055 0.3246890 0.3378863 0.3538927 :EIG00056: 0.3541029 0.3695898 0.3705630 0.3829048 0.3874899 :EIG00061: 0.4282610 0.4306231 0.4333453 0.4397393 0.4523443 :EIG00066: 0.4539287 0.4715798 0.4724256 0.4914767 0.4922953 :EIG00071: 0.5135990 0.5352971 0.5449124 0.5868995 0.6931175 :EIG00076: 0.6994489 0.7001656 0.7528549 0.7658563 0.8219629 :EIG00081: 0.8270425 0.8528953 0.8782675 0.9330805 0.9332594 :EIG00086: 0.9360139 0.9392544 0.9505063 0.9715033 0.9797596 :EIG00091: 1.0262129 1.0986246 1.0986954 1.1015244 1.1042213 :EIG00096: 1.1232664 1.1326232 1.1529404 1.1537621 1.1555584 :EIG00101: 1.1589664 1.1612886 1.1613026 1.1732136 1.1770763 :EIG00106: 1.1800447 1.1881073 1.2072166 1.2074081 1.2369493 :EIG00111: 1.2593509 1.2718013 1.3118431 1.3766484 1.3766529 :EIG00116: 1.4440726 1.4456280 1.4811781 1.4994917 1.5049152 :EIG00121: 1.5087371 1.5298739 1.5414684 1.5598887 1.5601135 :EIG00126: 1.5625229 1.5994619 1.6129046 1.6332164 1.6387814 :EIG00131: 1.7227034 1.7298985 1.7595883 1.7950874 1.8680757 :EIG00136: 1.8791075 1.9227503 1.9344539 1.9359514 1.9970752 :EIG00141: 1.9971724 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386225 0.416375 2.00000000 :BAN00061: 61 0.399105 0.431531 2.00000000 :BAN00062: 62 0.414070 0.434329 2.00000000 :BAN00063: 63 0.415672 0.448367 2.00000000 :BAN00064: 64 0.416995 0.453612 2.00000000 :BAN00065: 65 0.424671 0.468773 2.00000000 :BAN00066: 66 0.426145 0.471245 2.00000000 :BAN00067: 67 0.436132 0.479071 2.00000000 :BAN00068: 68 0.436892 0.494847 1.93458850 :BAN00069: 69 0.477108 0.568710 0.06336027 :BAN00070: 70 0.482608 0.573645 0.00205122 :BAN00071: 71 0.507348 0.597839 0.00000000 :BAN00072: 72 0.513577 0.604037 0.00000000 :BAN00073: 73 0.534851 0.631178 0.00000000 :BAN00074: 74 0.544931 0.633511 0.00000000 :BAN00075: 75 0.584248 0.693117 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48334 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4293 0.0265 2.1524 2.1559 2.1237 1.1638 1.0750 1.0680 1.1121 1.0104 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3535 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.86137 0.25742 0.60395 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9119 0.0264 2.1551 2.1514 2.1214 1.4078 1.2558 1.4806 1.3630 1.4047 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8365 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.64430 -0.96922 1.61352 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33594 2.24949 0.42166 -0.08572 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063529 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3427 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83233 -0.70258 4.42830 4.40403 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000209203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139345272 Ry :2S 001: 2S -59.079728561 Ry :2PP001: 2P* -50.880961217 Ry :2P 001: 2P -49.965823516 Ry :3S 001: 3S -5.844089872 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137688602 Ry :2S 002: 2S -59.077602909 Ry :2PP002: 2P* -50.878895728 Ry :2P 002: 2P -49.963752946 Ry :3S 002: 3S -5.841886312 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.124 393.117 -2.316 0.000 :1S 003: 1S -858.596940748 Ry :2S 003: 2S -108.076664754 Ry :2PP003: 2P* -96.557143758 Ry :2P 003: 2P -93.875379037 Ry :3S 003: 3S -12.950710021 Ry :3PP003: 3P* -9.080303318 Ry :3P 003: 3P -8.710310636 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446736451 Ry :2S 004: 2S -430.952898055 Ry :2PP004: 2P* -406.070843364 Ry :2P 004: 2P -378.049613027 Ry :3S 004: 3S -90.137776547 Ry :3PP004: 3P* -79.675333139 Ry :3P 004: 3P -74.261869429 Ry :3DD004: 3D* -55.838728148 Ry :3D 004: 3D -54.683432705 Ry :4S 004: 4S -16.850259117 Ry :4PP004: 4P* -13.046763921 Ry :4P 004: 4P -11.909288795 Ry :4DD004: 4D* -5.688018591 Ry :4D 004: 4D -5.494923159 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113402 0.000000 14798.372184 14804.485585 :RTO002: 2 6.103938 0.000000 14798.373816 14804.477754 :RTO003: 3 40.468075 0.000000 34820.805013 34861.273088 :RTO004: 4 272.513563 0.000000 320142.185742 320414.699306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4764872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587825 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159001 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09180 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3846191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565981 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159120 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0001591 for atom 1 spin 1) 0.0000438 :BIG check (qbig,qrms,qtot) 0.530D-04 0.513D-04 0.438D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49865 DISTAN 0.375D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.695D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.356D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Bounds 0.216D+00 0.200D+00 0.735D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.560 RED 0.925 PRED 0.135 NEXT 0.136 :INFO : DMIXM and Projections 0.200D+00 0.136D+00 :DIRP : |BROYD|= 0.620D-04 |PRATT|= 0.213D-04 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.791D-03 |PRATT|= 0.347D-03 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3846715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159082 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94619598 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.353 -67.342 1.207 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.207 0.000 -67.342 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.207000000 0.000000000 -67.342000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92652 *10**21 V / m**2 V20 TOT/SRF= 0.80239 -0.02755 V22 TOT/SRF= -0.28967 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75293 0.00000 0.00000 -0.75293 0.00000 0.00000 0.00000 -0.17359 0.00000 0.00000 -0.17359 0.00000 0.00000 0.00000 0.92652 0.00000 0.00000 0.92652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62529 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89490 *10**21 V / m**2 V20 TOT/SRF= 0.77500 -0.02761 V22 TOT/SRF= -0.21469 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66214 0.00000 0.00000 -0.66214 0.00000 0.00000 0.00000 -0.23276 0.00000 0.00000 -0.23276 0.00000 0.00000 0.00000 0.89490 0.00000 0.00000 0.89490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47980 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.42086 *10**21 V / m**2 V20 TOT/SRF= -0.04905 0.00204 V22 TOT/SRF= -0.39245 -0.00617 V22M TOT/SRF= -0.00880 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36413 -0.00880 0.00000 -0.36423 0.00000 0.00000 -0.00880 0.42076 0.00000 0.00000 0.42086 0.00000 0.00000 0.00000 -0.05663 0.00000 0.00000 -0.05663 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0112 0.0000 0.0112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73087 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86460 *10**21 V / m**2 V20 TOT/SRF= 3.84020 0.02141 V22 TOT/SRF= -6.64746 -0.03676 V22M TOT/SRF= 0.00631 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86460 0.00631 0.00000 -8.86460 0.00000 0.00000 0.00631 4.43032 0.00000 0.00000 4.43032 0.00000 0.00000 0.00000 4.43428 0.00000 0.00000 4.43428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.489 -460.476 3.536 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752868E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752868E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432663E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432663E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106522E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106522E-04 :DEN : DENSITY INTEGRALS = -24452.43775027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13290 -0.35555 -0.77734 v5,v5c,v5x -1.13290 -0.35555 -0.77734 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855628 -3.3833817 -3.3832071 -3.3827537 -3.3798381 :EIG00006: -3.3775095 -3.3772870 -3.3768005 -3.3745538 -3.3739873 :EIG00011: -3.3721975 -3.3716422 -2.0354026 -2.0353747 -2.0352111 :EIG00016: -2.0351855 -2.0351791 -2.0351694 -2.0351086 -2.0350879 :EIG00021: -2.0350803 -2.0350742 -2.0348697 -2.0348670 -2.0343665 :EIG00026: -2.0343440 -2.0342616 -2.0341292 -2.0341036 -2.0340322 :EIG00031: -2.0339664 -2.0339578 -1.4891283 -1.4795710 -0.4320757 :EIG00036: -0.4315052 -0.4264859 -0.3869235 -0.3812778 -0.3812557 :EIG00041: -0.3419038 -0.2418291 -0.2244500 -0.2045594 0.1543776 :EIG00046: 0.1706663 0.1809828 0.2735803 0.2857682 0.2868006 :EIG00051: 0.2946558 0.2981067 0.3246897 0.3378874 0.3538937 :EIG00056: 0.3541040 0.3695910 0.3705639 0.3829059 0.3874911 :EIG00061: 0.4282622 0.4306244 0.4333464 0.4397407 0.4523456 :EIG00066: 0.4539301 0.4715813 0.4724270 0.4914780 0.4922968 :EIG00071: 0.5136004 0.5352987 0.5449137 0.5869012 0.6931189 :EIG00076: 0.6994506 0.7001673 0.7528564 0.7658582 0.8219648 :EIG00081: 0.8270439 0.8528963 0.8782693 0.9330821 0.9332608 :EIG00086: 0.9360156 0.9392558 0.9505080 0.9715048 0.9797615 :EIG00091: 1.0262146 1.0986261 1.0986969 1.1015260 1.1042221 :EIG00096: 1.1232677 1.1326247 1.1529417 1.1537630 1.1555598 :EIG00101: 1.1589680 1.1612899 1.1613040 1.1732154 1.1770778 :EIG00106: 1.1800461 1.1881088 1.2072179 1.2074093 1.2369506 :EIG00111: 1.2593525 1.2718025 1.3118447 1.3766494 1.3766540 :EIG00116: 1.4440737 1.4456294 1.4811795 1.4994928 1.5049170 :EIG00121: 1.5087384 1.5298751 1.5414696 1.5598903 1.5601150 :EIG00126: 1.5625246 1.5994629 1.6129058 1.6332172 1.6387823 :EIG00131: 1.7227049 1.7299002 1.7595900 1.7950888 1.8680772 :EIG00136: 1.8791089 1.9227520 1.9344555 1.9359525 1.9970768 :EIG00141: 1.9971740 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386227 0.416376 2.00000000 :BAN00061: 61 0.399106 0.431532 2.00000000 :BAN00062: 62 0.414071 0.434330 2.00000000 :BAN00063: 63 0.415673 0.448368 2.00000000 :BAN00064: 64 0.416996 0.453614 2.00000000 :BAN00065: 65 0.424672 0.468774 2.00000000 :BAN00066: 66 0.426146 0.471247 2.00000000 :BAN00067: 67 0.436133 0.479072 2.00000000 :BAN00068: 68 0.436893 0.494848 1.93458887 :BAN00069: 69 0.477109 0.568712 0.06336013 :BAN00070: 70 0.482610 0.573646 0.00205100 :BAN00071: 71 0.507350 0.597840 0.00000000 :BAN00072: 72 0.513578 0.604038 0.00000000 :BAN00073: 73 0.534853 0.631179 0.00000000 :BAN00074: 74 0.544932 0.633512 0.00000000 :BAN00075: 75 0.584249 0.693119 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48334 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4321 5.4293 0.0265 2.1524 2.1559 2.1237 1.1638 1.0750 1.0680 1.1121 1.0104 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2519 0.3700 0.2872 5.3535 0.4220 0.0203 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.86171 0.25744 0.60427 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.766494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4279 6.9119 0.0264 2.1551 2.1514 2.1214 1.4079 1.2558 1.4806 1.3630 1.4047 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2538 0.3660 0.2879 6.8365 0.4019 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.64400 -0.96936 1.61337 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.817787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.593010.0176 0.0103 0.5314 0.5298 0.5318 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5755 0.2886 0.0580 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.33593 2.24953 0.42167 -0.08574 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.063528 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2082 0.0244 1.6555 1.6433 1.6433 0.0447 0.0418 0.0473 0.0466 0.0278 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1912 0.2836 0.2029 0.3428 0.0235 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83232 -0.70261 4.42831 4.40401 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000009670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3179194023 = 26.5680838113 sum_i Sigma_oo(i)*n(i)/2= 83.0779853519 *n/2= 83.5702555715 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.5009854205 = 26.5814706231 sum_i Sigma_oo(i)*n(i)/2= 83.5956131343 *n/2= 83.7143475337 :EORB -1.2444348036 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139271369 Ry :2S 001: 2S -59.079687860 Ry :2PP001: 2P* -50.880915856 Ry :2P 001: 2P -49.965778554 Ry :3S 001: 3S -5.844085151 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137686353 Ry :2S 002: 2S -59.077602269 Ry :2PP002: 2P* -50.878894902 Ry :2P 002: 2P -49.963752137 Ry :3S 002: 3S -5.841885483 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.136 393.129 -2.326 0.000 :1S 003: 1S -858.596937627 Ry :2S 003: 2S -108.076662481 Ry :2PP003: 2P* -96.557141352 Ry :2P 003: 2P -93.875376649 Ry :3S 003: 3S -12.950708626 Ry :3PP003: 3P* -9.080301922 Ry :3P 003: 3P -8.710309251 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446731619 Ry :2S 004: 2S -430.952894032 Ry :2PP004: 2P* -406.070839148 Ry :2P 004: 2P -378.049608875 Ry :3S 004: 3S -90.137774294 Ry :3PP004: 3P* -79.675330800 Ry :3P 004: 3P -74.261867170 Ry :3DD004: 3D* -55.838725649 Ry :3D 004: 3D -54.683430235 Ry :4S 004: 4S -16.850258080 Ry :4PP004: 4P* -13.046762891 Ry :4P 004: 4P -11.909287791 Ry :4DD004: 4D* -5.688017589 Ry :4D 004: 4D -5.494922161 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.113455 0.000000 14798.371269 14804.484724 :RTO002: 2 6.103933 0.000000 14798.373802 14804.477735 :RTO003: 3 40.468078 0.000000 34820.804977 34861.273055 :RTO004: 4 272.513600 0.000000 320142.185531 320414.699130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4764845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587936 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159000 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.09181 0.99974 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3846715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159082 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000604 for atom 1 spin 1) 0.0000198 :BIG check (qbig,qrms,qtot) 0.201D-04 0.201D-04 0.198D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49869 DISTAN 0.209D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.286D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.399D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Bounds 0.400D+00 0.200D+00 0.844D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.987 RED 0.411 PRED 0.136 NEXT 0.118 :INFO : DMIXM and Projections 0.200D+00 0.118D+00 :DIRP : |BROYD|= 0.564D-04 |PRATT|= 0.133D-04 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.143D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3847103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159040 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94619651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.358 -67.347 1.210 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.210 0.000 -67.347 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.210000000 0.000000000 -67.347000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92660 *10**21 V / m**2 V20 TOT/SRF= 0.80246 -0.02755 V22 TOT/SRF= -0.28973 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75303 0.00000 0.00000 -0.75303 0.00000 0.00000 0.00000 -0.17357 0.00000 0.00000 -0.17357 0.00000 0.00000 0.00000 0.92660 0.00000 0.00000 0.92660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62536 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89477 *10**21 V / m**2 V20 TOT/SRF= 0.77489 -0.02761 V22 TOT/SRF= -0.21467 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66205 0.00000 0.00000 -0.66205 0.00000 0.00000 0.00000 -0.23272 0.00000 0.00000 -0.23272 0.00000 0.00000 0.00000 0.89477 0.00000 0.00000 0.89477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47983 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.42076 *10**21 V / m**2 V20 TOT/SRF= -0.04898 0.00204 V22 TOT/SRF= -0.39238 -0.00617 V22M TOT/SRF= -0.00886 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36410 -0.00886 0.00000 -0.36420 0.00000 0.00000 -0.00886 0.42066 0.00000 0.00000 0.42076 0.00000 0.00000 0.00000 -0.05656 0.00000 0.00000 -0.05656 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0113 0.0000 0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73116 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86520 *10**21 V / m**2 V20 TOT/SRF= 3.84031 0.02141 V22 TOT/SRF= -6.64799 -0.03676 V22M TOT/SRF= 0.00619 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86520 0.00619 0.00000 -8.86520 0.00000 0.00000 0.00619 4.43079 0.00000 0.00000 4.43079 0.00000 0.00000 0.00000 4.43441 0.00000 0.00000 4.43441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.498 -460.484 3.547 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748264E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752838E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432692E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106551E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106551E-04 :DEN : DENSITY INTEGRALS = -24452.43870691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13290 -0.35555 -0.77734 v5,v5c,v5x -1.13290 -0.35555 -0.77734 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855572 -3.3833769 -3.3832046 -3.3827489 -3.3798325 :EIG00006: -3.3775071 -3.3772832 -3.3767968 -3.3745479 -3.3739814 :EIG00011: -3.3721946 -3.3716393 -2.0354020 -2.0353740 -2.0352105 :EIG00016: -2.0351848 -2.0351785 -2.0351688 -2.0351079 -2.0350872 :EIG00021: -2.0350796 -2.0350735 -2.0348690 -2.0348663 -2.0343659 :EIG00026: -2.0343433 -2.0342610 -2.0341286 -2.0341029 -2.0340316 :EIG00031: -2.0339658 -2.0339571 -1.4891279 -1.4795705 -0.4320751 :EIG00036: -0.4315046 -0.4264852 -0.3869228 -0.3812773 -0.3812552 :EIG00041: -0.3419029 -0.2418282 -0.2244491 -0.2045585 0.1543789 :EIG00046: 0.1706676 0.1809842 0.2735822 0.2857703 0.2868030 :EIG00051: 0.2946569 0.2981080 0.3246928 0.3378891 0.3538954 :EIG00056: 0.3541058 0.3695936 0.3705669 0.3829089 0.3874937 :EIG00061: 0.4282649 0.4306255 0.4333495 0.4397433 0.4523489 :EIG00066: 0.4539338 0.4715844 0.4724292 0.4914805 0.4922996 :EIG00071: 0.5136042 0.5353021 0.5449171 0.5869021 0.6931203 :EIG00076: 0.6994525 0.7001694 0.7528574 0.7658601 0.8219660 :EIG00081: 0.8270452 0.8528980 0.8782713 0.9330830 0.9332618 :EIG00086: 0.9360164 0.9392571 0.9505087 0.9715058 0.9797632 :EIG00091: 1.0262155 1.0986268 1.0986976 1.1015267 1.1042232 :EIG00096: 1.1232684 1.1326253 1.1529422 1.1537638 1.1555603 :EIG00101: 1.1589686 1.1612905 1.1613046 1.1732163 1.1770783 :EIG00106: 1.1800466 1.1881094 1.2072190 1.2074105 1.2369513 :EIG00111: 1.2593538 1.2718035 1.3118457 1.3766503 1.3766549 :EIG00116: 1.4440746 1.4456306 1.4811805 1.4994941 1.5049181 :EIG00121: 1.5087394 1.5298763 1.5414706 1.5598915 1.5601163 :EIG00126: 1.5625265 1.5994641 1.6129069 1.6332184 1.6387834 :EIG00131: 1.7227060 1.7299016 1.7595914 1.7950900 1.8680783 :EIG00136: 1.8791101 1.9227532 1.9344565 1.9359537 1.9970782 :EIG00141: 1.9971754 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386229 0.416379 2.00000000 :BAN00061: 61 0.399109 0.431535 2.00000000 :BAN00062: 62 0.414074 0.434333 2.00000000 :BAN00063: 63 0.415676 0.448372 2.00000000 :BAN00064: 64 0.416999 0.453618 2.00000000 :BAN00065: 65 0.424675 0.468777 2.00000000 :BAN00066: 66 0.426149 0.471250 2.00000000 :BAN00067: 67 0.436136 0.479075 2.00000000 :BAN00068: 68 0.436896 0.494851 1.93458866 :BAN00069: 69 0.477112 0.568714 0.06336016 :BAN00070: 70 0.482612 0.573648 0.00205118 :BAN00071: 71 0.507352 0.597842 0.00000000 :BAN00072: 72 0.513582 0.604040 0.00000000 :BAN00073: 73 0.534856 0.631181 0.00000000 :BAN00074: 74 0.544936 0.633514 0.00000000 :BAN00075: 75 0.584252 0.693120 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320906 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92811 0.22756 0.70055 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8981 0.0264 2.1549 2.1513 2.1212 1.4031 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8227 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67341 -0.97046 1.64387 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31544 2.19245 0.42448 -0.10903 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062397 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82608 -0.69499 4.43173 4.39435 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000276547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139240533 Ry :2S 001: 2S -59.079667962 Ry :2PP001: 2P* -50.880894393 Ry :2P 001: 2P -49.965757227 Ry :3S 001: 3S -5.844078916 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137681712 Ry :2S 002: 2S -59.077598338 Ry :2PP002: 2P* -50.878890863 Ry :2P 002: 2P -49.963748108 Ry :3S 002: 3S -5.841882809 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.142 393.135 -2.334 0.000 :1S 003: 1S -858.596936137 Ry :2S 003: 2S -108.076661280 Ry :2PP003: 2P* -96.557140098 Ry :2P 003: 2P -93.875375402 Ry :3S 003: 3S -12.950707975 Ry :3PP003: 3P* -9.080301271 Ry :3P 003: 3P -8.710308608 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446730384 Ry :2S 004: 2S -430.952892958 Ry :2PP004: 2P* -406.070838034 Ry :2P 004: 2P -378.049607775 Ry :3S 004: 3S -90.137773614 Ry :3PP004: 3P* -79.675330100 Ry :3P 004: 3P -74.261866489 Ry :3DD004: 3D* -55.838724911 Ry :3D 004: 3D -54.683429504 Ry :4S 004: 4S -16.850257768 Ry :4PP004: 4P* -13.046762586 Ry :4P 004: 4P -11.909287499 Ry :4DD004: 4D* -5.688017307 Ry :4D 004: 4D -5.494921882 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110950 0.000000 14798.370927 14804.481877 :RTO002: 2 6.101911 0.000000 14798.373769 14804.475680 :RTO003: 3 40.464951 0.000000 34820.804959 34861.269910 :RTO004: 4 272.510355 0.000000 320142.185476 320414.695831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4616405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0430369 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145858 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03942 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3847103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159040 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012324 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006379 :DIS : CHARGE DISTANCE ( 0.0118510 for atom 2 spin 1) 0.0032151 :BIG check (qbig,qrms,qtot) 0.395D-02 0.381D-02 0.322D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49865 DISTAN 0.167D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.482D-01 % :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.416D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Bounds 0.100D+00 0.200D+00 0.119D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.156 RED ****** PRED 0.118 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.843D-02 :DIRP : |BROYD|= 0.313D-03 |PRATT|= 0.555D-02 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.738D-03 |PRATT|= 0.132D-01 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3846322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94200335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.360 -67.349 1.213 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.213 0.000 -67.349 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.213000000 0.000000000 -67.349000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92555 *10**21 V / m**2 V20 TOT/SRF= 0.80155 -0.02756 V22 TOT/SRF= -0.28848 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75125 0.00000 0.00000 -0.75125 0.00000 0.00000 0.00000 -0.17430 0.00000 0.00000 -0.17430 0.00000 0.00000 0.00000 0.92555 0.00000 0.00000 0.92555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62336 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89664 *10**21 V / m**2 V20 TOT/SRF= 0.77651 -0.02761 V22 TOT/SRF= -0.21454 -0.00062 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66286 0.00000 0.00000 -0.66286 0.00000 0.00000 0.00000 -0.23378 0.00000 0.00000 -0.23378 0.00000 0.00000 0.00000 0.89664 0.00000 0.00000 0.89664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47853 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29315E+00 :EFG003: EFG = 0.42229 *10**21 V / m**2 V20 TOT/SRF= -0.05084 0.00203 V22 TOT/SRF= -0.39284 -0.00617 V22M TOT/SRF= -0.00908 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36348 -0.00908 0.00000 -0.36359 0.00000 0.00000 -0.00908 0.42219 0.00000 0.00000 0.42229 0.00000 0.00000 0.00000 -0.05871 0.00000 0.00000 -0.05871 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0116 0.0000 0.0116 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.7 :ETA003: ASYMM. ETA = 0.72197 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86240 *10**21 V / m**2 V20 TOT/SRF= 3.83969 0.02141 V22 TOT/SRF= -6.64555 -0.03675 V22M TOT/SRF= 0.00686 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86240 0.00686 0.00000 -8.86240 0.00000 0.00000 0.00686 4.42870 0.00000 0.00000 4.42871 0.00000 0.00000 0.00000 4.43369 0.00000 0.00000 4.43369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.411 -460.398 3.522 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752838E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432470E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432470E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106620E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106620E-04 :DEN : DENSITY INTEGRALS = -24452.43673942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13289 -0.35555 -0.77735 v5,v5c,v5x -1.13289 -0.35555 -0.77735 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65647 v5,v5c,v5x -0.46384 0.19262 -0.65647 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855590 -3.3833832 -3.3832057 -3.3827552 -3.3798344 :EIG00006: -3.3775082 -3.3772881 -3.3768016 -3.3745504 -3.3739839 :EIG00011: -3.3722019 -3.3716466 -2.0354029 -2.0353746 -2.0352115 :EIG00016: -2.0351858 -2.0351794 -2.0351693 -2.0351085 -2.0350878 :EIG00021: -2.0350802 -2.0350741 -2.0348695 -2.0348668 -2.0343665 :EIG00026: -2.0343440 -2.0342617 -2.0341293 -2.0341035 -2.0340324 :EIG00031: -2.0339665 -2.0339577 -1.4891282 -1.4795709 -0.4320753 :EIG00036: -0.4315050 -0.4264867 -0.3869243 -0.3812774 -0.3812555 :EIG00041: -0.3419045 -0.2418301 -0.2244509 -0.2045603 0.1543776 :EIG00046: 0.1706656 0.1809831 0.2735800 0.2857686 0.2868003 :EIG00051: 0.2946549 0.2981064 0.3246916 0.3378872 0.3538938 :EIG00056: 0.3541036 0.3695906 0.3705663 0.3829055 0.3874916 :EIG00061: 0.4282624 0.4306232 0.4333470 0.4397408 0.4523466 :EIG00066: 0.4539297 0.4715816 0.4724269 0.4914783 0.4922963 :EIG00071: 0.5136025 0.5352982 0.5449164 0.5869010 0.6931179 :EIG00076: 0.6994501 0.7001665 0.7528557 0.7658575 0.8219640 :EIG00081: 0.8270440 0.8528963 0.8782687 0.9330818 0.9332604 :EIG00086: 0.9360149 0.9392554 0.9505080 0.9715045 0.9797609 :EIG00091: 1.0262142 1.0986261 1.0986969 1.1015264 1.1042223 :EIG00096: 1.1232677 1.1326246 1.1529418 1.1537632 1.1555599 :EIG00101: 1.1589674 1.1612898 1.1613039 1.1732149 1.1770776 :EIG00106: 1.1800462 1.1881085 1.2072175 1.2074086 1.2369505 :EIG00111: 1.2593516 1.2718018 1.3118441 1.3766494 1.3766538 :EIG00116: 1.4440734 1.4456287 1.4811787 1.4994923 1.5049162 :EIG00121: 1.5087381 1.5298745 1.5414692 1.5598898 1.5601147 :EIG00126: 1.5625246 1.5994626 1.6129056 1.6332172 1.6387817 :EIG00131: 1.7227044 1.7298997 1.7595896 1.7950882 1.8680765 :EIG00136: 1.8791080 1.9227514 1.9344544 1.9359520 1.9970763 :EIG00141: 1.9971736 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386227 0.416378 2.00000000 :BAN00061: 61 0.399106 0.431532 2.00000000 :BAN00062: 62 0.414070 0.434330 2.00000000 :BAN00063: 63 0.415673 0.448368 2.00000000 :BAN00064: 64 0.416997 0.453613 2.00000000 :BAN00065: 65 0.424672 0.468774 2.00000000 :BAN00066: 66 0.426146 0.471246 2.00000000 :BAN00067: 67 0.436133 0.479073 2.00000000 :BAN00068: 68 0.436893 0.494848 1.93458891 :BAN00069: 69 0.477109 0.568712 0.06335902 :BAN00070: 70 0.482609 0.573646 0.00205207 :BAN00071: 71 0.507350 0.597840 0.00000000 :BAN00072: 72 0.513580 0.604038 0.00000000 :BAN00073: 73 0.534855 0.631179 0.00000000 :BAN00074: 74 0.544932 0.633512 0.00000000 :BAN00075: 75 0.584250 0.693118 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48334 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92975 0.22843 0.70132 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8981 0.0264 2.1549 2.1513 2.1212 1.4032 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8227 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67302 -0.96967 1.64269 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31547 2.19258 0.42440 -0.10893 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062395 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7508 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82610 -0.69502 4.43168 4.39441 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000526559 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139298686 Ry :2S 001: 2S -59.079698999 Ry :2PP001: 2P* -50.880929166 Ry :2P 001: 2P -49.965791680 Ry :3S 001: 3S -5.844083493 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137700356 Ry :2S 002: 2S -59.077609642 Ry :2PP002: 2P* -50.878903176 Ry :2P 002: 2P -49.963760331 Ry :3S 002: 3S -5.841886843 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.083 393.076 -2.313 0.000 :1S 003: 1S -858.596935572 Ry :2S 003: 2S -108.076659958 Ry :2PP003: 2P* -96.557138829 Ry :2P 003: 2P -93.875374126 Ry :3S 003: 3S -12.950708599 Ry :3PP003: 3P* -9.080301915 Ry :3P 003: 3P -8.710309301 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446749205 Ry :2S 004: 2S -430.952908224 Ry :2PP004: 2P* -406.070854123 Ry :2P 004: 2P -378.049623588 Ry :3S 004: 3S -90.137781416 Ry :3PP004: 3P* -79.675338270 Ry :3P 004: 3P -74.261874308 Ry :3DD004: 3D* -55.838733750 Ry :3D 004: 3D -54.683438216 Ry :4S 004: 4S -16.850259434 Ry :4PP004: 4P* -13.046764131 Ry :4P 004: 4P -11.909288829 Ry :4DD004: 4D* -5.688018353 Ry :4D 004: 4D -5.494922869 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110921 0.000000 14798.371630 14804.482552 :RTO002: 2 6.101904 0.000000 14798.373980 14804.475884 :RTO003: 3 40.464966 0.000000 34820.804922 34861.269888 :RTO004: 4 272.510247 0.000000 320142.186496 320414.696743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4616212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0430580 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145855 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03944 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3846322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011219 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118346 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006432 :DIS : CHARGE DISTANCE ( 0.0118346 for atom 2 spin 1) 0.0032157 :BIG check (qbig,qrms,qtot) 0.394D-02 0.381D-02 0.322D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49900 DISTAN 0.167D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.482D-01 % :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.432D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Bounds 0.100D+00 0.200D+00 0.136D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.324 RED 0.998 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.737D-02 :DIRP : |BROYD|= 0.990D-03 |PRATT|= 0.576D-02 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.133D-01 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3847844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158989 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94200679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.333 -67.322 1.209 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.209 0.000 -67.322 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.209000000 0.000000000 -67.322000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92754 *10**21 V / m**2 V20 TOT/SRF= 0.80327 -0.02755 V22 TOT/SRF= -0.29079 -0.00120 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75456 0.00000 0.00000 -0.75456 0.00000 0.00000 0.00000 -0.17298 0.00000 0.00000 -0.17298 0.00000 0.00000 0.00000 0.92754 0.00000 0.00000 0.92754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62701 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89284 *10**21 V / m**2 V20 TOT/SRF= 0.77322 -0.02760 V22 TOT/SRF= -0.21467 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66109 0.00000 0.00000 -0.66109 0.00000 0.00000 0.00000 -0.23175 0.00000 0.00000 -0.23175 0.00000 0.00000 0.00000 0.89284 0.00000 0.00000 0.89284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.48087 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.41871 *10**21 V / m**2 V20 TOT/SRF= -0.04654 0.00204 V22 TOT/SRF= -0.39175 -0.00617 V22M TOT/SRF= -0.00850 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36488 -0.00850 0.00000 -0.36497 0.00000 0.00000 -0.00850 0.41862 0.00000 0.00000 0.41871 0.00000 0.00000 0.00000 -0.05374 0.00000 0.00000 -0.05374 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0109 0.0000 0.0109 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.74329 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86916 *10**21 V / m**2 V20 TOT/SRF= 3.84100 0.02141 V22 TOT/SRF= -6.65155 -0.03676 V22M TOT/SRF= 0.00532 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86915 0.00532 0.00000 -8.86916 0.00000 0.00000 0.00532 4.43395 0.00000 0.00000 4.43395 0.00000 0.00000 0.00000 4.43520 0.00000 0.00000 4.43520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00014 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.563 -460.549 3.561 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432884E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432884E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106470E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106470E-04 :DEN : DENSITY INTEGRALS = -24452.43934089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13289 -0.35555 -0.77734 v5,v5c,v5x -1.13289 -0.35555 -0.77734 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855585 -3.3833732 -3.3832035 -3.3827452 -3.3798338 :EIG00006: -3.3775059 -3.3772799 -3.3767934 -3.3745484 -3.3739819 :EIG00011: -3.3721878 -3.3716324 -2.0354018 -2.0353743 -2.0352103 :EIG00016: -2.0351846 -2.0351783 -2.0351691 -2.0351082 -2.0350876 :EIG00021: -2.0350799 -2.0350737 -2.0348693 -2.0348666 -2.0343661 :EIG00026: -2.0343434 -2.0342609 -2.0341286 -2.0341032 -2.0340316 :EIG00031: -2.0339660 -2.0339573 -1.4891297 -1.4795724 -0.4320771 :EIG00036: -0.4315063 -0.4264856 -0.3869234 -0.3812794 -0.3812570 :EIG00041: -0.3419019 -0.2418273 -0.2244481 -0.2045578 0.1543798 :EIG00046: 0.1706686 0.1809850 0.2735839 0.2857717 0.2868051 :EIG00051: 0.2946577 0.2981087 0.3246935 0.3378903 0.3538965 :EIG00056: 0.3541073 0.3695960 0.3705670 0.3829116 0.3874954 :EIG00061: 0.4282664 0.4306268 0.4333513 0.4397451 0.4523507 :EIG00066: 0.4539371 0.4715865 0.4724307 0.4914821 0.4923020 :EIG00071: 0.5136048 0.5353049 0.5449168 0.5869014 0.6931214 :EIG00076: 0.6994535 0.7001707 0.7528581 0.7658611 0.8219662 :EIG00081: 0.8270452 0.8528988 0.8782726 0.9330829 0.9332617 :EIG00086: 0.9360163 0.9392573 0.9505073 0.9715055 0.9797642 :EIG00091: 1.0262148 1.0986253 1.0986960 1.1015247 1.1042234 :EIG00096: 1.1232671 1.1326237 1.1529402 1.1537628 1.1555583 :EIG00101: 1.1589676 1.1612893 1.1613033 1.1732156 1.1770766 :EIG00106: 1.1800445 1.1881080 1.2072196 1.2074112 1.2369503 :EIG00111: 1.2593543 1.2718042 1.3118458 1.3766501 1.3766549 :EIG00116: 1.4440747 1.4456314 1.4811812 1.4994951 1.5049185 :EIG00121: 1.5087398 1.5298771 1.5414706 1.5598914 1.5601161 :EIG00126: 1.5625269 1.5994647 1.6129068 1.6332191 1.6387848 :EIG00131: 1.7227062 1.7299017 1.7595917 1.7950910 1.8680789 :EIG00136: 1.8791113 1.9227534 1.9344573 1.9359546 1.9970789 :EIG00141: 1.9971759 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386231 0.416380 2.00000000 :BAN00061: 61 0.399110 0.431537 2.00000000 :BAN00062: 62 0.414077 0.434334 2.00000000 :BAN00063: 63 0.415679 0.448374 2.00000000 :BAN00064: 64 0.417001 0.453621 2.00000000 :BAN00065: 65 0.424677 0.468778 2.00000000 :BAN00066: 66 0.426151 0.471253 2.00000000 :BAN00067: 67 0.436138 0.479077 2.00000000 :BAN00068: 68 0.436898 0.494853 1.93458941 :BAN00069: 69 0.477113 0.568714 0.06336035 :BAN00070: 70 0.482615 0.573649 0.00205024 :BAN00071: 71 0.507354 0.597843 0.00000000 :BAN00072: 72 0.513582 0.604041 0.00000000 :BAN00073: 73 0.534856 0.631183 0.00000000 :BAN00074: 74 0.544938 0.633516 0.00000000 :BAN00075: 75 0.584253 0.693121 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92673 0.22678 0.69996 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8981 0.0264 2.1549 2.1513 2.1212 1.4031 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8226 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67380 -0.97120 1.64500 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31540 2.19229 0.42454 -0.10914 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062402 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82613 -0.69494 4.43181 4.39432 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000172738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139248740 Ry :2S 001: 2S -59.079673586 Ry :2PP001: 2P* -50.880900459 Ry :2P 001: 2P -49.965763257 Ry :3S 001: 3S -5.844078397 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137661304 Ry :2S 002: 2S -59.077586103 Ry :2PP002: 2P* -50.878877498 Ry :2P 002: 2P -49.963734844 Ry :3S 002: 3S -5.841878885 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.192 393.185 -2.346 0.000 :1S 003: 1S -858.596936718 Ry :2S 003: 2S -108.076662832 Ry :2PP003: 2P* -96.557141547 Ry :2P 003: 2P -93.875376864 Ry :3S 003: 3S -12.950708158 Ry :3PP003: 3P* -9.080301432 Ry :3P 003: 3P -8.710308727 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446715794 Ry :2S 004: 2S -430.952881340 Ry :2PP004: 2P* -406.070825712 Ry :2P 004: 2P -378.049595688 Ry :3S 004: 3S -90.137768580 Ry :3PP004: 3P* -79.675324741 Ry :3P 004: 3P -74.261861444 Ry :3DD004: 3D* -55.838718951 Ry :3D 004: 3D -54.683423657 Ry :4S 004: 4S -16.850258383 Ry :4PP004: 4P* -13.046763322 Ry :4P 004: 4P -11.909288442 Ry :4DD004: 4D* -5.688018526 Ry :4D 004: 4D -5.494923156 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110927 0.000000 14798.371041 14804.481969 :RTO002: 2 6.101915 0.000000 14798.373531 14804.475445 :RTO003: 3 40.464934 0.000000 34820.804982 34861.269916 :RTO004: 4 272.510504 0.000000 320142.184563 320414.695067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4616697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0429963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03939 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3847844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158989 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006309 :DIS : CHARGE DISTANCE ( 0.0118828 for atom 2 spin 1) 0.0032159 :BIG check (qbig,qrms,qtot) 0.396D-02 0.382D-02 0.322D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49786 DISTAN 0.169D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.484D-01 % :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.432D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Bounds 0.996D-01 0.200D+00 0.553D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.316 RED 1.006 PRED 0.007 NEXT 0.002 :INFO : DMIXM and Projections 0.996D-01 0.181D-02 :DIRP : |BROYD|= 0.745D-03 |PRATT|= 0.579D-02 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.926D-03 |PRATT|= 0.133D-01 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3847312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159024 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94199753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.375 -67.364 1.215 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.215 0.000 -67.364 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.215000000 0.000000000 -67.364000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92675 *10**21 V / m**2 V20 TOT/SRF= 0.80259 -0.02755 V22 TOT/SRF= -0.28981 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75319 0.00000 0.00000 -0.75319 0.00000 0.00000 0.00000 -0.17356 0.00000 0.00000 -0.17356 0.00000 0.00000 0.00000 0.92675 0.00000 0.00000 0.92675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62544 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89482 *10**21 V / m**2 V20 TOT/SRF= 0.77494 -0.02761 V22 TOT/SRF= -0.21465 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66206 0.00000 0.00000 -0.66206 0.00000 0.00000 0.00000 -0.23276 0.00000 0.00000 -0.23276 0.00000 0.00000 0.00000 0.89482 0.00000 0.00000 0.89482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47975 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.42082 *10**21 V / m**2 V20 TOT/SRF= -0.04909 0.00204 V22 TOT/SRF= -0.39238 -0.00617 V22M TOT/SRF= -0.00887 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36404 -0.00887 0.00000 -0.36414 0.00000 0.00000 -0.00887 0.42072 0.00000 0.00000 0.42082 0.00000 0.00000 0.00000 -0.05668 0.00000 0.00000 -0.05668 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0113 0.0000 0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73063 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86507 *10**21 V / m**2 V20 TOT/SRF= 3.84030 0.02141 V22 TOT/SRF= -6.64787 -0.03676 V22M TOT/SRF= 0.00621 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86507 0.00621 0.00000 -8.86507 0.00000 0.00000 0.00621 4.43067 0.00000 0.00000 4.43067 0.00000 0.00000 0.00000 4.43440 0.00000 0.00000 4.43440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00042 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.496 -460.483 3.530 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752838E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432703E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432703E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106564E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106564E-04 :DEN : DENSITY INTEGRALS = -24452.43864605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13290 -0.35555 -0.77735 v5,v5c,v5x -1.13290 -0.35555 -0.77735 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65647 v5,v5c,v5x -0.46384 0.19262 -0.65647 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855577 -3.3833780 -3.3832075 -3.3827499 -3.3798330 :EIG00006: -3.3775100 -3.3772853 -3.3767988 -3.3745487 -3.3739822 :EIG00011: -3.3721978 -3.3716425 -2.0354022 -2.0353742 -2.0352107 :EIG00016: -2.0351850 -2.0351787 -2.0351690 -2.0351081 -2.0350875 :EIG00021: -2.0350798 -2.0350737 -2.0348692 -2.0348665 -2.0343661 :EIG00026: -2.0343435 -2.0342612 -2.0341288 -2.0341031 -2.0340318 :EIG00031: -2.0339660 -2.0339573 -1.4891271 -1.4795698 -0.4320743 :EIG00036: -0.4315038 -0.4264844 -0.3869219 -0.3812765 -0.3812543 :EIG00041: -0.3419025 -0.2418278 -0.2244487 -0.2045581 0.1543790 :EIG00046: 0.1706678 0.1809842 0.2735819 0.2857695 0.2868023 :EIG00051: 0.2946574 0.2981083 0.3246917 0.3378889 0.3538952 :EIG00056: 0.3541056 0.3695929 0.3705657 0.3829077 0.3874926 :EIG00061: 0.4282639 0.4306259 0.4333481 0.4397425 0.4523473 :EIG00066: 0.4539323 0.4715829 0.4724287 0.4914796 0.4922987 :EIG00071: 0.5136028 0.5353008 0.5449157 0.5869031 0.6931205 :EIG00076: 0.6994522 0.7001692 0.7528580 0.7658603 0.8219666 :EIG00081: 0.8270456 0.8528980 0.8782712 0.9330837 0.9332625 :EIG00086: 0.9360172 0.9392576 0.9505096 0.9715065 0.9797634 :EIG00091: 1.0262163 1.0986276 1.0986983 1.1015276 1.1042235 :EIG00096: 1.1232691 1.1326261 1.1529430 1.1537643 1.1555611 :EIG00101: 1.1589694 1.1612912 1.1613053 1.1732171 1.1770791 :EIG00106: 1.1800474 1.1881102 1.2072195 1.2074109 1.2369520 :EIG00111: 1.2593544 1.2718039 1.3118464 1.3766509 1.3766555 :EIG00116: 1.4440752 1.4456310 1.4811811 1.4994944 1.5049188 :EIG00121: 1.5087399 1.5298767 1.5414712 1.5598921 1.5601169 :EIG00126: 1.5625266 1.5994644 1.6129074 1.6332186 1.6387838 :EIG00131: 1.7227066 1.7299022 1.7595919 1.7950906 1.8680788 :EIG00136: 1.8791107 1.9227537 1.9344572 1.9359542 1.9970787 :EIG00141: 1.9971759 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386228 0.416379 2.00000000 :BAN00061: 61 0.399108 0.431534 2.00000000 :BAN00062: 62 0.414072 0.434332 2.00000000 :BAN00063: 63 0.415675 0.448370 2.00000000 :BAN00064: 64 0.416997 0.453616 2.00000000 :BAN00065: 65 0.424674 0.468776 2.00000000 :BAN00066: 66 0.426148 0.471250 2.00000000 :BAN00067: 67 0.436135 0.479074 2.00000000 :BAN00068: 68 0.436894 0.494850 1.93458842 :BAN00069: 69 0.477111 0.568714 0.06336080 :BAN00070: 70 0.482612 0.573648 0.00205078 :BAN00071: 71 0.507351 0.597842 0.00000000 :BAN00072: 72 0.513580 0.604040 0.00000000 :BAN00073: 73 0.534855 0.631181 0.00000000 :BAN00074: 74 0.544934 0.633514 0.00000000 :BAN00075: 75 0.584251 0.693120 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92787 0.22763 0.70024 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8982 0.0264 2.1549 2.1513 2.1212 1.4032 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8227 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67344 -0.97030 1.64374 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31541 2.19255 0.42448 -0.10907 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062394 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82608 -0.69503 4.43173 4.39435 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000342229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139233448 Ry :2S 001: 2S -59.079665044 Ry :2PP001: 2P* -50.880890910 Ry :2P 001: 2P -49.965753792 Ry :3S 001: 3S -5.844079345 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137685854 Ry :2S 002: 2S -59.077602499 Ry :2PP002: 2P* -50.878895036 Ry :2P 002: 2P -49.963752279 Ry :3S 002: 3S -5.841885989 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.141 393.134 -2.325 0.000 :1S 003: 1S -858.596937177 Ry :2S 003: 2S -108.076662097 Ry :2PP003: 2P* -96.557140959 Ry :2P 003: 2P -93.875376257 Ry :3S 003: 3S -12.950708234 Ry :3PP003: 3P* -9.080301524 Ry :3P 003: 3P -8.710308849 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446729597 Ry :2S 004: 2S -430.952892248 Ry :2PP004: 2P* -406.070837308 Ry :2P 004: 2P -378.049607054 Ry :3S 004: 3S -90.137773020 Ry :3PP004: 3P* -79.675329501 Ry :3P 004: 3P -74.261865895 Ry :3DD004: 3D* -55.838724303 Ry :3D 004: 3D -54.683428898 Ry :4S 004: 4S -16.850257202 Ry :4PP004: 4P* -13.046762016 Ry :4P 004: 4P -11.909286925 Ry :4DD004: 4D* -5.688016720 Ry :4D 004: 4D -5.494921293 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110953 0.000000 14798.370839 14804.481792 :RTO002: 2 6.101920 0.000000 14798.373792 14804.475713 :RTO003: 3 40.464956 0.000000 34820.804978 34861.269934 :RTO004: 4 272.510335 0.000000 320142.185466 320414.695801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4616000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0430877 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145824 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03943 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3847312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159024 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012344 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006393 :DIS : CHARGE DISTANCE ( 0.0118075 for atom 2 spin 1) 0.0032076 :BIG check (qbig,qrms,qtot) 0.394D-02 0.380D-02 0.321D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49874 DISTAN 0.167D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.481D-01 % :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.403D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Bounds 0.100D+00 0.200D+00 0.231D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 0.992 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.432D-02 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.539D-02 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.131D-01 ANGLE= 77.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3847233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159027 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604452 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94201061 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.360 -67.349 1.205 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.205 0.000 -67.349 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.205000000 0.000000000 -67.349000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92727 *10**21 V / m**2 V20 TOT/SRF= 0.80304 -0.02755 V22 TOT/SRF= -0.29046 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75409 0.00000 0.00000 -0.75409 0.00000 0.00000 0.00000 -0.17318 0.00000 0.00000 -0.17318 0.00000 0.00000 0.00000 0.92727 0.00000 0.00000 0.92727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62647 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89420 *10**21 V / m**2 V20 TOT/SRF= 0.77440 -0.02761 V22 TOT/SRF= -0.21462 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66172 0.00000 0.00000 -0.66172 0.00000 0.00000 0.00000 -0.23248 0.00000 0.00000 -0.23248 0.00000 0.00000 0.00000 0.89420 0.00000 0.00000 0.89420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.48002 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.42086 *10**21 V / m**2 V20 TOT/SRF= -0.04911 0.00204 V22 TOT/SRF= -0.39241 -0.00617 V22M TOT/SRF= -0.00884 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36405 -0.00884 0.00000 -0.36415 0.00000 0.00000 -0.00884 0.42076 0.00000 0.00000 0.42086 0.00000 0.00000 0.00000 -0.05670 0.00000 0.00000 -0.05670 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0113 0.0000 0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73053 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86475 *10**21 V / m**2 V20 TOT/SRF= 3.84032 0.02141 V22 TOT/SRF= -6.64753 -0.03676 V22M TOT/SRF= 0.00624 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86474 0.00624 0.00000 -8.86475 0.00000 0.00000 0.00624 4.43033 0.00000 0.00000 4.43033 0.00000 0.00000 0.00000 4.43442 0.00000 0.00000 4.43442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00046 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.493 -460.480 3.502 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752859E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432738E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432738E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106566E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106566E-04 :DEN : DENSITY INTEGRALS = -24452.43861083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13290 -0.35555 -0.77735 v5,v5c,v5x -1.13290 -0.35555 -0.77735 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65647 v5,v5c,v5x -0.46384 0.19262 -0.65647 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855559 -3.3833755 -3.3832092 -3.3827474 -3.3798311 :EIG00006: -3.3775117 -3.3772848 -3.3767984 -3.3745473 -3.3739809 :EIG00011: -3.3721973 -3.3716421 -2.0354034 -2.0353755 -2.0352119 :EIG00016: -2.0351862 -2.0351799 -2.0351702 -2.0351093 -2.0350887 :EIG00021: -2.0350810 -2.0350749 -2.0348704 -2.0348678 -2.0343673 :EIG00026: -2.0343447 -2.0342624 -2.0341300 -2.0341043 -2.0340330 :EIG00031: -2.0339672 -2.0339585 -1.4891275 -1.4795702 -0.4320747 :EIG00036: -0.4315042 -0.4264845 -0.3869221 -0.3812770 -0.3812548 :EIG00041: -0.3419018 -0.2418273 -0.2244481 -0.2045576 0.1543796 :EIG00046: 0.1706683 0.1809850 0.2735826 0.2857700 0.2868033 :EIG00051: 0.2946578 0.2981088 0.3246924 0.3378895 0.3538958 :EIG00056: 0.3541063 0.3695939 0.3705659 0.3829089 0.3874931 :EIG00061: 0.4282645 0.4306265 0.4333488 0.4397434 0.4523478 :EIG00066: 0.4539334 0.4715837 0.4724293 0.4914801 0.4922996 :EIG00071: 0.5136035 0.5353020 0.5449158 0.5869028 0.6931210 :EIG00076: 0.6994525 0.7001698 0.7528584 0.7658607 0.8219667 :EIG00081: 0.8270457 0.8528984 0.8782720 0.9330838 0.9332627 :EIG00086: 0.9360172 0.9392577 0.9505093 0.9715066 0.9797639 :EIG00091: 1.0262161 1.0986273 1.0986981 1.1015272 1.1042239 :EIG00096: 1.1232689 1.1326258 1.1529427 1.1537642 1.1555607 :EIG00101: 1.1589692 1.1612911 1.1613052 1.1732170 1.1770788 :EIG00106: 1.1800471 1.1881099 1.2072198 1.2074114 1.2369519 :EIG00111: 1.2593546 1.2718041 1.3118465 1.3766511 1.3766557 :EIG00116: 1.4440753 1.4456314 1.4811816 1.4994949 1.5049191 :EIG00121: 1.5087403 1.5298771 1.5414716 1.5598922 1.5601171 :EIG00126: 1.5625273 1.5994649 1.6129075 1.6332191 1.6387847 :EIG00131: 1.7227069 1.7299025 1.7595922 1.7950912 1.8680794 :EIG00136: 1.8791112 1.9227539 1.9344577 1.9359545 1.9970792 :EIG00141: 1.9971765 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386229 0.416380 2.00000000 :BAN00061: 61 0.399108 0.431535 2.00000000 :BAN00062: 62 0.414071 0.434332 2.00000000 :BAN00063: 63 0.415676 0.448371 2.00000000 :BAN00064: 64 0.416997 0.453617 2.00000000 :BAN00065: 65 0.424675 0.468777 2.00000000 :BAN00066: 66 0.426149 0.471252 2.00000000 :BAN00067: 67 0.436135 0.479075 2.00000000 :BAN00068: 68 0.436895 0.494851 1.93458844 :BAN00069: 69 0.477112 0.568714 0.06336117 :BAN00070: 70 0.482612 0.573649 0.00205039 :BAN00071: 71 0.507352 0.597843 0.00000000 :BAN00072: 72 0.513581 0.604040 0.00000000 :BAN00073: 73 0.534855 0.631181 0.00000000 :BAN00074: 74 0.544936 0.633514 0.00000000 :BAN00075: 75 0.584252 0.693121 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1183 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92694 0.22736 0.69958 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8982 0.0264 2.1549 2.1513 2.1212 1.4032 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8227 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67386 -0.97032 1.64418 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31540 2.19267 0.42453 -0.10913 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062397 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82603 -0.69509 4.43172 4.39431 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000338791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139229341 Ry :2S 001: 2S -59.079662283 Ry :2PP001: 2P* -50.880887991 Ry :2P 001: 2P -49.965750884 Ry :3S 001: 3S -5.844076702 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137685168 Ry :2S 002: 2S -59.077602366 Ry :2PP002: 2P* -50.878894814 Ry :2P 002: 2P -49.963752065 Ry :3S 002: 3S -5.841886986 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.140 393.133 -2.311 0.000 :1S 003: 1S -858.596941994 Ry :2S 003: 2S -108.076666056 Ry :2PP003: 2P* -96.557145098 Ry :2P 003: 2P -93.875380373 Ry :3S 003: 3S -12.950709586 Ry :3PP003: 3P* -9.080302859 Ry :3P 003: 3P -8.710310136 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446726179 Ry :2S 004: 2S -430.952889649 Ry :2PP004: 2P* -406.070834532 Ry :2P 004: 2P -378.049604338 Ry :3S 004: 3S -90.137771881 Ry :3PP004: 3P* -79.675328290 Ry :3P 004: 3P -74.261864751 Ry :3DD004: 3D* -55.838722970 Ry :3D 004: 3D -54.683427589 Ry :4S 004: 4S -16.850257178 Ry :4PP004: 4P* -13.046762013 Ry :4P 004: 4P -11.909286961 Ry :4DD004: 4D* -5.688016815 Ry :4D 004: 4D -5.494921399 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110936 0.000000 14798.370829 14804.481765 :RTO002: 2 6.101933 0.000000 14798.373769 14804.475702 :RTO003: 3 40.464960 0.000000 34820.805056 34861.270016 :RTO004: 4 272.510362 0.000000 320142.185264 320414.695626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4616124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431401 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145835 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03946 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3847233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159027 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0117665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012349 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006372 :DIS : CHARGE DISTANCE ( 0.0117665 for atom 2 spin 1) 0.0031963 :BIG check (qbig,qrms,qtot) 0.392D-02 0.378D-02 0.320D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49890 DISTAN 0.166D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.479D-01 % :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.378D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Bounds 0.101D+00 0.200D+00 0.296D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.777 RED 0.997 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.338D-02 :DIRP : |BROYD|= 0.659D-04 |PRATT|= 0.505D-02 ANGLE= 43.1 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.130D-01 ANGLE= 86.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3847012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159050 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604467 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94200873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.358 -67.347 1.191 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.191 0.000 -67.347 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.191000000 0.000000000 -67.347000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92751 *10**21 V / m**2 V20 TOT/SRF= 0.80325 -0.02755 V22 TOT/SRF= -0.29077 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75452 0.00000 0.00000 -0.75452 0.00000 0.00000 0.00000 -0.17299 0.00000 0.00000 -0.17299 0.00000 0.00000 0.00000 0.92751 0.00000 0.00000 0.92751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62698 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89393 *10**21 V / m**2 V20 TOT/SRF= 0.77416 -0.02761 V22 TOT/SRF= -0.21461 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66157 0.00000 0.00000 -0.66157 0.00000 0.00000 0.00000 -0.23235 0.00000 0.00000 -0.23235 0.00000 0.00000 0.00000 0.89393 0.00000 0.00000 0.89393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.48015 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.42097 *10**21 V / m**2 V20 TOT/SRF= -0.04921 0.00204 V22 TOT/SRF= -0.39247 -0.00617 V22M TOT/SRF= -0.00882 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36405 -0.00882 0.00000 -0.36415 0.00000 0.00000 -0.00882 0.42088 0.00000 0.00000 0.42097 0.00000 0.00000 0.00000 -0.05682 0.00000 0.00000 -0.05682 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0112 0.0000 0.0112 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73005 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86435 *10**21 V / m**2 V20 TOT/SRF= 3.84028 0.02141 V22 TOT/SRF= -6.64716 -0.03676 V22M TOT/SRF= 0.00631 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86435 0.00631 0.00000 -8.86435 0.00000 0.00000 0.00631 4.42997 0.00000 0.00000 4.42997 0.00000 0.00000 0.00000 4.43438 0.00000 0.00000 4.43438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.510 -460.497 3.513 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752876E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432728E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432728E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106562E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106562E-04 :DEN : DENSITY INTEGRALS = -24452.43839363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13290 -0.35555 -0.77735 v5,v5c,v5x -1.13290 -0.35555 -0.77735 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65647 v5,v5c,v5x -0.46384 0.19262 -0.65647 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855591 -3.3833766 -3.3832089 -3.3827486 -3.3798345 :EIG00006: -3.3775114 -3.3772853 -3.3767989 -3.3745509 -3.3739845 :EIG00011: -3.3721960 -3.3716407 -2.0354037 -2.0353758 -2.0352122 :EIG00016: -2.0351866 -2.0351802 -2.0351706 -2.0351096 -2.0350891 :EIG00021: -2.0350814 -2.0350752 -2.0348708 -2.0348681 -2.0343676 :EIG00026: -2.0343451 -2.0342627 -2.0341303 -2.0341047 -2.0340333 :EIG00031: -2.0339675 -2.0339588 -1.4891273 -1.4795700 -0.4320746 :EIG00036: -0.4315040 -0.4264845 -0.3869221 -0.3812768 -0.3812546 :EIG00041: -0.3419021 -0.2418275 -0.2244484 -0.2045578 0.1543791 :EIG00046: 0.1706680 0.1809845 0.2735821 0.2857693 0.2868027 :EIG00051: 0.2946576 0.2981085 0.3246914 0.3378890 0.3538953 :EIG00056: 0.3541058 0.3695932 0.3705649 0.3829083 0.3874922 :EIG00061: 0.4282639 0.4306262 0.4333480 0.4397426 0.4523466 :EIG00066: 0.4539326 0.4715828 0.4724287 0.4914793 0.4922989 :EIG00071: 0.5136023 0.5353013 0.5449147 0.5869027 0.6931207 :EIG00076: 0.6994521 0.7001694 0.7528580 0.7658603 0.8219664 :EIG00081: 0.8270453 0.8528980 0.8782713 0.9330835 0.9332625 :EIG00086: 0.9360171 0.9392575 0.9505094 0.9715064 0.9797633 :EIG00091: 1.0262161 1.0986275 1.0986983 1.1015273 1.1042236 :EIG00096: 1.1232691 1.1326261 1.1529430 1.1537643 1.1555610 :EIG00101: 1.1589694 1.1612913 1.1613054 1.1732169 1.1770791 :EIG00106: 1.1800474 1.1881102 1.2072194 1.2074112 1.2369520 :EIG00111: 1.2593544 1.2718039 1.3118464 1.3766510 1.3766556 :EIG00116: 1.4440752 1.4456310 1.4811814 1.4994946 1.5049188 :EIG00121: 1.5087399 1.5298768 1.5414714 1.5598921 1.5601170 :EIG00126: 1.5625267 1.5994646 1.6129074 1.6332186 1.6387843 :EIG00131: 1.7227067 1.7299023 1.7595918 1.7950907 1.8680790 :EIG00136: 1.8791108 1.9227537 1.9344575 1.9359542 1.9970787 :EIG00141: 1.9971760 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386228 0.416378 2.00000000 :BAN00061: 61 0.399107 0.431534 2.00000000 :BAN00062: 62 0.414072 0.434332 2.00000000 :BAN00063: 63 0.415675 0.448370 2.00000000 :BAN00064: 64 0.416997 0.453616 2.00000000 :BAN00065: 65 0.424674 0.468776 2.00000000 :BAN00066: 66 0.426148 0.471251 2.00000000 :BAN00067: 67 0.436135 0.479074 2.00000000 :BAN00068: 68 0.436894 0.494850 1.93458831 :BAN00069: 69 0.477111 0.568713 0.06336129 :BAN00070: 70 0.482612 0.573648 0.00205040 :BAN00071: 71 0.507351 0.597842 0.00000000 :BAN00072: 72 0.513580 0.604040 0.00000000 :BAN00073: 73 0.534854 0.631181 0.00000000 :BAN00074: 74 0.544935 0.633514 0.00000000 :BAN00075: 75 0.584251 0.693121 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92643 0.22721 0.69922 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8982 0.0264 2.1549 2.1513 2.1212 1.4031 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8227 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67397 -0.97043 1.64440 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31541 2.19252 0.42452 -0.10910 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062395 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82603 -0.69503 4.43172 4.39431 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000412225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139243467 Ry :2S 001: 2S -59.079671595 Ry :2PP001: 2P* -50.880897995 Ry :2P 001: 2P -49.965760827 Ry :3S 001: 3S -5.844079875 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137683455 Ry :2S 002: 2S -59.077600633 Ry :2PP002: 2P* -50.878893067 Ry :2P 002: 2P -49.963750319 Ry :3S 002: 3S -5.841886203 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.149 393.143 -2.317 0.000 :1S 003: 1S -858.596943617 Ry :2S 003: 2S -108.076667320 Ry :2PP003: 2P* -96.557146434 Ry :2P 003: 2P -93.875381699 Ry :3S 003: 3S -12.950709951 Ry :3PP003: 3P* -9.080303223 Ry :3P 003: 3P -8.710310486 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446723993 Ry :2S 004: 2S -430.952887828 Ry :2PP004: 2P* -406.070832635 Ry :2P 004: 2P -378.049602467 Ry :3S 004: 3S -90.137770656 Ry :3PP004: 3P* -79.675327035 Ry :3P 004: 3P -74.261863524 Ry :3DD004: 3D* -55.838721667 Ry :3D 004: 3D -54.683426296 Ry :4S 004: 4S -16.850256456 Ry :4PP004: 4P* -13.046761306 Ry :4P 004: 4P -11.909286277 Ry :4DD004: 4D* -5.688016177 Ry :4D 004: 4D -5.494920769 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110934 0.000000 14798.370983 14804.481917 :RTO002: 2 6.101935 0.000000 14798.373751 14804.475686 :RTO003: 3 40.464953 0.000000 34820.805083 34861.270036 :RTO004: 4 272.510320 0.000000 320142.185173 320414.695493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4615957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0430999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145813 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03943 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3847012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159050 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012396 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006393 :DIS : CHARGE DISTANCE ( 0.0118000 for atom 2 spin 1) 0.0032107 :BIG check (qbig,qrms,qtot) 0.393D-02 0.379D-02 0.321D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49899 DISTAN 0.166D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.480D-01 % :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.353D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.527 RED 1.003 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.811D-03 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.470D-02 ANGLE= 154.4 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.129D-01 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3847063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159049 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604475 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94201142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.365 -67.354 1.196 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.196 0.000 -67.354 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.196000000 0.000000000 -67.354000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92666 *10**21 V / m**2 V20 TOT/SRF= 0.80251 -0.02755 V22 TOT/SRF= -0.28978 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75311 0.00000 0.00000 -0.75311 0.00000 0.00000 0.00000 -0.17355 0.00000 0.00000 -0.17355 0.00000 0.00000 0.00000 0.92666 0.00000 0.00000 0.92666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62543 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89477 *10**21 V / m**2 V20 TOT/SRF= 0.77490 -0.02761 V22 TOT/SRF= -0.21467 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66205 0.00000 0.00000 -0.66205 0.00000 0.00000 0.00000 -0.23272 0.00000 0.00000 -0.23272 0.00000 0.00000 0.00000 0.89477 0.00000 0.00000 0.89477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47982 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.42085 *10**21 V / m**2 V20 TOT/SRF= -0.04907 0.00204 V22 TOT/SRF= -0.39242 -0.00617 V22M TOT/SRF= -0.00886 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36409 -0.00886 0.00000 -0.36419 0.00000 0.00000 -0.00886 0.42075 0.00000 0.00000 0.42085 0.00000 0.00000 0.00000 -0.05666 0.00000 0.00000 -0.05666 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0113 0.0000 0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73074 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86497 *10**21 V / m**2 V20 TOT/SRF= 3.84028 0.02141 V22 TOT/SRF= -6.64778 -0.03676 V22M TOT/SRF= 0.00623 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86497 0.00623 0.00000 -8.86497 0.00000 0.00000 0.00623 4.43059 0.00000 0.00000 4.43060 0.00000 0.00000 0.00000 4.43437 0.00000 0.00000 4.43437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.500 -460.486 3.542 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748257E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752842E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752842E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432686E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106547E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106547E-04 :DEN : DENSITY INTEGRALS = -24452.43867315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35555 -0.35555 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13290 -0.35555 -0.77735 v5,v5c,v5x -1.13290 -0.35555 -0.77735 :VZERY:v0,v0c,v0x -1.41105 -0.60215 -0.80890 v5,v5c,v5x -1.41105 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65646 v5,v5c,v5x -0.46384 0.19262 -0.65646 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855579 -3.3833778 -3.3832062 -3.3827498 -3.3798332 :EIG00006: -3.3775087 -3.3772845 -3.3767981 -3.3745487 -3.3739822 :EIG00011: -3.3721962 -3.3716409 -2.0354019 -2.0353740 -2.0352104 :EIG00016: -2.0351848 -2.0351784 -2.0351687 -2.0351079 -2.0350872 :EIG00021: -2.0350796 -2.0350734 -2.0348690 -2.0348663 -2.0343658 :EIG00026: -2.0343433 -2.0342609 -2.0341285 -2.0341029 -2.0340315 :EIG00031: -2.0339657 -2.0339570 -1.4891276 -1.4795703 -0.4320749 :EIG00036: -0.4315044 -0.4264850 -0.3869226 -0.3812771 -0.3812549 :EIG00041: -0.3419030 -0.2418283 -0.2244491 -0.2045585 0.1543785 :EIG00046: 0.1706674 0.1809838 0.2735817 0.2857696 0.2868023 :EIG00051: 0.2946569 0.2981078 0.3246918 0.3378887 0.3538950 :EIG00056: 0.3541053 0.3695928 0.3705660 0.3829080 0.3874928 :EIG00061: 0.4282641 0.4306254 0.4333485 0.4397425 0.4523478 :EIG00066: 0.4539327 0.4715833 0.4724286 0.4914797 0.4922988 :EIG00071: 0.5136031 0.5353012 0.5449161 0.5869023 0.6931201 :EIG00076: 0.6994521 0.7001690 0.7528574 0.7658599 0.8219659 :EIG00081: 0.8270451 0.8528976 0.8782709 0.9330830 0.9332618 :EIG00086: 0.9360165 0.9392570 0.9505089 0.9715058 0.9797630 :EIG00091: 1.0262156 1.0986270 1.0986978 1.1015269 1.1042230 :EIG00096: 1.1232685 1.1326255 1.1529425 1.1537638 1.1555605 :EIG00101: 1.1589689 1.1612907 1.1613048 1.1732164 1.1770785 :EIG00106: 1.1800469 1.1881096 1.2072189 1.2074103 1.2369515 :EIG00111: 1.2593537 1.2718034 1.3118458 1.3766503 1.3766549 :EIG00116: 1.4440746 1.4456304 1.4811805 1.4994939 1.5049181 :EIG00121: 1.5087393 1.5298762 1.5414705 1.5598915 1.5601163 :EIG00126: 1.5625262 1.5994639 1.6129068 1.6332181 1.6387832 :EIG00131: 1.7227060 1.7299015 1.7595913 1.7950899 1.8680782 :EIG00136: 1.8791100 1.9227531 1.9344565 1.9359535 1.9970780 :EIG00141: 1.9971752 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386228 0.416379 2.00000000 :BAN00061: 61 0.399108 0.431534 2.00000000 :BAN00062: 62 0.414073 0.434332 2.00000000 :BAN00063: 63 0.415675 0.448371 2.00000000 :BAN00064: 64 0.416998 0.453617 2.00000000 :BAN00065: 65 0.424674 0.468776 2.00000000 :BAN00066: 66 0.426148 0.471250 2.00000000 :BAN00067: 67 0.436135 0.479074 2.00000000 :BAN00068: 68 0.436895 0.494850 1.93458821 :BAN00069: 69 0.477111 0.568713 0.06336073 :BAN00070: 70 0.482612 0.573648 0.00205106 :BAN00071: 71 0.507351 0.597842 0.00000000 :BAN00072: 72 0.513581 0.604040 0.00000000 :BAN00073: 73 0.534855 0.631181 0.00000000 :BAN00074: 74 0.544935 0.633514 0.00000000 :BAN00075: 75 0.584251 0.693120 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92800 0.22759 0.70041 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8981 0.0264 2.1549 2.1513 2.1212 1.4031 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8227 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67344 -0.97041 1.64384 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31542 2.19248 0.42447 -0.10905 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062396 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82608 -0.69500 4.43173 4.39435 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999991 :SUM : SUM OF EIGENVALUES = -158.000333860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139236570 Ry :2S 001: 2S -59.079666415 Ry :2PP001: 2P* -50.880892513 Ry :2P 001: 2P -49.965755376 Ry :3S 001: 3S -5.844079553 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137684194 Ry :2S 002: 2S -59.077600677 Ry :2PP002: 2P* -50.878893230 Ry :2P 002: 2P -49.963750471 Ry :3S 002: 3S -5.841884507 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.143 393.136 -2.331 0.000 :1S 003: 1S -858.596936426 Ry :2S 003: 2S -108.076661472 Ry :2PP003: 2P* -96.557140310 Ry :2P 003: 2P -93.875375611 Ry :3S 003: 3S -12.950707935 Ry :3PP003: 3P* -9.080301231 Ry :3P 003: 3P -8.710308564 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446729777 Ry :2S 004: 2S -430.952892430 Ry :2PP004: 2P* -406.070837490 Ry :2P 004: 2P -378.049607236 Ry :3S 004: 3S -90.137773205 Ry :3PP004: 3P* -79.675329685 Ry :3P 004: 3P -74.261866080 Ry :3DD004: 3D* -55.838724487 Ry :3D 004: 3D -54.683429082 Ry :4S 004: 4S -16.850257441 Ry :4PP004: 4P* -13.046762261 Ry :4P 004: 4P -11.909287177 Ry :4DD004: 4D* -5.688016991 Ry :4D 004: 4D -5.494921567 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110954 0.000000 14798.370871 14804.481825 :RTO002: 2 6.101915 0.000000 14798.373785 14804.475699 :RTO003: 3 40.464945 0.000000 34820.804966 34861.269912 :RTO004: 4 272.510330 0.000000 320142.185459 320414.695789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4616212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0430557 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145834 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03942 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3847063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8159049 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604475 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012357 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006396 :DIS : CHARGE DISTANCE ( 0.0118350 for atom 2 spin 1) 0.0032140 :BIG check (qbig,qrms,qtot) 0.395D-02 0.381D-02 0.321D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49870 DISTAN 0.167D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.482D-01 % :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.331D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Bounds 0.100D+00 0.200D+00 0.841D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.314 RED 1.003 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.119D-02 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.442D-02 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.128D-01 ANGLE= 66.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3847901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587983 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158951 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94200953 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.361 -67.350 1.211 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.211 0.000 -67.350 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.211000000 0.000000000 -67.350000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51196E+00 :EFG001: EFG = 0.92692 *10**21 V / m**2 V20 TOT/SRF= 0.80273 -0.02755 V22 TOT/SRF= -0.28979 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75325 0.00000 0.00000 -0.75325 0.00000 0.00000 0.00000 -0.17367 0.00000 0.00000 -0.17367 0.00000 0.00000 0.00000 0.92692 0.00000 0.00000 0.92692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62528 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51265E+00 :EFG002: EFG = 0.89502 *10**21 V / m**2 V20 TOT/SRF= 0.77511 -0.02760 V22 TOT/SRF= -0.21459 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66210 0.00000 0.00000 -0.66210 0.00000 0.00000 0.00000 -0.23292 0.00000 0.00000 -0.23292 0.00000 0.00000 0.00000 0.89502 0.00000 0.00000 0.89502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47952 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29316E+00 :EFG003: EFG = 0.42065 *10**21 V / m**2 V20 TOT/SRF= -0.04902 0.00204 V22 TOT/SRF= -0.39225 -0.00617 V22M TOT/SRF= -0.00888 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36394 -0.00888 0.00000 -0.36404 0.00000 0.00000 -0.00888 0.42055 0.00000 0.00000 0.42065 0.00000 0.00000 0.00000 -0.05661 0.00000 0.00000 -0.05661 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0113 0.0000 0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73085 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.86549 *10**21 V / m**2 V20 TOT/SRF= 3.84038 0.02141 V22 TOT/SRF= -6.64824 -0.03676 V22M TOT/SRF= 0.00610 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86549 0.00610 0.00000 -8.86549 0.00000 0.00000 0.00610 4.43100 0.00000 0.00000 4.43100 0.00000 0.00000 0.00000 4.43449 0.00000 0.00000 4.43449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.484 -460.471 3.522 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752837E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432760E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432760E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106614E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106614E-04 :DEN : DENSITY INTEGRALS = -24452.43863619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35556 -0.35556 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60215 -0.60215 :VZERO:v0,v0c,v0x -1.13290 -0.35556 -0.77735 v5,v5c,v5x -1.13290 -0.35556 -0.77735 :VZERY:v0,v0c,v0x -1.41106 -0.60215 -0.80890 v5,v5c,v5x -1.41106 -0.60215 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65647 v5,v5c,v5x -0.46384 0.19262 -0.65647 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855568 -3.3833770 -3.3832064 -3.3827490 -3.3798321 :EIG00006: -3.3775088 -3.3772843 -3.3767979 -3.3745483 -3.3739819 :EIG00011: -3.3721978 -3.3716425 -2.0354027 -2.0353747 -2.0352112 :EIG00016: -2.0351855 -2.0351792 -2.0351694 -2.0351086 -2.0350879 :EIG00021: -2.0350803 -2.0350742 -2.0348697 -2.0348670 -2.0343665 :EIG00026: -2.0343440 -2.0342616 -2.0341292 -2.0341036 -2.0340323 :EIG00031: -2.0339665 -2.0339578 -1.4891259 -1.4795686 -0.4320729 :EIG00036: -0.4315024 -0.4264829 -0.3869205 -0.3812752 -0.3812531 :EIG00041: -0.3419010 -0.2418266 -0.2244475 -0.2045569 0.1543806 :EIG00046: 0.1706694 0.1809859 0.2735834 0.2857707 0.2868035 :EIG00051: 0.2946589 0.2981098 0.3246932 0.3378903 0.3538965 :EIG00056: 0.3541068 0.3695943 0.3705668 0.3829087 0.3874938 :EIG00061: 0.4282649 0.4306273 0.4333489 0.4397440 0.4523481 :EIG00066: 0.4539331 0.4715842 0.4724301 0.4914807 0.4922998 :EIG00071: 0.5136041 0.5353018 0.5449169 0.5869049 0.6931218 :EIG00076: 0.6994533 0.7001703 0.7528597 0.7658618 0.8219682 :EIG00081: 0.8270473 0.8528995 0.8782729 0.9330855 0.9332642 :EIG00086: 0.9360188 0.9392593 0.9505112 0.9715081 0.9797649 :EIG00091: 1.0262179 1.0986288 1.0986995 1.1015290 1.1042251 :EIG00096: 1.1232703 1.1326272 1.1529441 1.1537655 1.1555621 :EIG00101: 1.1589705 1.1612924 1.1613065 1.1732186 1.1770801 :EIG00106: 1.1800484 1.1881112 1.2072210 1.2074125 1.2369533 :EIG00111: 1.2593560 1.2718053 1.3118480 1.3766525 1.3766570 :EIG00116: 1.4440766 1.4456326 1.4811828 1.4994960 1.5049205 :EIG00121: 1.5087417 1.5298782 1.5414728 1.5598937 1.5601185 :EIG00126: 1.5625283 1.5994660 1.6129091 1.6332201 1.6387857 :EIG00131: 1.7227084 1.7299039 1.7595935 1.7950926 1.8680807 :EIG00136: 1.8791126 1.9227554 1.9344590 1.9359562 1.9970806 :EIG00141: 1.9971778 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386230 0.416380 2.00000000 :BAN00061: 61 0.399109 0.431535 2.00000000 :BAN00062: 62 0.414072 0.434333 2.00000000 :BAN00063: 63 0.415676 0.448371 2.00000000 :BAN00064: 64 0.416999 0.453617 2.00000000 :BAN00065: 65 0.424675 0.468777 2.00000000 :BAN00066: 66 0.426149 0.471251 2.00000000 :BAN00067: 67 0.436136 0.479075 2.00000000 :BAN00068: 68 0.436895 0.494851 1.93459063 :BAN00069: 69 0.477113 0.568715 0.06335889 :BAN00070: 70 0.482613 0.573650 0.00205048 :BAN00071: 71 0.507353 0.597844 0.00000000 :BAN00072: 72 0.513582 0.604041 0.00000000 :BAN00073: 73 0.534856 0.631182 0.00000000 :BAN00074: 74 0.544936 0.633515 0.00000000 :BAN00075: 75 0.584253 0.693122 0.00000000 Energy to separate low and high energystates: 0.10438 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92772 0.22774 0.69998 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8982 0.0264 2.1549 2.1513 2.1212 1.4032 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8227 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67337 -0.97010 1.64347 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31543 2.19257 0.42448 -0.10905 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062394 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4812 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82612 -0.69504 4.43176 4.39436 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000251765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139238379 Ry :2S 001: 2S -59.079667777 Ry :2PP001: 2P* -50.880893969 Ry :2P 001: 2P -49.965756822 Ry :3S 001: 3S -5.844078731 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137684461 Ry :2S 002: 2S -59.077601317 Ry :2PP002: 2P* -50.878893818 Ry :2P 002: 2P -49.963751064 Ry :3S 002: 3S -5.841885283 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.135 393.128 -2.321 0.000 :1S 003: 1S -858.596938310 Ry :2S 003: 2S -108.076663044 Ry :2PP003: 2P* -96.557141935 Ry :2P 003: 2P -93.875377229 Ry :3S 003: 3S -12.950708818 Ry :3PP003: 3P* -9.080302095 Ry :3P 003: 3P -8.710309409 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446730318 Ry :2S 004: 2S -430.952892782 Ry :2PP004: 2P* -406.070837882 Ry :2P 004: 2P -378.049607615 Ry :3S 004: 3S -90.137773197 Ry :3PP004: 3P* -79.675329696 Ry :3P 004: 3P -74.261866072 Ry :3DD004: 3D* -55.838724529 Ry :3D 004: 3D -54.683429118 Ry :4S 004: 4S -16.850256950 Ry :4PP004: 4P* -13.046761744 Ry :4P 004: 4P -11.909286628 Ry :4DD004: 4D* -5.688016358 Ry :4D 004: 4D -5.494920922 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110943 0.000000 14798.370920 14804.481863 :RTO002: 2 6.101922 0.000000 14798.373784 14804.475706 :RTO003: 3 40.464990 0.000000 34820.804992 34861.269982 :RTO004: 4 272.510378 0.000000 320142.185533 320414.695911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4615784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0430977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145837 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03944 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3847901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587983 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158951 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0117971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012264 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006362 :DIS : CHARGE DISTANCE ( 0.0117971 for atom 2 spin 1) 0.0032024 :BIG check (qbig,qrms,qtot) 0.393D-02 0.379D-02 0.320D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49882 DISTAN 0.167D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.480D-01 % :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Bounds 0.100D+00 0.200D+00 0.376D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.138 RED 0.997 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.266D-02 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.419D-02 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.404D-03 |PRATT|= 0.127D-01 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3849841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587743 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158732 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94201278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.354 -67.343 1.201 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.201 0.000 -67.343 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.201000000 0.000000000 -67.343000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51197E+00 :EFG001: EFG = 0.92749 *10**21 V / m**2 V20 TOT/SRF= 0.80323 -0.02755 V22 TOT/SRF= -0.28953 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75328 0.00000 0.00000 -0.75328 0.00000 0.00000 0.00000 -0.17421 0.00000 0.00000 -0.17421 0.00000 0.00000 0.00000 0.92749 0.00000 0.00000 0.92749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62434 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51266E+00 :EFG002: EFG = 0.89613 *10**21 V / m**2 V20 TOT/SRF= 0.77607 -0.02760 V22 TOT/SRF= -0.21436 -0.00063 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66242 0.00000 0.00000 -0.66242 0.00000 0.00000 0.00000 -0.23370 0.00000 0.00000 -0.23370 0.00000 0.00000 0.00000 0.89613 0.00000 0.00000 0.89613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.47842 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29317E+00 :EFG003: EFG = 0.42023 *10**21 V / m**2 V20 TOT/SRF= -0.04898 0.00203 V22 TOT/SRF= -0.39186 -0.00617 V22M TOT/SRF= -0.00887 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36358 -0.00887 0.00000 -0.36368 0.00000 0.00000 -0.00887 0.42013 0.00000 0.00000 0.42023 0.00000 0.00000 0.00000 -0.05656 0.00000 0.00000 -0.05656 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0113 0.0000 0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.73083 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17245E+00 :EFG004: EFG = -8.86628 *10**21 V / m**2 V20 TOT/SRF= 3.84054 0.02141 V22 TOT/SRF= -6.64894 -0.03676 V22M TOT/SRF= 0.00586 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86627 0.00586 0.00000 -8.86628 0.00000 0.00000 0.00586 4.43160 0.00000 0.00000 4.43161 0.00000 0.00000 0.00000 4.43467 0.00000 0.00000 4.43467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00035 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.442 -460.429 3.478 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752857E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432938E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432938E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106768E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2106768E-04 :DEN : DENSITY INTEGRALS = -24452.43844983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35556 -0.35556 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60216 -0.60216 :VZERO:v0,v0c,v0x -1.13292 -0.35556 -0.77735 v5,v5c,v5x -1.13292 -0.35556 -0.77735 :VZERY:v0,v0c,v0x -1.41107 -0.60216 -0.80890 v5,v5c,v5x -1.41107 -0.60216 -0.80890 :VZERX:v0,v0c,v0x -0.46384 0.19262 -0.65647 v5,v5c,v5x -0.46384 0.19262 -0.65647 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3855556 -3.3833778 -3.3832081 -3.3827498 -3.3798309 :EIG00006: -3.3775106 -3.3772862 -3.3767998 -3.3745500 -3.3739835 :EIG00011: -3.3722052 -3.3716499 -2.0354034 -2.0353754 -2.0352119 :EIG00016: -2.0351863 -2.0351799 -2.0351700 -2.0351092 -2.0350886 :EIG00021: -2.0350809 -2.0350748 -2.0348703 -2.0348676 -2.0343671 :EIG00026: -2.0343446 -2.0342623 -2.0341299 -2.0341043 -2.0340330 :EIG00031: -2.0339671 -2.0339584 -1.4891212 -1.4795639 -0.4320674 :EIG00036: -0.4314971 -0.4264775 -0.3869150 -0.3812699 -0.3812479 :EIG00041: -0.3418965 -0.2418225 -0.2244435 -0.2045528 0.1543852 :EIG00046: 0.1706739 0.1809902 0.2735869 0.2857722 0.2868046 :EIG00051: 0.2946639 0.2981143 0.3246949 0.3378936 0.3538995 :EIG00056: 0.3541095 0.3695959 0.3705673 0.3829083 0.3874949 :EIG00061: 0.4282650 0.4306320 0.4333475 0.4397463 0.4523470 :EIG00066: 0.4539311 0.4715850 0.4724329 0.4914819 0.4923005 :EIG00071: 0.5136044 0.5353013 0.5449170 0.5869115 0.6931258 :EIG00076: 0.6994555 0.7001724 0.7528655 0.7658659 0.8219735 :EIG00081: 0.8270525 0.8529034 0.8782772 0.9330914 0.9332702 :EIG00086: 0.9360245 0.9392648 0.9505172 0.9715136 0.9797692 :EIG00091: 1.0262238 1.0986335 1.0987044 1.1015349 1.1042299 :EIG00096: 1.1232749 1.1326320 1.1529486 1.1537699 1.1555667 :EIG00101: 1.1589751 1.1612971 1.1613112 1.1732242 1.1770846 :EIG00106: 1.1800528 1.1881156 1.2072260 1.2074175 1.2369580 :EIG00111: 1.2593614 1.2718098 1.3118535 1.3766577 1.3766622 :EIG00116: 1.4440816 1.4456376 1.4811884 1.4995007 1.5049265 :EIG00121: 1.5087474 1.5298827 1.5414781 1.5598990 1.5601238 :EIG00126: 1.5625329 1.5994709 1.6129146 1.6332246 1.6387913 :EIG00131: 1.7227142 1.7299093 1.7595988 1.7950988 1.8680866 :EIG00136: 1.8791187 1.9227609 1.9344651 1.9359622 1.9970865 :EIG00141: 1.9971838 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386231 0.416380 2.00000000 :BAN00061: 61 0.399109 0.431533 2.00000000 :BAN00062: 62 0.414069 0.434334 2.00000000 :BAN00063: 63 0.415677 0.448371 2.00000000 :BAN00064: 64 0.416999 0.453615 2.00000000 :BAN00065: 65 0.424674 0.468779 2.00000000 :BAN00066: 66 0.426148 0.471253 2.00000000 :BAN00067: 67 0.436135 0.479075 2.00000000 :BAN00068: 68 0.436894 0.494853 1.93459733 :BAN00069: 69 0.477115 0.568719 0.06335357 :BAN00070: 70 0.482613 0.573653 0.00204910 :BAN00071: 71 0.507354 0.597846 0.00000000 :BAN00072: 72 0.513582 0.604044 0.00000000 :BAN00073: 73 0.534856 0.631184 0.00000000 :BAN00074: 74 0.544935 0.633517 0.00000000 :BAN00075: 75 0.584254 0.693126 0.00000000 Energy to separate low and high energystates: 0.10439 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48335 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4316 5.4587 0.0264 2.1523 2.1557 2.1236 1.1657 1.0772 1.0788 1.1184 1.0187 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0881 -0.2995 6.0621 -3.3409 0.0758 -0.2830 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3695 0.2872 5.3829 0.4212 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ001: -0.92705 0.22930 0.69775 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.752241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3932 6.4275 6.8983 0.0264 2.1549 2.1513 2.1212 1.4032 1.2568 1.4748 1.3615 1.4019 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2995 6.0619 -3.3389 0.0754 -0.2832 0.0062 -0.5009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3054 0.2538 0.3656 0.2879 6.8228 0.4027 0.0202 0.3275 VXX VYY VZZ UP TO R :VZZ002: -0.67314 -0.96845 1.64158 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815940 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1946 1.591310.0175 0.0103 0.5307 0.5293 0.5313 2.0048 2.0044 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2603 0.0175 -0.3879 9.9596 -2.0346 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2845 1.5738 0.2886 0.0578 0.3930 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31497 2.19266 0.42455 -0.10958 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062399 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2075 0.0243 1.6554 1.6432 1.6432 0.0446 0.0416 0.0472 0.0466 0.0276 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4811 4.7509 -0.3991 0.0053 -0.2768 0.0009 -0.2777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2792 0.1910 0.2836 0.2022 0.3432 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82610 -0.69513 4.43187 4.39422 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -158.000128267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139245068 Ry :2S 001: 2S -59.079673301 Ry :2PP001: 2P* -50.880899723 Ry :2P 001: 2P -49.965762552 Ry :3S 001: 3S -5.844079075 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137690529 Ry :2S 002: 2S -59.077607322 Ry :2PP002: 2P* -50.878899848 Ry :2P 002: 2P -49.963757092 Ry :3S 002: 3S -5.841889665 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.110 393.104 -2.297 0.000 :1S 003: 1S -858.596940843 Ry :2S 003: 2S -108.076664960 Ry :2PP003: 2P* -96.557143947 Ry :2P 003: 2P -93.875379229 Ry :3S 003: 3S -12.950709783 Ry :3PP003: 3P* -9.080303023 Ry :3P 003: 3P -8.710310306 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446732550 Ry :2S 004: 2S -430.952894272 Ry :2PP004: 2P* -406.070839536 Ry :2P 004: 2P -378.049609213 Ry :3S 004: 3S -90.137773207 Ry :3PP004: 3P* -79.675329780 Ry :3P 004: 3P -74.261866081 Ry :3DD004: 3D* -55.838724744 Ry :3D 004: 3D -54.683429307 Ry :4S 004: 4S -16.850255240 Ry :4PP004: 4P* -13.046759959 Ry :4P 004: 4P -11.909284743 Ry :4DD004: 4D* -5.688014242 Ry :4D 004: 4D -5.494918770 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110935 0.000000 14798.371041 14804.481976 :RTO002: 2 6.101951 0.000000 14798.373831 14804.475782 :RTO003: 3 40.465082 0.000000 34820.805034 34861.270116 :RTO004: 4 272.510473 0.000000 320142.185800 320414.696274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4614377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0432062 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145782 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.03948 0.99989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3849841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0587743 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8158732 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0604259 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0116957 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006220 :DIS : CHARGE DISTANCE ( 0.0116957 for atom 2 spin 1) 0.0031764 :BIG check (qbig,qrms,qtot) 0.390D-02 0.376D-02 0.318D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.49922 DISTAN 0.165D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.476D-01 % :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Bounds 0.101D+00 0.200D+00 0.573D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.997 RED 0.991 PRED 0.003 NEXT 0.174 :INFO : DMIXM and Projections 0.101D+00 0.174D+00 :DIRP : |BROYD|= 0.280D-01 |PRATT|= 0.400D-02 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.377D-01 |PRATT|= 0.126D-01 ANGLE= 63.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4037874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8137844 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94204027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.335 -67.325 1.181 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.181 0.000 -67.325 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.181000000 0.000000000 -67.325000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51282E+00 :EFG001: EFG = 0.98787 *10**21 V / m**2 V20 TOT/SRF= 0.85552 -0.02726 V22 TOT/SRF= -0.27949 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77342 0.00000 0.00000 -0.77342 0.00000 0.00000 0.00000 -0.21444 0.00000 0.00000 -0.21444 0.00000 0.00000 0.00000 0.98787 0.00000 0.00000 0.98787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56584 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51297E+00 :EFG002: EFG = 0.98414 *10**21 V / m**2 V20 TOT/SRF= 0.85229 -0.02709 V22 TOT/SRF= -0.19294 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68501 0.00000 0.00000 -0.68501 0.00000 0.00000 0.00000 -0.29912 0.00000 0.00000 -0.29912 0.00000 0.00000 0.00000 0.98414 0.00000 0.00000 0.98414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39211 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29372E+00 :EFG003: EFG = 0.38350 *10**21 V / m**2 V20 TOT/SRF= -0.05081 0.00192 V22 TOT/SRF= -0.35408 -0.00623 V22M TOT/SRF= -0.00809 -0.00015 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32474 -0.00809 0.00000 -0.32483 0.00000 0.00000 -0.00809 0.38341 0.00000 0.00000 0.38350 0.00000 0.00000 0.00000 -0.05867 0.00000 0.00000 -0.05867 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0114 0.0000 0.0114 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.7 :ETA003: ASYMM. ETA = 0.69401 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17327E+00 :EFG004: EFG = -8.94024 *10**21 V / m**2 V20 TOT/SRF= 3.85358 0.02137 V22 TOT/SRF= -6.71535 -0.03685 V22M TOT/SRF= -0.01696 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.94021 -0.01696 0.00000 -8.94024 0.00000 0.00000 -0.01696 4.49049 0.00000 0.00000 4.49051 0.00000 0.00000 0.00000 4.44973 0.00000 0.00000 4.44973 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00456 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.578 -458.577 -0.459 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3449749E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3449749E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2122918E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2122918E-04 :DEN : DENSITY INTEGRALS = -24452.43150588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35643 -0.35643 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60284 -0.60284 :VZERO:v0,v0c,v0x -1.13420 -0.35643 -0.77777 v5,v5c,v5x -1.13420 -0.35643 -0.77777 :VZERY:v0,v0c,v0x -1.41207 -0.60284 -0.80923 v5,v5c,v5x -1.41207 -0.60284 -0.80923 :VZERX:v0,v0c,v0x -0.46403 0.19260 -0.65663 v5,v5c,v5x -0.46403 0.19260 -0.65663 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3854981 -3.3835077 -3.3835012 -3.3828720 -3.3797734 :EIG00006: -3.3778165 -3.3775454 -3.3770609 -3.3747507 -3.3741826 :EIG00011: -3.3729883 -3.3724356 -2.0354876 -2.0354505 -2.0352962 :EIG00016: -2.0352705 -2.0352642 -2.0352405 -2.0351780 -2.0351657 :EIG00021: -2.0351562 -2.0351501 -2.0349410 -2.0349383 -2.0344373 :EIG00026: -2.0344174 -2.0343377 -2.0342044 -2.0341807 -2.0341146 :EIG00031: -2.0340463 -2.0340358 -1.4885594 -1.4790052 -0.4314411 :EIG00036: -0.4308862 -0.4258815 -0.3862989 -0.3806571 -0.3806519 :EIG00041: -0.3414912 -0.2414505 -0.2240877 -0.2041691 0.1547812 :EIG00046: 0.1710998 0.1813593 0.2738622 0.2858577 0.2868692 :EIG00051: 0.2951540 0.2985302 0.3247748 0.3381693 0.3541371 :EIG00056: 0.3543269 0.3696936 0.3705393 0.3828123 0.3875188 :EIG00061: 0.4282486 0.4310644 0.4331627 0.4399057 0.4521632 :EIG00066: 0.4536895 0.4715708 0.4726471 0.4915335 0.4923156 :EIG00071: 0.5135543 0.5351909 0.5448583 0.5876217 0.6934989 :EIG00076: 0.6996573 0.7003685 0.7534149 0.7662644 0.8225256 :EIG00081: 0.8275645 0.8532601 0.8786429 0.9336904 0.9338784 :EIG00086: 0.9366146 0.9398318 0.9511801 0.9720767 0.9801539 :EIG00091: 1.0268786 1.0991913 1.0992681 1.1021890 1.1046818 :EIG00096: 1.1238102 1.1331975 1.1534985 1.1542616 1.1561236 :EIG00101: 1.1595167 1.1618323 1.1618513 1.1738275 1.1776367 :EIG00106: 1.1806017 1.1886486 1.2076991 1.2078973 1.2374933 :EIG00111: 1.2599134 1.2722467 1.3124172 1.3771893 1.3771928 :EIG00116: 1.4445828 1.4461135 1.4817209 1.4999455 1.5055162 :EIG00121: 1.5092809 1.5303167 1.5420014 1.5604532 1.5606833 :EIG00126: 1.5629392 1.5999268 1.6134941 1.6336223 1.6392824 :EIG00131: 1.7232921 1.7304688 1.7601083 1.7956741 1.8686440 :EIG00136: 1.8796897 1.9233216 1.9350507 1.9365529 1.9976419 :EIG00141: 1.9977502 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386314 0.416412 2.00000000 :BAN00061: 61 0.399119 0.431349 2.00000000 :BAN00062: 62 0.413680 0.434371 2.00000000 :BAN00063: 63 0.415625 0.448244 2.00000000 :BAN00064: 64 0.416912 0.453375 2.00000000 :BAN00065: 65 0.424557 0.468911 2.00000000 :BAN00066: 66 0.426011 0.471416 2.00000000 :BAN00067: 67 0.436024 0.479010 2.00000000 :BAN00068: 68 0.436724 0.494961 1.93509188 :BAN00069: 69 0.477310 0.569081 0.06298973 :BAN00070: 70 0.482645 0.573974 0.00191839 :BAN00071: 71 0.507462 0.598122 0.00000000 :BAN00072: 72 0.513534 0.604330 0.00000000 :BAN00073: 73 0.534777 0.631358 0.00000000 :BAN00074: 74 0.544845 0.633697 0.00000000 :BAN00075: 75 0.584348 0.693499 0.00000000 Energy to separate low and high energystates: 0.10478 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48337 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.320041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4312 5.4583 0.0264 2.1521 2.1556 2.1235 1.1665 1.0766 1.0765 1.1196 1.0190 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2991 6.0620 -3.3410 0.0758 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3692 0.2874 5.3825 0.4212 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ001: -0.85640 0.29673 0.55968 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.762326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4275 6.9082 0.0264 2.1549 2.1513 2.1213 1.4060 1.2578 1.4757 1.3647 1.4040 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0620 -3.3394 0.0756 -0.2827 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2541 0.3655 0.2881 6.8326 0.4026 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.65114 -0.86658 1.51772 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815494 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590810.0174 0.0103 0.5306 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2599 0.0175 -0.3873 9.9596 -2.0347 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2848 1.5733 0.2888 0.0577 0.3930 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31337 2.21836 0.42548 -0.11210 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061454 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2066 0.0243 1.6554 1.6432 1.6432 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7510 -0.3985 0.0053 -0.2764 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2794 0.1908 0.2838 0.2013 0.3432 0.0234 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83347 -0.70440 4.43664 4.39683 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.991135470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139820864 Ry :2S 001: 2S -59.080163218 Ry :2PP001: 2P* -50.881407391 Ry :2P 001: 2P -49.966268352 Ry :3S 001: 3S -5.844136024 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138326553 Ry :2S 002: 2S -59.078264598 Ry :2PP002: 2P* -50.879555499 Ry :2P 002: 2P -49.964412859 Ry :3S 002: 3S -5.842426810 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.041 392.041 -0.187 0.000 :1S 003: 1S -858.597216905 Ry :2S 003: 2S -108.076876614 Ry :2PP003: 2P* -96.557365793 Ry :2P 003: 2P -93.875599770 Ry :3S 003: 3S -12.950817116 Ry :3PP003: 3P* -9.080406776 Ry :3P 003: 3P -8.710410905 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446705423 Ry :2S 004: 2S -430.952813074 Ry :2PP004: 2P* -406.070770274 Ry :2P 004: 2P -378.049535911 Ry :3S 004: 3S -90.137583986 Ry :3PP004: 3P* -79.675145995 Ry :3P 004: 3P -74.261676825 Ry :3DD004: 3D* -55.838550495 Ry :3D 004: 3D -54.683253147 Ry :4S 004: 4S -16.849939695 Ry :4PP004: 4P* -13.046438731 Ry :4P 004: 4P -11.908956037 Ry :4DD004: 4D* -5.687667581 Ry :4D 004: 4D -5.494569405 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.109797 0.000000 14798.381187 14804.490984 :RTO002: 2 6.104560 0.000000 14798.377548 14804.482109 :RTO003: 3 40.474050 0.000000 34820.809421 34861.283471 :RTO004: 4 272.511479 0.000000 320142.205466 320414.716945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4461837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0559764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8140279 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0586603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04360 0.99987 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4037874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8137844 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002820 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004396 :DIS : CHARGE DISTANCE ( 0.0022160 for atom 1 spin 1) 0.0007605 :BIG check (qbig,qrms,qtot) 0.739D-03 0.749D-03 0.761D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53853 DISTAN 0.265D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.950D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.030 RED 0.196 PRED 0.174 NEXT 0.983 :INFO : DMIXM and Projections 0.102D+00 0.983D+00 :DIRP : |BROYD|= 0.833D-03 |PRATT|= 0.653D-03 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.249D-02 |PRATT|= 0.249D-02 ANGLE= 12.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4036500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563164 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138106 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94441203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.539 -66.536 -0.646 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.646 0.000 -66.536 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.646000000 0.000000000 -66.536000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51285E+00 :EFG001: EFG = 0.99549 *10**21 V / m**2 V20 TOT/SRF= 0.86212 -0.02720 V22 TOT/SRF= -0.28325 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78099 0.00000 0.00000 -0.78099 0.00000 0.00000 0.00000 -0.21450 0.00000 0.00000 -0.21450 0.00000 0.00000 0.00000 0.99549 0.00000 0.00000 0.99549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56906 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51298E+00 :EFG002: EFG = 0.98374 *10**21 V / m**2 V20 TOT/SRF= 0.85194 -0.02706 V22 TOT/SRF= -0.19118 -0.00074 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68304 0.00000 0.00000 -0.68304 0.00000 0.00000 0.00000 -0.30069 0.00000 0.00000 -0.30069 0.00000 0.00000 0.00000 0.98374 0.00000 0.00000 0.98374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.38867 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29374E+00 :EFG003: EFG = 0.38597 *10**21 V / m**2 V20 TOT/SRF= -0.05305 0.00194 V22 TOT/SRF= -0.35527 -0.00624 V22M TOT/SRF= -0.00717 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32465 -0.00717 0.00000 -0.32472 0.00000 0.00000 -0.00717 0.38590 0.00000 0.00000 0.38597 0.00000 0.00000 0.00000 -0.06125 0.00000 0.00000 -0.06125 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0101 0.0000 0.0101 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.68260 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.93314 *10**21 V / m**2 V20 TOT/SRF= 3.85208 0.02138 V22 TOT/SRF= -6.70913 -0.03685 V22M TOT/SRF= -0.01596 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.93312 -0.01596 0.00000 -8.93314 0.00000 0.00000 -0.01596 4.48513 0.00000 0.00000 4.48515 0.00000 0.00000 0.00000 4.44799 0.00000 0.00000 4.44799 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.207 -458.207 -0.083 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3449166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3449166E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123343E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123343E-04 :DEN : DENSITY INTEGRALS = -24452.45232305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35638 -0.35638 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60284 -0.60284 :VZERO:v0,v0c,v0x -1.13415 -0.35638 -0.77778 v5,v5c,v5x -1.13415 -0.35638 -0.77778 :VZERY:v0,v0c,v0x -1.41208 -0.60284 -0.80924 v5,v5c,v5x -1.41208 -0.60284 -0.80924 :VZERX:v0,v0c,v0x -0.46403 0.19260 -0.65663 v5,v5c,v5x -0.46403 0.19260 -0.65663 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852425 -3.3834845 -3.3833310 -3.3827010 -3.3795138 :EIG00006: -3.3777961 -3.3774346 -3.3769509 -3.3745243 -3.3739550 :EIG00011: -3.3729749 -3.3724234 -2.0354470 -2.0354108 -2.0352552 :EIG00016: -2.0352298 -2.0352232 -2.0352014 -2.0351379 -2.0351263 :EIG00021: -2.0351164 -2.0351100 -2.0349013 -2.0348987 -2.0343978 :EIG00026: -2.0343776 -2.0342976 -2.0341646 -2.0341409 -2.0340745 :EIG00031: -2.0340065 -2.0339961 -1.4885930 -1.4790390 -0.4314729 :EIG00036: -0.4309173 -0.4259033 -0.3863275 -0.3806901 -0.3806839 :EIG00041: -0.3414674 -0.2414231 -0.2240574 -0.2041451 0.1548176 :EIG00046: 0.1711266 0.1813999 0.2739323 0.2859273 0.2869359 :EIG00051: 0.2951701 0.2985575 0.3248816 0.3382239 0.3541859 :EIG00056: 0.3543773 0.3697642 0.3706289 0.3829057 0.3876022 :EIG00061: 0.4283191 0.4310889 0.4332527 0.4400046 0.4522736 :EIG00066: 0.4537959 0.4716938 0.4727221 0.4916063 0.4923910 :EIG00071: 0.5136830 0.5352967 0.5449595 0.5876014 0.6935276 :EIG00076: 0.6996963 0.7004052 0.7534228 0.7662808 0.8225205 :EIG00081: 0.8275698 0.8532789 0.8786706 0.9336866 0.9338728 :EIG00086: 0.9366077 0.9398283 0.9511549 0.9720673 0.9801560 :EIG00091: 1.0268568 1.0991611 1.0992373 1.1021590 1.1046908 :EIG00096: 1.1237849 1.1331682 1.1534658 1.1542470 1.1560900 :EIG00101: 1.1594890 1.1618101 1.1618286 1.1738044 1.1776038 :EIG00106: 1.1805663 1.1886166 1.2077065 1.2079032 1.2374705 :EIG00111: 1.2598990 1.2722530 1.3124048 1.3771920 1.3771949 :EIG00116: 1.4445844 1.4461074 1.4817245 1.4999451 1.5054858 :EIG00121: 1.5092917 1.5302966 1.5420047 1.5603992 1.5606280 :EIG00126: 1.5628186 1.5999235 1.6134858 1.6336259 1.6393025 :EIG00131: 1.7232679 1.7303753 1.7600235 1.7956563 1.8686509 :EIG00136: 1.8796827 1.9232562 1.9350563 1.9365618 1.9975664 :EIG00141: 1.9976731 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386394 0.416521 2.00000000 :BAN00061: 61 0.399204 0.431444 2.00000000 :BAN00062: 62 0.413686 0.434439 2.00000000 :BAN00063: 63 0.415722 0.448349 2.00000000 :BAN00064: 64 0.416989 0.453481 2.00000000 :BAN00065: 65 0.424653 0.469022 2.00000000 :BAN00066: 66 0.426105 0.471596 2.00000000 :BAN00067: 67 0.436110 0.479112 2.00000000 :BAN00068: 68 0.436786 0.495031 1.93511345 :BAN00069: 69 0.477389 0.569125 0.06294631 :BAN00070: 70 0.482717 0.574010 0.00192702 :BAN00071: 71 0.507531 0.598163 0.00000000 :BAN00072: 72 0.513663 0.604367 0.00000000 :BAN00073: 73 0.534877 0.631411 0.00000000 :BAN00074: 74 0.544950 0.633752 0.00000000 :BAN00075: 75 0.584416 0.693528 0.00000000 Energy to separate low and high energystates: 0.10482 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48345 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.316089 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4312 5.4543 0.0264 2.1521 2.1556 2.1235 1.1658 1.0761 1.0753 1.1190 1.0180 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2991 6.0620 -3.3407 0.0758 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3692 0.2875 5.3785 0.4213 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ001: -0.84839 0.30109 0.54730 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.764398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4275 6.9102 0.0264 2.1550 2.1513 2.1213 1.4064 1.2581 1.4761 1.3653 1.4044 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0620 -3.3394 0.0756 -0.2827 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2542 0.3655 0.2882 6.8347 0.4027 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.66019 -0.85702 1.51721 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815700 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.591010.0174 0.0103 0.5306 0.5292 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2599 0.0175 -0.3874 9.9596 -2.0347 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2848 1.5735 0.2889 0.0578 0.3931 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31282 2.22777 0.42792 -0.11510 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061688 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2068 0.0243 1.6555 1.6432 1.6432 0.0444 0.0414 0.0471 0.0465 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7510 -0.3986 0.0053 -0.2764 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2795 0.1909 0.2839 0.2015 0.3433 0.0234 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83056 -0.70750 4.43578 4.39479 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.983175584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139319913 Ry :2S 001: 2S -59.079712080 Ry :2PP001: 2P* -50.880947030 Ry :2P 001: 2P -49.965808853 Ry :3S 001: 3S -5.843865873 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138284853 Ry :2S 002: 2S -59.078237671 Ry :2PP002: 2P* -50.879526398 Ry :2P 002: 2P -49.964383946 Ry :3S 002: 3S -5.842419203 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.838 391.837 -0.390 0.000 :1S 003: 1S -858.597157190 Ry :2S 003: 2S -108.076819814 Ry :2PP003: 2P* -96.557308296 Ry :2P 003: 2P -93.875542366 Ry :3S 003: 3S -12.950775909 Ry :3PP003: 3P* -9.080365794 Ry :3P 003: 3P -8.710370290 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446692963 Ry :2S 004: 2S -430.952810299 Ry :2PP004: 2P* -406.070765469 Ry :2P 004: 2P -378.049531797 Ry :3S 004: 3S -90.137597799 Ry :3PP004: 3P* -79.675158981 Ry :3P 004: 3P -74.261690598 Ry :3DD004: 3D* -55.838562106 Ry :3D 004: 3D -54.683265039 Ry :4S 004: 4S -16.849968024 Ry :4PP004: 4P* -13.046467429 Ry :4P 004: 4P -11.908985325 Ry :4DD004: 4D* -5.687697851 Ry :4D 004: 4D -5.494599846 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.109552 0.000000 14798.377123 14804.486675 :RTO002: 2 6.104639 0.000000 14798.377137 14804.481775 :RTO003: 3 40.473556 0.000000 34820.808940 34861.282496 :RTO004: 4 272.514096 0.000000 320142.202954 320414.717050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4484588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583756 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8141916 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04509 0.99987 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4036500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563164 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138106 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590184 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003807 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002503 :DIS : CHARGE DISTANCE ( 0.0020248 for atom 1 spin 1) 0.0009481 :BIG check (qbig,qrms,qtot) 0.675D-03 0.858D-03 0.948D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53981 DISTAN 0.206D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.108D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Bounds 0.911D-01 0.200D+00 0.171D+00 0.911D-01 :DIRM : MEMORY 8/8 RESCALE 3.110 RED 1.117 PRED 0.983 NEXT 0.584 :INFO : DMIXM and Projections 0.911D-01 0.584D+00 :DIRP : |BROYD|= 0.159D-02 |PRATT|= 0.466D-03 ANGLE= 127.6 DEGREES :DIRB : |BROYD|= 0.243D-02 |PRATT|= 0.249D-02 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4027079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564775 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139476 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590951 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94400213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.372 -66.370 -0.473 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.473 0.000 -66.370 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.473000000 0.000000000 -66.370000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.99475 *10**21 V / m**2 V20 TOT/SRF= 0.86148 -0.02722 V22 TOT/SRF= -0.28450 -0.00108 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78188 0.00000 0.00000 -0.78188 0.00000 0.00000 0.00000 -0.21287 0.00000 0.00000 -0.21287 0.00000 0.00000 0.00000 0.99475 0.00000 0.00000 0.99475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.57201 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51298E+00 :EFG002: EFG = 0.97988 *10**21 V / m**2 V20 TOT/SRF= 0.84860 -0.02710 V22 TOT/SRF= -0.19175 -0.00069 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68169 0.00000 0.00000 -0.68169 0.00000 0.00000 0.00000 -0.29819 0.00000 0.00000 -0.29819 0.00000 0.00000 0.00000 0.97988 0.00000 0.00000 0.97988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39136 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29371E+00 :EFG003: EFG = 0.38854 *10**21 V / m**2 V20 TOT/SRF= -0.05328 0.00196 V22 TOT/SRF= -0.35772 -0.00625 V22M TOT/SRF= -0.00649 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32696 -0.00649 0.00000 -0.32701 0.00000 0.00000 -0.00649 0.38848 0.00000 0.00000 0.38854 0.00000 0.00000 0.00000 -0.06152 0.00000 0.00000 -0.06152 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0091 0.0000 0.0091 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.68330 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17320E+00 :EFG004: EFG = -8.92737 *10**21 V / m**2 V20 TOT/SRF= 3.85080 0.02138 V22 TOT/SRF= -6.70409 -0.03684 V22M TOT/SRF= -0.01457 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.92735 -0.01457 0.00000 -8.92737 0.00000 0.00000 -0.01457 4.48083 0.00000 0.00000 4.48085 0.00000 0.00000 0.00000 4.44652 0.00000 0.00000 4.44652 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0011 0.0000 0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.681 -458.680 0.697 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447902E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447902E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2122397E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2122397E-04 :DEN : DENSITY INTEGRALS = -24452.45105217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35636 -0.35636 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60280 -0.60280 :VZERO:v0,v0c,v0x -1.13411 -0.35636 -0.77775 v5,v5c,v5x -1.13411 -0.35636 -0.77775 :VZERY:v0,v0c,v0x -1.41202 -0.60280 -0.80922 v5,v5c,v5x -1.41202 -0.60280 -0.80922 :VZERX:v0,v0c,v0x -0.46402 0.19260 -0.65662 v5,v5c,v5x -0.46402 0.19260 -0.65662 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3853955 -3.3834254 -3.3833982 -3.3827687 -3.3796698 :EIG00006: -3.3777341 -3.3774559 -3.3769715 -3.3746722 -3.3741041 :EIG00011: -3.3728975 -3.3723447 -2.0354264 -2.0353911 -2.0352346 :EIG00016: -2.0352092 -2.0352026 -2.0351822 -2.0351190 -2.0351063 :EIG00021: -2.0350966 -2.0350903 -2.0348821 -2.0348795 -2.0343785 :EIG00026: -2.0343580 -2.0342777 -2.0341448 -2.0341210 -2.0340541 :EIG00031: -2.0339863 -2.0339761 -1.4886087 -1.4790545 -0.4314918 :EIG00036: -0.4309350 -0.4259253 -0.3863494 -0.3807082 -0.3807008 :EIG00041: -0.3414930 -0.2414428 -0.2240780 -0.2041656 0.1547825 :EIG00046: 0.1710989 0.1813622 0.2738931 0.2858915 0.2869001 :EIG00051: 0.2951460 0.2985264 0.3248333 0.3381910 0.3541521 :EIG00056: 0.3543450 0.3697228 0.3705883 0.3828661 0.3875611 :EIG00061: 0.4282868 0.4310644 0.4332171 0.4399578 0.4522310 :EIG00066: 0.4537570 0.4716503 0.4726835 0.4915704 0.4923544 :EIG00071: 0.5136333 0.5352573 0.5449202 0.5875749 0.6935028 :EIG00076: 0.6996710 0.7003790 0.7533928 0.7662481 0.8224926 :EIG00081: 0.8275386 0.8532443 0.8786301 0.9336566 0.9338419 :EIG00086: 0.9365839 0.9398003 0.9511339 0.9720400 0.9801213 :EIG00091: 1.0268349 1.0991451 1.0992207 1.1021385 1.1046588 :EIG00096: 1.1237672 1.1331531 1.1534534 1.1542261 1.1560764 :EIG00101: 1.1594744 1.1617923 1.1618104 1.1737811 1.1775902 :EIG00106: 1.1805539 1.1886035 1.2076786 1.2078743 1.2374527 :EIG00111: 1.2598738 1.2722296 1.3123807 1.3771648 1.3771670 :EIG00116: 1.4445609 1.4460777 1.4816944 1.4999155 1.5054543 :EIG00121: 1.5092603 1.5302687 1.5419768 1.5603714 1.5605993 :EIG00126: 1.5627807 1.5998935 1.6134576 1.6335940 1.6392634 :EIG00131: 1.7232374 1.7303440 1.7599912 1.7956184 1.8686161 :EIG00136: 1.8796460 1.9232283 1.9350259 1.9365274 1.9975291 :EIG00141: 1.9976346 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386352 0.416453 2.00000000 :BAN00061: 61 0.399167 0.431407 2.00000000 :BAN00062: 62 0.413738 0.434406 2.00000000 :BAN00063: 63 0.415687 0.448307 2.00000000 :BAN00064: 64 0.416971 0.453442 2.00000000 :BAN00065: 65 0.424615 0.468971 2.00000000 :BAN00066: 66 0.426068 0.471499 2.00000000 :BAN00067: 67 0.436078 0.479071 2.00000000 :BAN00068: 68 0.436774 0.494996 1.93510160 :BAN00069: 69 0.477349 0.569082 0.06296406 :BAN00070: 70 0.482682 0.573980 0.00193433 :BAN00071: 71 0.507495 0.598133 0.00000000 :BAN00072: 72 0.513613 0.604339 0.00000000 :BAN00073: 73 0.534839 0.631381 0.00000000 :BAN00074: 74 0.544911 0.633721 0.00000000 :BAN00075: 75 0.584381 0.693503 0.00000000 Energy to separate low and high energystates: 0.10478 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48342 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.319276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4313 5.4575 0.0264 2.1522 2.1556 2.1235 1.1664 1.0765 1.0762 1.1194 1.0190 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2991 6.0620 -3.3409 0.0758 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3692 0.2875 5.3816 0.4213 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ001: -0.84678 0.29722 0.54956 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.761863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3933 6.4275 6.9078 0.0264 2.1549 2.1513 2.1213 1.4059 1.2577 1.4757 1.3647 1.4039 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0620 -3.3393 0.0756 -0.2827 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2541 0.3655 0.2882 6.8322 0.4027 0.0202 0.3277 VXX VYY VZZ UP TO R :VZZ002: -0.65778 -0.86514 1.52293 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815550 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.590910.0174 0.0103 0.5306 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2599 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2848 1.5734 0.2888 0.0578 0.3931 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31311 2.21861 0.42629 -0.11318 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061602 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2067 0.0243 1.6555 1.6432 1.6432 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7510 -0.3986 0.0053 -0.2764 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2795 0.1909 0.2838 0.2014 0.3433 0.0234 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83191 -0.70381 4.43625 4.39566 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.985629927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139522840 Ry :2S 001: 2S -59.079904569 Ry :2PP001: 2P* -50.881141267 Ry :2P 001: 2P -49.966002954 Ry :3S 001: 3S -5.844024955 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138177206 Ry :2S 002: 2S -59.078135160 Ry :2PP002: 2P* -50.879422855 Ry :2P 002: 2P -49.964280500 Ry :3S 002: 3S -5.842344412 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.096 392.096 -0.808 0.000 :1S 003: 1S -858.597116719 Ry :2S 003: 2S -108.076784821 Ry :2PP003: 2P* -96.557272336 Ry :2P 003: 2P -93.875506531 Ry :3S 003: 3S -12.950753577 Ry :3PP003: 3P* -9.080343758 Ry :3P 003: 3P -8.710348586 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446661669 Ry :2S 004: 2S -430.952784755 Ry :2PP004: 2P* -406.070738680 Ry :2P 004: 2P -378.049505431 Ry :3S 004: 3S -90.137583191 Ry :3PP004: 3P* -79.675143823 Ry :3P 004: 3P -74.261675987 Ry :3DD004: 3D* -55.838545999 Ry :3D 004: 3D -54.683249124 Ry :4S 004: 4S -16.849965447 Ry :4PP004: 4P* -13.046465336 Ry :4P 004: 4P -11.908983890 Ry :4DD004: 4D* -5.687697888 Ry :4D 004: 4D -5.494600111 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110019 0.000000 14798.377925 14804.487944 :RTO002: 2 6.104308 0.000000 14798.376450 14804.480758 :RTO003: 3 40.472701 0.000000 34820.808478 34861.281179 :RTO004: 4 272.512690 0.000000 320142.201045 320414.713735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4480869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8140832 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04337 0.99988 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4027079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564775 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139476 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590951 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009755 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001795 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003284 :DIS : CHARGE DISTANCE ( 0.0012839 for atom 1 spin 1) 0.0005894 :BIG check (qbig,qrms,qtot) 0.428D-03 0.527D-03 0.589D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53759 DISTAN 0.295D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.643D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Bounds 0.142D+00 0.200D+00 0.213D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 3.052 RED 0.641 PRED 0.584 NEXT 0.470 :INFO : DMIXM and Projections 0.142D+00 0.470D+00 :DIRP : |BROYD|= 0.595D-02 |PRATT|= 0.103D-02 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.846D-02 |PRATT|= 0.249D-02 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4053284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8137665 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588056 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94405693 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.584 -66.584 -0.111 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.111 0.000 -66.584 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.111000000 0.000000000 -66.584000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51281E+00 :EFG001: EFG = 1.02203 *10**21 V / m**2 V20 TOT/SRF= 0.88510 -0.02704 V22 TOT/SRF= -0.29263 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80364 0.00000 0.00000 -0.80364 0.00000 0.00000 0.00000 -0.21839 0.00000 0.00000 -0.21839 0.00000 0.00000 0.00000 1.02203 0.00000 0.00000 1.02203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.57264 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51310E+00 :EFG002: EFG = 0.99112 *10**21 V / m**2 V20 TOT/SRF= 0.85834 -0.02700 V22 TOT/SRF= -0.18527 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68083 0.00000 0.00000 -0.68083 0.00000 0.00000 0.00000 -0.31029 0.00000 0.00000 -0.31029 0.00000 0.00000 0.00000 0.99112 0.00000 0.00000 0.99112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.37386 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29384E+00 :EFG003: EFG = 0.39133 *10**21 V / m**2 V20 TOT/SRF= -0.06056 0.00203 V22 TOT/SRF= -0.35636 -0.00629 V22M TOT/SRF= -0.00184 -0.00015 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32139 -0.00184 0.00000 -0.32140 0.00000 0.00000 -0.00184 0.39132 0.00000 0.00000 0.39133 0.00000 0.00000 0.00000 -0.06993 0.00000 0.00000 -0.06993 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0026 0.0000 0.0026 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.64262 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17328E+00 :EFG004: EFG = -8.91463 *10**21 V / m**2 V20 TOT/SRF= 3.84696 0.02139 V22 TOT/SRF= -6.69357 -0.03684 V22M TOT/SRF= -0.01464 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.91462 -0.01464 0.00000 -8.91463 0.00000 0.00000 -0.01464 4.47253 0.00000 0.00000 4.47255 0.00000 0.00000 0.00000 4.44209 0.00000 0.00000 4.44209 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0011 0.0000 0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.464 -458.459 2.065 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447786E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125598E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125598E-04 :DEN : DENSITY INTEGRALS = -24452.48900655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35643 -0.35643 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13425 -0.35643 -0.77782 v5,v5c,v5x -1.13425 -0.35643 -0.77782 :VZERY:v0,v0c,v0x -1.41218 -0.60289 -0.80929 v5,v5c,v5x -1.41218 -0.60289 -0.80929 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852227 -3.3833432 -3.3832577 -3.3826276 -3.3794954 :EIG00006: -3.3776531 -3.3773584 -3.3768746 -3.3746135 -3.3740451 :EIG00011: -3.3729125 -3.3723602 -2.0353044 -2.0352709 -2.0351126 :EIG00016: -2.0350872 -2.0350806 -2.0350626 -2.0349989 -2.0349866 :EIG00021: -2.0349764 -2.0349700 -2.0347626 -2.0347599 -2.0342578 :EIG00026: -2.0342369 -2.0341562 -2.0340235 -2.0340006 -2.0339329 :EIG00031: -2.0338655 -2.0338556 -1.4885699 -1.4790166 -0.4314398 :EIG00036: -0.4308825 -0.4258651 -0.3862989 -0.3806605 -0.3806526 :EIG00041: -0.3413883 -0.2413355 -0.2239715 -0.2040676 0.1548819 :EIG00046: 0.1712034 0.1814556 0.2740162 0.2859719 0.2869685 :EIG00051: 0.2952578 0.2986239 0.3249511 0.3383011 0.3542386 :EIG00056: 0.3544335 0.3697943 0.3706624 0.3829339 0.3876379 :EIG00061: 0.4283475 0.4311786 0.4332641 0.4400863 0.4522999 :EIG00066: 0.4538107 0.4717862 0.4728016 0.4916478 0.4924257 :EIG00071: 0.5137582 0.5353492 0.5450159 0.5876586 0.6936163 :EIG00076: 0.6997653 0.7004638 0.7534904 0.7663304 0.8225751 :EIG00081: 0.8276263 0.8533215 0.8787423 0.9337414 0.9339231 :EIG00086: 0.9366739 0.9398949 0.9512082 0.9721179 0.9802143 :EIG00091: 1.0269125 1.0992060 1.0992802 1.1021988 1.1047284 :EIG00096: 1.1238229 1.1332053 1.1535017 1.1542800 1.1561230 :EIG00101: 1.1595279 1.1618465 1.1618639 1.1738569 1.1776345 :EIG00106: 1.1805946 1.1886521 1.2077801 1.2079720 1.2375171 :EIG00111: 1.2599823 1.2723266 1.3124781 1.3772491 1.3772504 :EIG00116: 1.4446495 1.4461716 1.4817968 1.5000075 1.5055496 :EIG00121: 1.5093666 1.5303599 1.5420629 1.5604601 1.5606842 :EIG00126: 1.5628875 1.5999881 1.6135403 1.6336884 1.6393656 :EIG00131: 1.7233252 1.7304358 1.7600789 1.7957278 1.8687048 :EIG00136: 1.8797475 1.9233312 1.9351304 1.9366285 1.9976207 :EIG00141: 1.9977229 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386435 0.416521 2.00000000 :BAN00061: 61 0.399253 0.431460 2.00000000 :BAN00062: 62 0.413757 0.434474 2.00000000 :BAN00063: 63 0.415774 0.448383 2.00000000 :BAN00064: 64 0.417053 0.453496 2.00000000 :BAN00065: 65 0.424686 0.469097 2.00000000 :BAN00066: 66 0.426134 0.471674 2.00000000 :BAN00067: 67 0.436143 0.479162 2.00000000 :BAN00068: 68 0.436820 0.495085 1.93523320 :BAN00069: 69 0.477466 0.569171 0.06283756 :BAN00070: 70 0.482754 0.574070 0.00192924 :BAN00071: 71 0.507580 0.598225 0.00000000 :BAN00072: 72 0.513738 0.604432 0.00000000 :BAN00073: 73 0.534928 0.631477 0.00000000 :BAN00074: 74 0.545008 0.633820 0.00000000 :BAN00075: 75 0.584466 0.693616 0.00000000 Energy to separate low and high energystates: 0.10488 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48350 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.317857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4313 5.4560 0.0264 2.1521 2.1556 2.1235 1.1665 1.0760 1.0750 1.1195 1.0190 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3407 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3692 0.2876 5.3802 0.4214 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.80875 0.31465 0.49410 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.763384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4275 6.9093 0.0264 2.1549 2.1513 2.1213 1.4063 1.2578 1.4758 1.3653 1.4041 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2542 0.3655 0.2883 6.8337 0.4027 0.0202 0.3278 VXX VYY VZZ UP TO R :VZZ002: -0.66456 -0.83800 1.50257 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815506 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.590910.0174 0.0103 0.5306 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2849 1.5734 0.2889 0.0577 0.3931 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31255 2.22255 0.42849 -0.11593 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2068 0.0243 1.6555 1.6432 1.6433 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2796 0.1908 0.2839 0.2015 0.3434 0.0234 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.83053 -0.70375 4.43641 4.39412 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.972710757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139174142 Ry :2S 001: 2S -59.079596772 Ry :2PP001: 2P* -50.880825530 Ry :2P 001: 2P -49.965687995 Ry :3S 001: 3S -5.843866277 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138037202 Ry :2S 002: 2S -59.078042609 Ry :2PP002: 2P* -50.879323131 Ry :2P 002: 2P -49.964181403 Ry :3S 002: 3S -5.842319143 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.959 391.956 -1.529 0.000 :1S 003: 1S -858.596959243 Ry :2S 003: 2S -108.076627375 Ry :2PP003: 2P* -96.557114092 Ry :2P 003: 2P -93.875348399 Ry :3S 003: 3S -12.950631990 Ry :3PP003: 3P* -9.080222427 Ry :3P 003: 3P -8.710228057 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446539370 Ry :2S 004: 2S -430.952685570 Ry :2PP004: 2P* -406.070634769 Ry :2P 004: 2P -378.049403133 Ry :3S 004: 3S -90.137521312 Ry :3PP004: 3P* -79.675080079 Ry :3P 004: 3P -74.261613998 Ry :3DD004: 3D* -55.838479245 Ry :3D 004: 3D -54.683182996 Ry :4S 004: 4S -16.849934268 Ry :4PP004: 4P* -13.046434743 Ry :4P 004: 4P -11.908954360 Ry :4DD004: 4D* -5.687669627 Ry :4D 004: 4D -5.494572110 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110297 0.000000 14798.374838 14804.485135 :RTO002: 2 6.104523 0.000000 14798.375148 14804.479671 :RTO003: 3 40.472564 0.000000 34820.807542 34861.280106 :RTO004: 4 272.515391 0.000000 320142.195574 320414.710966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4477816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0569842 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8140161 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588792 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04391 0.99987 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4053284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8137665 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588056 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006608 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002680 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000977 :DIS : CHARGE DISTANCE ( 0.0008323 for atom 1 spin 1) 0.0004253 :BIG check (qbig,qrms,qtot) 0.277D-03 0.358D-03 0.425D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54671 DISTAN 0.779D-03 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.425D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Bounds 0.233D+00 0.200D+00 0.213D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.139 RED 0.610 PRED 0.470 NEXT 0.470 :INFO : DMIXM and Projections 0.200D+00 0.470D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.391D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.388D-02 |PRATT|= 0.215D-02 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4051360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561237 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138710 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94414725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.505 -66.503 0.536 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.536 0.000 -66.503 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.536000000 0.000000000 -66.503000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51273E+00 :EFG001: EFG = 1.02207 *10**21 V / m**2 V20 TOT/SRF= 0.88514 -0.02703 V22 TOT/SRF= -0.29641 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80744 0.00000 0.00000 -0.80744 0.00000 0.00000 0.00000 -0.21462 0.00000 0.00000 -0.21462 0.00000 0.00000 0.00000 1.02207 0.00000 0.00000 1.02207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58002 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51310E+00 :EFG002: EFG = 0.98524 *10**21 V / m**2 V20 TOT/SRF= 0.85324 -0.02703 V22 TOT/SRF= -0.18745 -0.00057 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68007 0.00000 0.00000 -0.68007 0.00000 0.00000 0.00000 -0.30517 0.00000 0.00000 -0.30517 0.00000 0.00000 0.00000 0.98524 0.00000 0.00000 0.98524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.38052 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29386E+00 :EFG003: EFG = 0.39845 *10**21 V / m**2 V20 TOT/SRF= -0.06641 0.00208 V22 TOT/SRF= -0.36011 -0.00630 V22M TOT/SRF= 0.00108 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32177 0.00108 0.00000 -0.32177 0.00000 0.00000 0.00108 0.39845 0.00000 0.00000 0.39845 0.00000 0.00000 0.00000 -0.07668 0.00000 0.00000 -0.07668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.61511 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17327E+00 :EFG004: EFG = -8.89520 *10**21 V / m**2 V20 TOT/SRF= 3.84206 0.02139 V22 TOT/SRF= -6.67698 -0.03682 V22M TOT/SRF= -0.01109 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.89519 -0.01109 0.00000 -8.89520 0.00000 0.00000 -0.01109 4.45876 0.00000 0.00000 4.45877 0.00000 0.00000 0.00000 4.43643 0.00000 0.00000 4.43643 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.911 -458.904 2.598 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757408E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445562E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125676E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125676E-04 :DEN : DENSITY INTEGRALS = -24452.50227128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35645 -0.35645 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60287 -0.60287 :VZERO:v0,v0c,v0x -1.13427 -0.35645 -0.77782 v5,v5c,v5x -1.13427 -0.35645 -0.77782 :VZERY:v0,v0c,v0x -1.41216 -0.60287 -0.80929 v5,v5c,v5x -1.41216 -0.60287 -0.80929 :VZERX:v0,v0c,v0x -0.46407 0.19259 -0.65665 v5,v5c,v5x -0.46407 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852584 -3.3833411 -3.3832713 -3.3826413 -3.3795314 :EIG00006: -3.3776505 -3.3773693 -3.3768855 -3.3746616 -3.3740935 :EIG00011: -3.3728968 -3.3723442 -2.0352487 -2.0352172 -2.0350569 :EIG00016: -2.0350315 -2.0350249 -2.0350095 -2.0349456 -2.0349330 :EIG00021: -2.0349227 -2.0349163 -2.0347094 -2.0347067 -2.0342039 :EIG00026: -2.0341826 -2.0341015 -2.0339688 -2.0339465 -2.0338780 :EIG00031: -2.0338110 -2.0338014 -1.4885628 -1.4790095 -0.4314347 :EIG00036: -0.4308756 -0.4258614 -0.3862967 -0.3806553 -0.3806455 :EIG00041: -0.3413838 -0.2413226 -0.2239603 -0.2040574 0.1548740 :EIG00046: 0.1712081 0.1814413 0.2740098 0.2859613 0.2869540 :EIG00051: 0.2952688 0.2986213 0.3249284 0.3382990 0.3542300 :EIG00056: 0.3544284 0.3697736 0.3706432 0.3829196 0.3876194 :EIG00061: 0.4283393 0.4311881 0.4332485 0.4400749 0.4522813 :EIG00066: 0.4537906 0.4717739 0.4727954 0.4916340 0.4924120 :EIG00071: 0.5137376 0.5353376 0.5449982 0.5876618 0.6936260 :EIG00076: 0.6997721 0.7004659 0.7534904 0.7663253 0.8225764 :EIG00081: 0.8276224 0.8533126 0.8787328 0.9337395 0.9339186 :EIG00086: 0.9366804 0.9398982 0.9512163 0.9721170 0.9802088 :EIG00091: 1.0269221 1.0992210 1.0992940 1.1022038 1.1047196 :EIG00096: 1.1238339 1.1332201 1.1535196 1.1542863 1.1561392 :EIG00101: 1.1595439 1.1618578 1.1618742 1.1738623 1.1776509 :EIG00106: 1.1806119 1.1886697 1.2077830 1.2079723 1.2375302 :EIG00111: 1.2599928 1.2723343 1.3124869 1.3772524 1.3772525 :EIG00116: 1.4446561 1.4461715 1.4817978 1.5000065 1.5055502 :EIG00121: 1.5093661 1.5303632 1.5420641 1.5604667 1.5606881 :EIG00126: 1.5628785 1.5999865 1.6135445 1.6336838 1.6393528 :EIG00131: 1.7233229 1.7304384 1.7600757 1.7957204 1.8686991 :EIG00136: 1.8797408 1.9233395 1.9351339 1.9366244 1.9976115 :EIG00141: 1.9977108 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386417 0.416499 2.00000000 :BAN00061: 61 0.399242 0.431445 2.00000000 :BAN00062: 62 0.413763 0.434466 2.00000000 :BAN00063: 63 0.415759 0.448366 2.00000000 :BAN00064: 64 0.417038 0.453476 2.00000000 :BAN00065: 65 0.424673 0.469088 2.00000000 :BAN00066: 66 0.426120 0.471657 2.00000000 :BAN00067: 67 0.436132 0.479145 2.00000000 :BAN00068: 68 0.436811 0.495075 1.93519881 :BAN00069: 69 0.477458 0.569166 0.06288359 :BAN00070: 70 0.482741 0.574070 0.00193552 :BAN00071: 71 0.507569 0.598225 0.00000000 :BAN00072: 72 0.513717 0.604434 0.00000000 :BAN00073: 73 0.534910 0.631478 0.00000000 :BAN00074: 74 0.544996 0.633820 0.00000000 :BAN00075: 75 0.584456 0.693626 0.00000000 Energy to separate low and high energystates: 0.10487 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48349 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.318691 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4313 5.4568 0.0264 2.1522 2.1556 2.1235 1.1666 1.0761 1.0751 1.1196 1.0194 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3407 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3693 0.2875 5.3810 0.4214 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.80000 0.31501 0.48498 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.762998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4274 6.9089 0.0264 2.1549 2.1512 2.1213 1.4062 1.2578 1.4757 1.3653 1.4040 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2542 0.3655 0.2883 6.8333 0.4027 0.0202 0.3278 VXX VYY VZZ UP TO R :VZZ002: -0.66722 -0.83857 1.50579 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.590810.0174 0.0103 0.5305 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2849 1.5733 0.2889 0.0577 0.3931 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31170 2.22062 0.42851 -0.11681 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061648 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2067 0.0243 1.6555 1.6432 1.6433 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2795 0.1908 0.2839 0.2014 0.3433 0.0234 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82985 -0.70226 4.43578 4.39408 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.971250610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139158104 Ry :2S 001: 2S -59.079578646 Ry :2PP001: 2P* -50.880806525 Ry :2P 001: 2P -49.965669152 Ry :3S 001: 3S -5.843899633 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137991715 Ry :2S 002: 2S -59.078009869 Ry :2PP002: 2P* -50.879288353 Ry :2P 002: 2P -49.964146802 Ry :3S 002: 3S -5.842313369 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.171 392.167 -1.762 0.000 :1S 003: 1S -858.596890960 Ry :2S 003: 2S -108.076557704 Ry :2PP003: 2P* -96.557044400 Ry :2P 003: 2P -93.875278711 Ry :3S 003: 3S -12.950575434 Ry :3PP003: 3P* -9.080166222 Ry :3P 003: 3P -8.710172260 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446415205 Ry :2S 004: 2S -430.952580812 Ry :2PP004: 2P* -406.070526033 Ry :2P 004: 2P -378.049295756 Ry :3S 004: 3S -90.137448886 Ry :3PP004: 3P* -79.675006019 Ry :3P 004: 3P -74.261541530 Ry :3DD004: 3D* -55.838402530 Ry :3D 004: 3D -54.683106839 Ry :4S 004: 4S -16.849894803 Ry :4PP004: 4P* -13.046396432 Ry :4P 004: 4P -11.908917687 Ry :4DD004: 4D* -5.687636309 Ry :4D 004: 4D -5.494539322 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110731 0.000000 14798.373903 14804.484634 :RTO002: 2 6.104562 0.000000 14798.374619 14804.479181 :RTO003: 3 40.471687 0.000000 34820.807159 34861.278846 :RTO004: 4 272.514106 0.000000 320142.190096 320414.704202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4474970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564900 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04344 0.99988 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4051360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561237 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138710 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002651 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000749 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000480 :DIS : CHARGE DISTANCE ( 0.0003277 for atom 1 spin 1) 0.0001581 :BIG check (qbig,qrms,qtot) 0.109D-03 0.138D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54839 DISTAN 0.425D-03 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.164D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Bounds 0.400D+00 0.200D+00 0.203D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.188 RED 0.392 PRED 0.470 NEXT 0.493 :INFO : DMIXM and Projections 0.200D+00 0.493D+00 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.217D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.268D-02 |PRATT|= 0.843D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4042815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139787 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94423147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.742 -66.737 0.836 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.836 0.000 -66.737 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.836000000 0.000000000 -66.737000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51270E+00 :EFG001: EFG = 1.01329 *10**21 V / m**2 V20 TOT/SRF= 0.87753 -0.02706 V22 TOT/SRF= -0.29665 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80330 0.00000 0.00000 -0.80330 0.00000 0.00000 0.00000 -0.20999 0.00000 0.00000 -0.20999 0.00000 0.00000 0.00000 1.01329 0.00000 0.00000 1.01329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58553 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.97875 *10**21 V / m**2 V20 TOT/SRF= 0.84762 -0.02704 V22 TOT/SRF= -0.19170 -0.00058 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68107 0.00000 0.00000 -0.68107 0.00000 0.00000 0.00000 -0.29767 0.00000 0.00000 -0.29767 0.00000 0.00000 0.00000 0.97875 0.00000 0.00000 0.97875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39173 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40415 *10**21 V / m**2 V20 TOT/SRF= -0.07021 0.00209 V22 TOT/SRF= -0.36360 -0.00629 V22M TOT/SRF= 0.00226 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32307 0.00226 0.00000 -0.32308 0.00000 0.00000 0.00226 0.40414 0.00000 0.00000 0.40415 0.00000 0.00000 0.00000 -0.08107 0.00000 0.00000 -0.08107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0031 0.0000 -0.0031 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.59881 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17323E+00 :EFG004: EFG = -8.88074 *10**21 V / m**2 V20 TOT/SRF= 3.83868 0.02140 V22 TOT/SRF= -6.66447 -0.03682 V22M TOT/SRF= -0.00765 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.88073 -0.00765 0.00000 -8.88074 0.00000 0.00000 -0.00765 4.44821 0.00000 0.00000 4.44821 0.00000 0.00000 0.00000 4.43252 0.00000 0.00000 4.43252 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0006 0.0000 0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.704 -458.699 2.202 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754122E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754122E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757673E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443744E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443744E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124922E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124922E-04 :DEN : DENSITY INTEGRALS = -24452.50167064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60284 -0.60284 :VZERO:v0,v0c,v0x -1.13421 -0.35641 -0.77780 v5,v5c,v5x -1.13421 -0.35641 -0.77780 :VZERY:v0,v0c,v0x -1.41212 -0.60284 -0.80928 v5,v5c,v5x -1.41212 -0.60284 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852484 -3.3833512 -3.3832652 -3.3826351 -3.3795210 :EIG00006: -3.3776609 -3.3773641 -3.3768803 -3.3746305 -3.3740623 :EIG00011: -3.3728736 -3.3723209 -2.0352586 -2.0352280 -2.0350668 :EIG00016: -2.0350414 -2.0350348 -2.0350203 -2.0349563 -2.0349438 :EIG00021: -2.0349335 -2.0349271 -2.0347202 -2.0347175 -2.0342145 :EIG00026: -2.0341930 -2.0341117 -2.0339791 -2.0339571 -2.0338882 :EIG00031: -2.0338215 -2.0338119 -1.4885853 -1.4790317 -0.4314625 :EIG00036: -0.4309022 -0.4258864 -0.3863215 -0.3806820 -0.3806711 :EIG00041: -0.3414037 -0.2413418 -0.2239785 -0.2040760 0.1548552 :EIG00046: 0.1711877 0.1814224 0.2739960 0.2859580 0.2869503 :EIG00051: 0.2952446 0.2986003 0.3249198 0.3382851 0.3542179 :EIG00056: 0.3544182 0.3697697 0.3706436 0.3829266 0.3876191 :EIG00061: 0.4283419 0.4311665 0.4332599 0.4400661 0.4522909 :EIG00066: 0.4538019 0.4717712 0.4727843 0.4916312 0.4924116 :EIG00071: 0.5137340 0.5353424 0.5449963 0.5876277 0.6936070 :EIG00076: 0.6997625 0.7004549 0.7534650 0.7663073 0.8225515 :EIG00081: 0.8275984 0.8532973 0.8787160 0.9337128 0.9338908 :EIG00086: 0.9366530 0.9398708 0.9511857 0.9720907 0.9801920 :EIG00091: 1.0268931 1.0991993 1.0992716 1.1021743 1.1046994 :EIG00096: 1.1238135 1.1331995 1.1535000 1.1542685 1.1561197 :EIG00101: 1.1595246 1.1618388 1.1618548 1.1738350 1.1776326 :EIG00106: 1.1805938 1.1886517 1.2077604 1.2079489 1.2375097 :EIG00111: 1.2599658 1.2723138 1.3124604 1.3772302 1.3772310 :EIG00116: 1.4446321 1.4461507 1.4817731 1.4999849 1.5055244 :EIG00121: 1.5093412 1.5303444 1.5420410 1.5604440 1.5606645 :EIG00126: 1.5628575 1.5999639 1.6135203 1.6336647 1.6393303 :EIG00131: 1.7232957 1.7304146 1.7600524 1.7956937 1.8686764 :EIG00136: 1.8797154 1.9233148 1.9351084 1.9365957 1.9975873 :EIG00141: 1.9976852 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386413 0.416506 2.00000000 :BAN00061: 61 0.399242 0.431456 2.00000000 :BAN00062: 62 0.413770 0.434465 2.00000000 :BAN00063: 63 0.415761 0.448372 2.00000000 :BAN00064: 64 0.417037 0.453487 2.00000000 :BAN00065: 65 0.424680 0.469081 2.00000000 :BAN00066: 66 0.426128 0.471656 2.00000000 :BAN00067: 67 0.436137 0.479146 2.00000000 :BAN00068: 68 0.436817 0.495069 1.93515122 :BAN00069: 69 0.477448 0.569152 0.06290583 :BAN00070: 70 0.482739 0.574055 0.00193829 :BAN00071: 71 0.507563 0.598210 0.00000000 :BAN00072: 72 0.513714 0.604419 0.00000000 :BAN00073: 73 0.534910 0.631469 0.00000000 :BAN00074: 74 0.544999 0.633811 0.00000000 :BAN00075: 75 0.584450 0.693607 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48349 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.318239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4313 5.4563 0.0264 2.1522 2.1556 2.1235 1.1665 1.0761 1.0751 1.1195 1.0192 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3407 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3693 0.2875 5.3805 0.4214 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.80596 0.31129 0.49467 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.762947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4275 6.9089 0.0264 2.1550 2.1513 2.1213 1.4061 1.2578 1.4758 1.3652 1.4040 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2542 0.3655 0.2882 6.8333 0.4027 0.0202 0.3278 VXX VYY VZZ UP TO R :VZZ002: -0.66859 -0.84472 1.51331 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815419 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.590810.0174 0.0103 0.5305 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2849 1.5733 0.2889 0.0578 0.3931 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31151 2.22105 0.42883 -0.11732 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2068 0.0243 1.6555 1.6432 1.6433 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2795 0.1908 0.2839 0.2015 0.3434 0.0234 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82905 -0.70258 4.43500 4.39404 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.972265332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139132677 Ry :2S 001: 2S -59.079540862 Ry :2PP001: 2P* -50.880769880 Ry :2P 001: 2P -49.965632465 Ry :3S 001: 3S -5.843881140 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137983704 Ry :2S 002: 2S -59.077998758 Ry :2PP002: 2P* -50.879277585 Ry :2P 002: 2P -49.964136003 Ry :3S 002: 3S -5.842307390 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.023 392.020 -1.496 0.000 :1S 003: 1S -858.596917969 Ry :2S 003: 2S -108.076578560 Ry :2PP003: 2P* -96.557066364 Ry :2P 003: 2P -93.875300528 Ry :3S 003: 3S -12.950585613 Ry :3PP003: 3P* -9.080176450 Ry :3P 003: 3P -8.710182360 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446387295 Ry :2S 004: 2S -430.952559711 Ry :2PP004: 2P* -406.070503595 Ry :2P 004: 2P -378.049273778 Ry :3S 004: 3S -90.137438138 Ry :3PP004: 3P* -79.674994743 Ry :3P 004: 3P -74.261530774 Ry :3DD004: 3D* -55.838390443 Ry :3D 004: 3D -54.683094932 Ry :4S 004: 4S -16.849895822 Ry :4PP004: 4P* -13.046397984 Ry :4P 004: 4P -11.908919937 Ry :4DD004: 4D* -5.687640262 Ry :4D 004: 4D -5.494543528 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110684 0.000000 14798.373561 14804.484245 :RTO002: 2 6.104530 0.000000 14798.374519 14804.479049 :RTO003: 3 40.471371 0.000000 34820.807504 34861.278874 :RTO004: 4 272.513630 0.000000 320142.188126 320414.701756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4482445 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04353 0.99987 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4042815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139787 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000361 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000367 :DIS : CHARGE DISTANCE ( 0.0003511 for atom 1 spin 1) 0.0001179 :BIG check (qbig,qrms,qtot) 0.117D-03 0.120D-03 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54773 DISTAN 0.252D-03 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.165D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.331D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Bounds 0.200D+00 0.200D+00 0.802D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.306 RED 0.984 PRED 0.493 NEXT 0.125 :INFO : DMIXM and Projections 0.200D+00 0.125D+00 :DIRP : |BROYD|= 0.490D-03 |PRATT|= 0.133D-03 ANGLE= 17.3 DEGREES :DIRB : |BROYD|= 0.926D-03 |PRATT|= 0.832D-03 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4045037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562254 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139441 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94411639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.683 -66.679 0.706 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.706 0.000 -66.679 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.706000000 0.000000000 -66.679000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00980 *10**21 V / m**2 V20 TOT/SRF= 0.87451 -0.02707 V22 TOT/SRF= -0.29531 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80021 0.00000 0.00000 -0.80021 0.00000 0.00000 0.00000 -0.20959 0.00000 0.00000 -0.20959 0.00000 0.00000 0.00000 1.00980 0.00000 0.00000 1.00980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58489 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98036 *10**21 V / m**2 V20 TOT/SRF= 0.84902 -0.02703 V22 TOT/SRF= -0.19317 -0.00060 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68335 0.00000 0.00000 -0.68335 0.00000 0.00000 0.00000 -0.29701 0.00000 0.00000 -0.29701 0.00000 0.00000 0.00000 0.98036 0.00000 0.00000 0.98036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39408 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40515 *10**21 V / m**2 V20 TOT/SRF= -0.07180 0.00209 V22 TOT/SRF= -0.36369 -0.00628 V22M TOT/SRF= 0.00259 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32223 0.00259 0.00000 -0.32224 0.00000 0.00000 0.00259 0.40514 0.00000 0.00000 0.40515 0.00000 0.00000 0.00000 -0.08290 0.00000 0.00000 -0.08290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0036 0.0000 -0.0036 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.59075 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87775 *10**21 V / m**2 V20 TOT/SRF= 3.83794 0.02140 V22 TOT/SRF= -6.66191 -0.03683 V22M TOT/SRF= -0.00695 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87775 -0.00695 0.00000 -8.87775 0.00000 0.00000 -0.00695 4.44607 0.00000 0.00000 4.44608 0.00000 0.00000 0.00000 4.43168 0.00000 0.00000 4.43168 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.403 -458.400 1.790 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757759E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443640E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124953E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124953E-04 :DEN : DENSITY INTEGRALS = -24452.49553340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41213 -0.60285 -0.80928 v5,v5c,v5x -1.41213 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852743 -3.3833531 -3.3832835 -3.3826535 -3.3795474 :EIG00006: -3.3776625 -3.3773750 -3.3768911 -3.3746506 -3.3740825 :EIG00011: -3.3728791 -3.3723264 -2.0352826 -2.0352517 -2.0350908 :EIG00016: -2.0350655 -2.0350589 -2.0350437 -2.0349797 -2.0349677 :EIG00021: -2.0349573 -2.0349509 -2.0347437 -2.0347410 -2.0342380 :EIG00026: -2.0342166 -2.0341354 -2.0340028 -2.0339809 -2.0339122 :EIG00031: -2.0338454 -2.0338358 -1.4885790 -1.4790254 -0.4314564 :EIG00036: -0.4308966 -0.4258800 -0.3863137 -0.3806758 -0.3806654 :EIG00041: -0.3414044 -0.2413451 -0.2239817 -0.2040777 0.1548565 :EIG00046: 0.1711868 0.1814237 0.2739927 0.2859536 0.2869458 :EIG00051: 0.2952431 0.2986001 0.3249126 0.3382820 0.3542156 :EIG00056: 0.3544153 0.3697678 0.3706374 0.3829198 0.3876151 :EIG00061: 0.4283361 0.4311645 0.4332529 0.4400595 0.4522817 :EIG00066: 0.4537922 0.4717613 0.4727796 0.4916268 0.4924063 :EIG00071: 0.5137218 0.5353327 0.5449869 0.5876329 0.6936034 :EIG00076: 0.6997569 0.7004493 0.7534685 0.7663084 0.8225550 :EIG00081: 0.8276014 0.8532990 0.8787161 0.9337184 0.9338967 :EIG00086: 0.9366562 0.9398725 0.9511904 0.9720949 0.9801930 :EIG00091: 1.0268973 1.0992029 1.0992754 1.1021805 1.1047035 :EIG00096: 1.1238178 1.1332045 1.1535043 1.1542732 1.1561247 :EIG00101: 1.1595289 1.1618440 1.1618601 1.1738394 1.1776382 :EIG00106: 1.1805992 1.1886561 1.2077613 1.2079501 1.2375133 :EIG00111: 1.2599654 1.2723137 1.3124620 1.3772344 1.3772350 :EIG00116: 1.4446330 1.4461534 1.4817757 1.4999857 1.5055286 :EIG00121: 1.5093440 1.5303454 1.5420444 1.5604470 1.5606677 :EIG00126: 1.5628574 1.5999647 1.6135242 1.6336656 1.6393349 :EIG00131: 1.7232997 1.7304176 1.7600553 1.7956982 1.8686828 :EIG00136: 1.8797205 1.9233164 1.9351123 1.9365991 1.9975929 :EIG00141: 1.9976911 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386410 0.416498 2.00000000 :BAN00061: 61 0.399235 0.431448 2.00000000 :BAN00062: 62 0.413770 0.434460 2.00000000 :BAN00063: 63 0.415754 0.448363 2.00000000 :BAN00064: 64 0.417033 0.453477 2.00000000 :BAN00065: 65 0.424672 0.469073 2.00000000 :BAN00066: 66 0.426121 0.471640 2.00000000 :BAN00067: 67 0.436129 0.479138 2.00000000 :BAN00068: 68 0.436811 0.495063 1.93516572 :BAN00069: 69 0.477443 0.569149 0.06289956 :BAN00070: 70 0.482734 0.574052 0.00193472 :BAN00071: 71 0.507559 0.598206 0.00000000 :BAN00072: 72 0.513702 0.604415 0.00000000 :BAN00073: 73 0.534901 0.631463 0.00000000 :BAN00074: 74 0.544990 0.633805 0.00000000 :BAN00075: 75 0.584444 0.693603 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.318622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4313 5.4567 0.0264 2.1522 2.1556 2.1235 1.1665 1.0761 1.0752 1.1196 1.0193 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3693 0.2875 5.3809 0.4213 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.80871 0.31112 0.49759 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.762757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4275 6.9087 0.0264 2.1549 2.1513 2.1213 1.4061 1.2578 1.4757 1.3652 1.4039 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2542 0.3655 0.2882 6.8331 0.4027 0.0202 0.3278 VXX VYY VZZ UP TO R :VZZ002: -0.66640 -0.84568 1.51209 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815421 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.590810.0174 0.0103 0.5305 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2849 1.5733 0.2889 0.0578 0.3931 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31176 2.22036 0.42863 -0.11686 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2068 0.0243 1.6555 1.6432 1.6433 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2795 0.1908 0.2839 0.2015 0.3433 0.0234 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82971 -0.70264 4.43518 4.39453 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.973683050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139217536 Ry :2S 001: 2S -59.079608933 Ry :2PP001: 2P* -50.880840694 Ry :2P 001: 2P -49.965703044 Ry :3S 001: 3S -5.843910336 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137993692 Ry :2S 002: 2S -59.078003849 Ry :2PP002: 2P* -50.879283362 Ry :2P 002: 2P -49.964141719 Ry :3S 002: 3S -5.842308131 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.839 391.837 -1.252 0.000 :1S 003: 1S -858.596960586 Ry :2S 003: 2S -108.076615700 Ry :2PP003: 2P* -96.557104476 Ry :2P 003: 2P -93.875338514 Ry :3S 003: 3S -12.950610888 Ry :3PP003: 3P* -9.080201539 Ry :3P 003: 3P -8.710207186 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446409053 Ry :2S 004: 2S -430.952577450 Ry :2PP004: 2P* -406.070522261 Ry :2P 004: 2P -378.049292133 Ry :3S 004: 3S -90.137447206 Ry :3PP004: 3P* -79.675004245 Ry :3P 004: 3P -74.261539844 Ry :3DD004: 3D* -55.838400734 Ry :3D 004: 3D -54.683105070 Ry :4S 004: 4S -16.849895904 Ry :4PP004: 4P* -13.046397782 Ry :4P 004: 4P -11.908919318 Ry :4DD004: 4D* -5.687638896 Ry :4D 004: 4D -5.494542035 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110580 0.000000 14798.374470 14804.485050 :RTO002: 2 6.104518 0.000000 14798.374645 14804.479163 :RTO003: 3 40.471697 0.000000 34820.807924 34861.279622 :RTO004: 4 272.513477 0.000000 320142.189504 320414.702981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4479185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561873 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139411 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04342 0.99988 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4045037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562254 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139441 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000308 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000446 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0000446 for atom 2 spin 1) 0.0000227 :BIG check (qbig,qrms,qtot) 0.149D-04 0.185D-04 0.227D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54847 DISTAN 0.829D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.239D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.330D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Bounds 0.400D+00 0.200D+00 0.200D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.305 RED 0.152 PRED 0.125 NEXT 0.499 :INFO : DMIXM and Projections 0.200D+00 0.499D+00 :DIRP : |BROYD|= 0.900D-04 |PRATT|= 0.439D-04 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.127D-03 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4045148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139401 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94415227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.565 -66.563 0.538 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.538 0.000 -66.563 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.538000000 0.000000000 -66.563000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00940 *10**21 V / m**2 V20 TOT/SRF= 0.87416 -0.02707 V22 TOT/SRF= -0.29514 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79983 0.00000 0.00000 -0.79983 0.00000 0.00000 0.00000 -0.20956 0.00000 0.00000 -0.20956 0.00000 0.00000 0.00000 1.00940 0.00000 0.00000 1.00940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58478 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98089 *10**21 V / m**2 V20 TOT/SRF= 0.84947 -0.02703 V22 TOT/SRF= -0.19326 -0.00060 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68371 0.00000 0.00000 -0.68371 0.00000 0.00000 0.00000 -0.29718 0.00000 0.00000 -0.29718 0.00000 0.00000 0.00000 0.98089 0.00000 0.00000 0.98089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39406 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40546 *10**21 V / m**2 V20 TOT/SRF= -0.07221 0.00209 V22 TOT/SRF= -0.36376 -0.00628 V22M TOT/SRF= 0.00267 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32207 0.00267 0.00000 -0.32208 0.00000 0.00000 0.00267 0.40545 0.00000 0.00000 0.40546 0.00000 0.00000 0.00000 -0.08338 0.00000 0.00000 -0.08338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0037 0.0000 -0.0037 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58873 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87706 *10**21 V / m**2 V20 TOT/SRF= 3.83786 0.02140 V22 TOT/SRF= -6.66127 -0.03683 V22M TOT/SRF= -0.00683 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87706 -0.00683 0.00000 -8.87706 0.00000 0.00000 -0.00683 4.44548 0.00000 0.00000 4.44548 0.00000 0.00000 0.00000 4.43158 0.00000 0.00000 4.43158 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.395 -458.391 1.795 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754017E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754017E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757777E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443623E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124933E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124933E-04 :DEN : DENSITY INTEGRALS = -24452.49474221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41213 -0.60285 -0.80928 v5,v5c,v5x -1.41213 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852750 -3.3833547 -3.3832849 -3.3826550 -3.3795481 :EIG00006: -3.3776641 -3.3773764 -3.3768926 -3.3746507 -3.3740826 :EIG00011: -3.3728820 -3.3723293 -2.0352840 -2.0352530 -2.0350922 :EIG00016: -2.0350668 -2.0350602 -2.0350449 -2.0349809 -2.0349689 :EIG00021: -2.0349585 -2.0349521 -2.0347449 -2.0347422 -2.0342392 :EIG00026: -2.0342178 -2.0341367 -2.0340041 -2.0339822 -2.0339135 :EIG00031: -2.0338466 -2.0338370 -1.4885789 -1.4790253 -0.4314560 :EIG00036: -0.4308964 -0.4258799 -0.3863134 -0.3806754 -0.3806652 :EIG00041: -0.3414049 -0.2413459 -0.2239825 -0.2040784 0.1548563 :EIG00046: 0.1711863 0.1814237 0.2739922 0.2859530 0.2869453 :EIG00051: 0.2952426 0.2986000 0.3249121 0.3382814 0.3542152 :EIG00056: 0.3544146 0.3697674 0.3706368 0.3829190 0.3876146 :EIG00061: 0.4283354 0.4311639 0.4332520 0.4400589 0.4522808 :EIG00066: 0.4537912 0.4717603 0.4727790 0.4916262 0.4924056 :EIG00071: 0.5137210 0.5353317 0.5449860 0.5876333 0.6936027 :EIG00076: 0.6997559 0.7004486 0.7534685 0.7663082 0.8225551 :EIG00081: 0.8276015 0.8532989 0.8787158 0.9337186 0.9338972 :EIG00086: 0.9366562 0.9398725 0.9511907 0.9720951 0.9801928 :EIG00091: 1.0268972 1.0992025 1.0992751 1.1021810 1.1047038 :EIG00096: 1.1238175 1.1332040 1.1535038 1.1542729 1.1561243 :EIG00101: 1.1595283 1.1618436 1.1618597 1.1738395 1.1776376 :EIG00106: 1.1805987 1.1886554 1.2077610 1.2079500 1.2375128 :EIG00111: 1.2599651 1.2723133 1.3124618 1.3772342 1.3772346 :EIG00116: 1.4446327 1.4461532 1.4817756 1.4999856 1.5055285 :EIG00121: 1.5093439 1.5303450 1.5420442 1.5604465 1.5606674 :EIG00126: 1.5628572 1.5999646 1.6135239 1.6336654 1.6393350 :EIG00131: 1.7232998 1.7304174 1.7600552 1.7956983 1.8686831 :EIG00136: 1.8797206 1.9233159 1.9351121 1.9365993 1.9975931 :EIG00141: 1.9976914 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386410 0.416498 2.00000000 :BAN00061: 61 0.399234 0.431447 2.00000000 :BAN00062: 62 0.413769 0.434459 2.00000000 :BAN00063: 63 0.415753 0.448362 2.00000000 :BAN00064: 64 0.417032 0.453476 2.00000000 :BAN00065: 65 0.424671 0.469073 2.00000000 :BAN00066: 66 0.426120 0.471639 2.00000000 :BAN00067: 67 0.436128 0.479137 2.00000000 :BAN00068: 68 0.436810 0.495063 1.93516694 :BAN00069: 69 0.477443 0.569149 0.06289858 :BAN00070: 70 0.482734 0.574052 0.00193448 :BAN00071: 71 0.507558 0.598206 0.00000000 :BAN00072: 72 0.513701 0.604414 0.00000000 :BAN00073: 73 0.534900 0.631463 0.00000000 :BAN00074: 74 0.544989 0.633805 0.00000000 :BAN00075: 75 0.584443 0.693603 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.318610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4313 5.4567 0.0264 2.1522 2.1556 2.1235 1.1665 1.0761 1.0752 1.1196 1.0193 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3692 0.2875 5.3809 0.4213 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.80905 0.31117 0.49788 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.762778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4275 6.9087 0.0264 2.1549 2.1513 2.1213 1.4061 1.2578 1.4757 1.3652 1.4039 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2542 0.3655 0.2882 6.8331 0.4027 0.0202 0.3278 VXX VYY VZZ UP TO R :VZZ002: -0.66620 -0.84555 1.51175 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815424 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.590810.0174 0.0103 0.5305 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2849 1.5733 0.2889 0.0578 0.3931 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31180 2.22040 0.42861 -0.11681 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2068 0.0243 1.6555 1.6432 1.6433 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2795 0.1908 0.2839 0.2015 0.3433 0.0234 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82974 -0.70269 4.43519 4.39455 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.973796231 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139220186 Ry :2S 001: 2S -59.079611509 Ry :2PP001: 2P* -50.880843329 Ry :2P 001: 2P -49.965705675 Ry :3S 001: 3S -5.843911165 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138000952 Ry :2S 002: 2S -59.078009220 Ry :2PP002: 2P* -50.879289026 Ry :2P 002: 2P -49.964147357 Ry :3S 002: 3S -5.842310253 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.833 391.831 -1.256 0.000 :1S 003: 1S -858.596959777 Ry :2S 003: 2S -108.076615374 Ry :2PP003: 2P* -96.557104046 Ry :2P 003: 2P -93.875338097 Ry :3S 003: 3S -12.950612143 Ry :3PP003: 3P* -9.080202793 Ry :3P 003: 3P -8.710208468 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446419262 Ry :2S 004: 2S -430.952586190 Ry :2PP004: 2P* -406.070531326 Ry :2P 004: 2P -378.049301088 Ry :3S 004: 3S -90.137452976 Ry :3PP004: 3P* -79.675010165 Ry :3P 004: 3P -74.261545613 Ry :3DD004: 3D* -55.838406918 Ry :3D 004: 3D -54.683111202 Ry :4S 004: 4S -16.849898442 Ry :4PP004: 4P* -13.046400209 Ry :4P 004: 4P -11.908921586 Ry :4DD004: 4D* -5.687640864 Ry :4D 004: 4D -5.494543954 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110568 0.000000 14798.374505 14804.485073 :RTO002: 2 6.104517 0.000000 14798.374721 14804.479238 :RTO003: 3 40.471737 0.000000 34820.807879 34861.279616 :RTO004: 4 272.513515 0.000000 320142.190001 320414.703517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4478943 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139432 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04344 0.99988 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4045148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139401 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000214 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0000214 for atom 2 spin 1) 0.0000134 :BIG check (qbig,qrms,qtot) 0.715D-05 0.105D-04 0.134D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54861 DISTAN 0.494D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.130D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Bounds 0.363D+00 0.200D+00 0.304D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.284 RED 0.552 PRED 0.499 NEXT 0.329 :INFO : DMIXM and Projections 0.200D+00 0.329D+00 :DIRP : |BROYD|= 0.867D-04 |PRATT|= 0.260D-04 ANGLE= 4.3 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.698D-04 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4044790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139416 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94415467 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.562 -66.560 0.539 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.539 0.000 -66.560 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.539000000 0.000000000 -66.560000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00925 *10**21 V / m**2 V20 TOT/SRF= 0.87404 -0.02707 V22 TOT/SRF= -0.29509 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79972 0.00000 0.00000 -0.79972 0.00000 0.00000 0.00000 -0.20954 0.00000 0.00000 -0.20954 0.00000 0.00000 0.00000 1.00925 0.00000 0.00000 1.00925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58477 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98146 *10**21 V / m**2 V20 TOT/SRF= 0.84997 -0.02703 V22 TOT/SRF= -0.19322 -0.00060 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68395 0.00000 0.00000 -0.68395 0.00000 0.00000 0.00000 -0.29751 0.00000 0.00000 -0.29751 0.00000 0.00000 0.00000 0.98146 0.00000 0.00000 0.98146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39374 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40597 *10**21 V / m**2 V20 TOT/SRF= -0.07275 0.00208 V22 TOT/SRF= -0.36396 -0.00628 V22M TOT/SRF= 0.00278 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32196 0.00278 0.00000 -0.32197 0.00000 0.00000 0.00278 0.40596 0.00000 0.00000 0.40597 0.00000 0.00000 0.00000 -0.08400 0.00000 0.00000 -0.08400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0038 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58617 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87600 *10**21 V / m**2 V20 TOT/SRF= 3.83777 0.02140 V22 TOT/SRF= -6.66026 -0.03683 V22M TOT/SRF= -0.00667 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87599 -0.00667 0.00000 -8.87600 0.00000 0.00000 -0.00667 4.44452 0.00000 0.00000 4.44452 0.00000 0.00000 0.00000 4.43148 0.00000 0.00000 4.43148 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00147 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.428 -458.424 1.864 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443566E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124872E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124872E-04 :DEN : DENSITY INTEGRALS = -24452.49418841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41213 -0.60285 -0.80928 v5,v5c,v5x -1.41213 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852749 -3.3833562 -3.3832857 -3.3826557 -3.3795480 :EIG00006: -3.3776656 -3.3773776 -3.3768937 -3.3746508 -3.3740826 :EIG00011: -3.3728848 -3.3723321 -2.0352833 -2.0352520 -2.0350915 :EIG00016: -2.0350661 -2.0350595 -2.0350440 -2.0349800 -2.0349680 :EIG00021: -2.0349576 -2.0349512 -2.0347439 -2.0347413 -2.0342383 :EIG00026: -2.0342170 -2.0341359 -2.0340033 -2.0339812 -2.0339127 :EIG00031: -2.0338458 -2.0338361 -1.4885801 -1.4790265 -0.4314568 :EIG00036: -0.4308974 -0.4258813 -0.3863148 -0.3806763 -0.3806662 :EIG00041: -0.3414062 -0.2413473 -0.2239839 -0.2040798 0.1548551 :EIG00046: 0.1711851 0.1814229 0.2739910 0.2859518 0.2869443 :EIG00051: 0.2952413 0.2985990 0.3249115 0.3382802 0.3542142 :EIG00056: 0.3544134 0.3697663 0.3706359 0.3829179 0.3876135 :EIG00061: 0.4283343 0.4311626 0.4332509 0.4400580 0.4522797 :EIG00066: 0.4537901 0.4717594 0.4727780 0.4916252 0.4924045 :EIG00071: 0.5137204 0.5353306 0.5449853 0.5876324 0.6936015 :EIG00076: 0.6997547 0.7004475 0.7534672 0.7663071 0.8225539 :EIG00081: 0.8276004 0.8532977 0.8787145 0.9337174 0.9338962 :EIG00086: 0.9366551 0.9398714 0.9511899 0.9720942 0.9801914 :EIG00091: 1.0268958 1.0992008 1.0992735 1.1021803 1.1047029 :EIG00096: 1.1238157 1.1332021 1.1535018 1.1542711 1.1561223 :EIG00101: 1.1595263 1.1618416 1.1618578 1.1738385 1.1776354 :EIG00106: 1.1805965 1.1886532 1.2077598 1.2079490 1.2375109 :EIG00111: 1.2599639 1.2723120 1.3124607 1.3772326 1.3772330 :EIG00116: 1.4446314 1.4461518 1.4817743 1.4999847 1.5055269 :EIG00121: 1.5093426 1.5303435 1.5420427 1.5604447 1.5606658 :EIG00126: 1.5628561 1.5999637 1.6135221 1.6336643 1.6393338 :EIG00131: 1.7232987 1.7304157 1.7600539 1.7956970 1.8686817 :EIG00136: 1.8797193 1.9233141 1.9351106 1.9365982 1.9975917 :EIG00141: 1.9976902 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386409 0.416497 2.00000000 :BAN00061: 61 0.399233 0.431446 2.00000000 :BAN00062: 62 0.413767 0.434458 2.00000000 :BAN00063: 63 0.415752 0.448361 2.00000000 :BAN00064: 64 0.417031 0.453475 2.00000000 :BAN00065: 65 0.424670 0.469072 2.00000000 :BAN00066: 66 0.426119 0.471638 2.00000000 :BAN00067: 67 0.436127 0.479136 2.00000000 :BAN00068: 68 0.436809 0.495062 1.93516728 :BAN00069: 69 0.477441 0.569148 0.06289800 :BAN00070: 70 0.482733 0.574051 0.00193472 :BAN00071: 71 0.507557 0.598205 0.00000000 :BAN00072: 72 0.513700 0.604413 0.00000000 :BAN00073: 73 0.534899 0.631461 0.00000000 :BAN00074: 74 0.544988 0.633803 0.00000000 :BAN00075: 75 0.584442 0.693601 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.318584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4313 5.4567 0.0264 2.1522 2.1556 2.1235 1.1665 1.0761 1.0752 1.1196 1.0193 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3693 0.2875 5.3809 0.4213 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ001: -0.80910 0.31123 0.49788 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.762798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3934 6.4275 6.9087 0.0264 2.1549 2.1513 2.1213 1.4061 1.2578 1.4757 1.3652 1.4039 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3055 0.2542 0.3655 0.2882 6.8331 0.4027 0.0202 0.3278 VXX VYY VZZ UP TO R :VZZ002: -0.66616 -0.84530 1.51146 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815425 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1947 1.590810.0174 0.0103 0.5305 0.5291 0.5312 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2849 1.5733 0.2889 0.0578 0.3931 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.31183 2.22042 0.42860 -0.11677 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2068 0.0243 1.6555 1.6432 1.6433 0.0444 0.0414 0.0471 0.0465 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2795 0.1908 0.2839 0.2015 0.3433 0.0234 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.82972 -0.70271 4.43518 4.39454 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.973866768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3997264876 = 26.5750833936 sum_i Sigma_oo(i)*n(i)/2= 83.2496826438 *n/2= 83.6279330944 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3907047161 = 26.5687619754 sum_i Sigma_oo(i)*n(i)/2= 83.4363876765 *n/2= 83.5961672454 :EORB -1.23972660552 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139215884 Ry :2S 001: 2S -59.079609376 Ry :2PP001: 2P* -50.880840925 Ry :2P 001: 2P -49.965703297 Ry :3S 001: 3S -5.843911094 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138008894 Ry :2S 002: 2S -59.078015183 Ry :2PP002: 2P* -50.879295305 Ry :2P 002: 2P -49.964153608 Ry :3S 002: 3S -5.842312462 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.852 391.850 -1.297 0.000 :1S 003: 1S -858.596953931 Ry :2S 003: 2S -108.076610830 Ry :2PP003: 2P* -96.557099249 Ry :2P 003: 2P -93.875333333 Ry :3S 003: 3S -12.950611098 Ry :3PP003: 3P* -9.080201771 Ry :3P 003: 3P -8.710207513 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446431252 Ry :2S 004: 2S -430.952596681 Ry :2PP004: 2P* -406.070542148 Ry :2P 004: 2P -378.049311798 Ry :3S 004: 3S -90.137460453 Ry :3PP004: 3P* -79.675017794 Ry :3P 004: 3P -74.261553089 Ry :3DD004: 3D* -55.838414815 Ry :3D 004: 3D -54.683119046 Ry :4S 004: 4S -16.849902520 Ry :4PP004: 4P* -13.046404165 Ry :4P 004: 4P -11.908925370 Ry :4DD004: 4D* -5.687644322 Ry :4D 004: 4D -5.494547359 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.110566 0.000000 14798.374448 14804.485015 :RTO002: 2 6.104513 0.000000 14798.374804 14804.479317 :RTO003: 3 40.471741 0.000000 34820.807768 34861.279509 :RTO004: 4 272.513574 0.000000 320142.190519 320414.704093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4478972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139443 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.04345 0.99988 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4044790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139416 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000099 for atom 1 spin 1) 0.0000053 :BIG check (qbig,qrms,qtot) 0.332D-05 0.415D-05 0.525D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54871 DISTAN 0.178D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.428D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Bounds 0.400D+00 0.200D+00 0.205D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.240 RED 0.334 PRED 0.329 NEXT 0.489 :INFO : DMIXM and Projections 0.200D+00 0.489D+00 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.925D-05 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.498D-04 |PRATT|= 0.232D-04 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4044622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139432 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94415415 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.576 -66.574 0.567 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.567 0.000 -66.574 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.567000000 0.000000000 -66.574000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00938 *10**21 V / m**2 V20 TOT/SRF= 0.87415 -0.02707 V22 TOT/SRF= -0.29513 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79982 0.00000 0.00000 -0.79982 0.00000 0.00000 0.00000 -0.20956 0.00000 0.00000 -0.20956 0.00000 0.00000 0.00000 1.00938 0.00000 0.00000 1.00938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58478 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98156 *10**21 V / m**2 V20 TOT/SRF= 0.85005 -0.02703 V22 TOT/SRF= -0.19317 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68395 0.00000 0.00000 -0.68395 0.00000 0.00000 0.00000 -0.29761 0.00000 0.00000 -0.29761 0.00000 0.00000 0.00000 0.98156 0.00000 0.00000 0.98156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39359 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40611 *10**21 V / m**2 V20 TOT/SRF= -0.07287 0.00208 V22 TOT/SRF= -0.36403 -0.00628 V22M TOT/SRF= 0.00280 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32196 0.00280 0.00000 -0.32197 0.00000 0.00000 0.00280 0.40610 0.00000 0.00000 0.40611 0.00000 0.00000 0.00000 -0.08415 0.00000 0.00000 -0.08415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0038 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58560 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87569 *10**21 V / m**2 V20 TOT/SRF= 3.83776 0.02140 V22 TOT/SRF= -6.65996 -0.03683 V22M TOT/SRF= -0.00663 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87569 -0.00663 0.00000 -8.87569 0.00000 0.00000 -0.00663 4.44423 0.00000 0.00000 4.44423 0.00000 0.00000 0.00000 4.43146 0.00000 0.00000 4.43146 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.436 -458.432 1.870 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757811E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443545E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124849E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124849E-04 :DEN : DENSITY INTEGRALS = -24452.49399897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41213 -0.60285 -0.80928 v5,v5c,v5x -1.41213 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852754 -3.3833563 -3.3832861 -3.3826561 -3.3795485 :EIG00006: -3.3776657 -3.3773780 -3.3768942 -3.3746517 -3.3740836 :EIG00011: -3.3728853 -3.3723326 -2.0352840 -2.0352527 -2.0350922 :EIG00016: -2.0350668 -2.0350602 -2.0350447 -2.0349807 -2.0349687 :EIG00021: -2.0349582 -2.0349519 -2.0347446 -2.0347420 -2.0342390 :EIG00026: -2.0342177 -2.0341366 -2.0340040 -2.0339819 -2.0339134 :EIG00031: -2.0338464 -2.0338368 -1.4885807 -1.4790271 -0.4314573 :EIG00036: -0.4308979 -0.4258818 -0.3863154 -0.3806768 -0.3806668 :EIG00041: -0.3414067 -0.2413477 -0.2239843 -0.2040802 0.1548546 :EIG00046: 0.1711846 0.1814225 0.2739906 0.2859513 0.2869438 :EIG00051: 0.2952409 0.2985985 0.3249112 0.3382797 0.3542138 :EIG00056: 0.3544129 0.3697658 0.3706354 0.3829173 0.3876130 :EIG00061: 0.4283337 0.4311622 0.4332503 0.4400576 0.4522792 :EIG00066: 0.4537896 0.4717590 0.4727775 0.4916247 0.4924039 :EIG00071: 0.5137201 0.5353301 0.5449849 0.5876319 0.6936010 :EIG00076: 0.6997541 0.7004471 0.7534667 0.7663066 0.8225534 :EIG00081: 0.8275999 0.8532972 0.8787140 0.9337169 0.9338957 :EIG00086: 0.9366546 0.9398708 0.9511894 0.9720937 0.9801909 :EIG00091: 1.0268952 1.0992002 1.0992729 1.1021798 1.1047023 :EIG00096: 1.1238152 1.1332015 1.1535012 1.1542706 1.1561217 :EIG00101: 1.1595257 1.1618410 1.1618573 1.1738380 1.1776348 :EIG00106: 1.1805959 1.1886526 1.2077593 1.2079485 1.2375103 :EIG00111: 1.2599634 1.2723115 1.3124602 1.3772321 1.3772324 :EIG00116: 1.4446309 1.4461512 1.4817739 1.4999842 1.5055263 :EIG00121: 1.5093422 1.5303430 1.5420422 1.5604441 1.5606652 :EIG00126: 1.5628556 1.5999632 1.6135215 1.6336638 1.6393333 :EIG00131: 1.7232981 1.7304151 1.7600533 1.7956965 1.8686811 :EIG00136: 1.8797187 1.9233134 1.9351100 1.9365977 1.9975911 :EIG00141: 1.9976897 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386408 0.416496 2.00000000 :BAN00061: 61 0.399232 0.431446 2.00000000 :BAN00062: 62 0.413766 0.434458 2.00000000 :BAN00063: 63 0.415752 0.448361 2.00000000 :BAN00064: 64 0.417031 0.453475 2.00000000 :BAN00065: 65 0.424670 0.469071 2.00000000 :BAN00066: 66 0.426118 0.471638 2.00000000 :BAN00067: 67 0.436126 0.479136 2.00000000 :BAN00068: 68 0.436808 0.495061 1.93516780 :BAN00069: 69 0.477441 0.569148 0.06289745 :BAN00070: 70 0.482732 0.574050 0.00193475 :BAN00071: 71 0.507557 0.598204 0.00000000 :BAN00072: 72 0.513700 0.604413 0.00000000 :BAN00073: 73 0.534899 0.631461 0.00000000 :BAN00074: 74 0.544987 0.633803 0.00000000 :BAN00075: 75 0.584442 0.693601 0.00000000 Energy to separate low and high energystates: 0.10485 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4082 0.0264 2.1519 2.1556 2.1235 1.1606 1.0745 1.0594 1.1108 1.0029 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3323 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.84722 0.34074 0.50648 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9683 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4119 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8927 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82935 -0.75559 1.58494 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589410.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26678 2.39941 0.41410 -0.14732 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060709 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81538 -0.73153 4.42408 4.39130 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975397210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139215327 Ry :2S 001: 2S -59.079609681 Ry :2PP001: 2P* -50.880841129 Ry :2P 001: 2P -49.965703510 Ry :3S 001: 3S -5.843911744 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138008726 Ry :2S 002: 2S -59.078015334 Ry :2PP002: 2P* -50.879295416 Ry :2P 002: 2P -49.964153722 Ry :3S 002: 3S -5.842312805 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.857 391.855 -1.301 0.000 :1S 003: 1S -858.596955340 Ry :2S 003: 2S -108.076612119 Ry :2PP003: 2P* -96.557100569 Ry :2P 003: 2P -93.875334649 Ry :3S 003: 3S -12.950611815 Ry :3PP003: 3P* -9.080202485 Ry :3P 003: 3P -8.710208216 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446431271 Ry :2S 004: 2S -430.952596805 Ry :2PP004: 2P* -406.070542248 Ry :2P 004: 2P -378.049311906 Ry :3S 004: 3S -90.137460806 Ry :3PP004: 3P* -79.675018136 Ry :3P 004: 3P -74.261553442 Ry :3DD004: 3D* -55.838415137 Ry :3D 004: 3D -54.683119371 Ry :4S 004: 4S -16.849903030 Ry :4PP004: 4P* -13.046404675 Ry :4P 004: 4P -11.908925884 Ry :4DD004: 4D* -5.687644837 Ry :4D 004: 4D -5.494547875 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108641 0.000000 14798.374437 14804.483078 :RTO002: 2 6.102503 0.000000 14798.374797 14804.477300 :RTO003: 3 40.470935 0.000000 34820.807784 34861.278720 :RTO004: 4 272.505218 0.000000 320142.190492 320414.695710 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4373474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0441325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128228 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00961 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4044622 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139432 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010517 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007102 :DIS : CHARGE DISTANCE ( 0.0092380 for atom 2 spin 1) 0.0030078 :BIG check (qbig,qrms,qtot) 0.308D-02 0.311D-02 0.301D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54874 DISTAN 0.109D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.416D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Bounds 0.100D+00 0.200D+00 0.223D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.251 RED ****** PRED 0.489 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.449D-02 :DIRP : |BROYD|= 0.222D-03 |PRATT|= 0.283D-02 ANGLE= 134.8 DEGREES :DIRB : |BROYD|= 0.360D-03 |PRATT|= 0.107D-01 ANGLE= 96.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4044740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139456 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95377439 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.579 -66.577 0.569 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.569 0.000 -66.577 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.569000000 0.000000000 -66.577000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.01058 *10**21 V / m**2 V20 TOT/SRF= 0.87519 -0.02707 V22 TOT/SRF= -0.29545 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80074 0.00000 0.00000 -0.80074 0.00000 0.00000 0.00000 -0.20984 0.00000 0.00000 -0.20984 0.00000 0.00000 0.00000 1.01058 0.00000 0.00000 1.01058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58471 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98091 *10**21 V / m**2 V20 TOT/SRF= 0.84949 -0.02703 V22 TOT/SRF= -0.19266 -0.00060 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68311 0.00000 0.00000 -0.68311 0.00000 0.00000 0.00000 -0.29780 0.00000 0.00000 -0.29780 0.00000 0.00000 0.00000 0.98091 0.00000 0.00000 0.98091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39281 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40505 *10**21 V / m**2 V20 TOT/SRF= -0.07169 0.00209 V22 TOT/SRF= -0.36364 -0.00628 V22M TOT/SRF= 0.00255 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32225 0.00255 0.00000 -0.32226 0.00000 0.00000 0.00255 0.40504 0.00000 0.00000 0.40505 0.00000 0.00000 0.00000 -0.08278 0.00000 0.00000 -0.08278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0035 0.0000 -0.0035 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.59123 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87824 *10**21 V / m**2 V20 TOT/SRF= 3.83818 0.02140 V22 TOT/SRF= -6.66227 -0.03683 V22M TOT/SRF= -0.00711 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87824 -0.00711 0.00000 -8.87824 0.00000 0.00000 -0.00711 4.44629 0.00000 0.00000 4.44630 0.00000 0.00000 0.00000 4.43194 0.00000 0.00000 4.43194 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.473 -458.469 1.910 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757746E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443711E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443711E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124920E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124920E-04 :DEN : DENSITY INTEGRALS = -24452.49574743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41213 -0.60285 -0.80928 v5,v5c,v5x -1.41213 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852725 -3.3833533 -3.3832826 -3.3826527 -3.3795455 :EIG00006: -3.3776627 -3.3773752 -3.3768913 -3.3746504 -3.3740823 :EIG00011: -3.3728816 -3.3723288 -2.0352789 -2.0352478 -2.0350870 :EIG00016: -2.0350617 -2.0350551 -2.0350398 -2.0349759 -2.0349637 :EIG00021: -2.0349533 -2.0349470 -2.0347398 -2.0347371 -2.0342341 :EIG00026: -2.0342128 -2.0341316 -2.0339990 -2.0339770 -2.0339084 :EIG00031: -2.0338415 -2.0338318 -1.4885801 -1.4790265 -0.4314570 :EIG00036: -0.4308974 -0.4258812 -0.3863150 -0.3806765 -0.3806662 :EIG00041: -0.3414048 -0.2413453 -0.2239819 -0.2040781 0.1548559 :EIG00046: 0.1711864 0.1814234 0.2739924 0.2859531 0.2869454 :EIG00051: 0.2952429 0.2985999 0.3249131 0.3382817 0.3542153 :EIG00056: 0.3544147 0.3697670 0.3706371 0.3829191 0.3876145 :EIG00061: 0.4283354 0.4311643 0.4332520 0.4400596 0.4522813 :EIG00066: 0.4537917 0.4717616 0.4727795 0.4916263 0.4924057 :EIG00071: 0.5137227 0.5353324 0.5449872 0.5876325 0.6936033 :EIG00076: 0.6997566 0.7004492 0.7534678 0.7663077 0.8225543 :EIG00081: 0.8276008 0.8532981 0.8787154 0.9337175 0.9338961 :EIG00086: 0.9366557 0.9398722 0.9511900 0.9720944 0.9801922 :EIG00091: 1.0268965 1.0992016 1.0992742 1.1021800 1.1047027 :EIG00096: 1.1238164 1.1332028 1.1535027 1.1542717 1.1561230 :EIG00101: 1.1595272 1.1618423 1.1618584 1.1738387 1.1776362 :EIG00106: 1.1805973 1.1886542 1.2077608 1.2079497 1.2375119 :EIG00111: 1.2599652 1.2723132 1.3124616 1.3772332 1.3772337 :EIG00116: 1.4446325 1.4461525 1.4817751 1.4999854 1.5055276 :EIG00121: 1.5093434 1.5303445 1.5420435 1.5604457 1.5606666 :EIG00126: 1.5628571 1.5999644 1.6135229 1.6336651 1.6393340 :EIG00131: 1.7232991 1.7304165 1.7600545 1.7956974 1.8686816 :EIG00136: 1.8797195 1.9233154 1.9351113 1.9365987 1.9975918 :EIG00141: 1.9976902 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386410 0.416497 2.00000000 :BAN00061: 61 0.399234 0.431447 2.00000000 :BAN00062: 62 0.413768 0.434459 2.00000000 :BAN00063: 63 0.415754 0.448363 2.00000000 :BAN00064: 64 0.417032 0.453477 2.00000000 :BAN00065: 65 0.424672 0.469073 2.00000000 :BAN00066: 66 0.426120 0.471641 2.00000000 :BAN00067: 67 0.436128 0.479138 2.00000000 :BAN00068: 68 0.436810 0.495063 1.93516668 :BAN00069: 69 0.477443 0.569149 0.06289816 :BAN00070: 70 0.482734 0.574052 0.00193516 :BAN00071: 71 0.507558 0.598206 0.00000000 :BAN00072: 72 0.513702 0.604415 0.00000000 :BAN00073: 73 0.534901 0.631463 0.00000000 :BAN00074: 74 0.544990 0.633805 0.00000000 :BAN00075: 75 0.584444 0.693603 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269705 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4082 0.0264 2.1519 2.1556 2.1235 1.1606 1.0745 1.0594 1.1108 1.0029 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3323 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.84641 0.34079 0.50562 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9683 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4118 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8927 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82976 -0.75545 1.58521 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814048 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589410.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26672 2.39940 0.41413 -0.14741 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81533 -0.73144 4.42410 4.39123 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975017447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139206971 Ry :2S 001: 2S -59.079602502 Ry :2PP001: 2P* -50.880833702 Ry :2P 001: 2P -49.965696098 Ry :3S 001: 3S -5.843908434 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137999339 Ry :2S 002: 2S -59.078008538 Ry :2PP002: 2P* -50.879288223 Ry :2P 002: 2P -49.964146565 Ry :3S 002: 3S -5.842309890 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.882 391.880 -1.325 0.000 :1S 003: 1S -858.596949542 Ry :2S 003: 2S -108.076606747 Ry :2PP003: 2P* -96.557095137 Ry :2P 003: 2P -93.875329225 Ry :3S 003: 3S -12.950606670 Ry :3PP003: 3P* -9.080197361 Ry :3P 003: 3P -8.710203100 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446417603 Ry :2S 004: 2S -430.952584917 Ry :2PP004: 2P* -406.070529950 Ry :2P 004: 2P -378.049299745 Ry :3S 004: 3S -90.137452808 Ry :3PP004: 3P* -79.675009943 Ry :3P 004: 3P -74.261545446 Ry :3DD004: 3D* -55.838406587 Ry :3D 004: 3D -54.683110890 Ry :4S 004: 4S -16.849899365 Ry :4PP004: 4P* -13.046401158 Ry :4P 004: 4P -11.908922579 Ry :4DD004: 4D* -5.687641917 Ry :4D 004: 4D -5.494545019 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108670 0.000000 14798.374349 14804.483019 :RTO002: 2 6.102504 0.000000 14798.374704 14804.477208 :RTO003: 3 40.470867 0.000000 34820.807767 34861.278633 :RTO004: 4 272.505201 0.000000 320142.189844 320414.695045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4373804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0441188 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128181 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00959 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4044740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139456 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010546 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007051 :DIS : CHARGE DISTANCE ( 0.0092481 for atom 2 spin 1) 0.0030082 :BIG check (qbig,qrms,qtot) 0.308D-02 0.312D-02 0.301D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54841 DISTAN 0.109D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.416D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Bounds 0.999D-01 0.200D+00 0.419D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.207 RED 1.001 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.999D-01 0.239D-02 :DIRP : |BROYD|= 0.320D-03 |PRATT|= 0.280D-02 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.107D-01 ANGLE= 76.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4044910 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95377227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.592 -66.589 0.585 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.585 0.000 -66.589 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.585000000 0.000000000 -66.589000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00917 *10**21 V / m**2 V20 TOT/SRF= 0.87397 -0.02707 V22 TOT/SRF= -0.29485 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79944 0.00000 0.00000 -0.79944 0.00000 0.00000 0.00000 -0.20973 0.00000 0.00000 -0.20973 0.00000 0.00000 0.00000 1.00917 0.00000 0.00000 1.00917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58435 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98210 *10**21 V / m**2 V20 TOT/SRF= 0.85052 -0.02703 V22 TOT/SRF= -0.19331 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68436 0.00000 0.00000 -0.68436 0.00000 0.00000 0.00000 -0.29774 0.00000 0.00000 -0.29774 0.00000 0.00000 0.00000 0.98210 0.00000 0.00000 0.98210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39367 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40625 *10**21 V / m**2 V20 TOT/SRF= -0.07320 0.00208 V22 TOT/SRF= -0.36398 -0.00628 V22M TOT/SRF= 0.00276 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32172 0.00276 0.00000 -0.32173 0.00000 0.00000 0.00276 0.40624 0.00000 0.00000 0.40625 0.00000 0.00000 0.00000 -0.08452 0.00000 0.00000 -0.08452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0038 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58390 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87558 *10**21 V / m**2 V20 TOT/SRF= 3.83787 0.02140 V22 TOT/SRF= -6.65978 -0.03683 V22M TOT/SRF= -0.00666 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87557 -0.00666 0.00000 -8.87558 0.00000 0.00000 -0.00666 4.44398 0.00000 0.00000 4.44399 0.00000 0.00000 0.00000 4.43159 0.00000 0.00000 4.43159 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.459 -458.455 1.896 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757804E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443594E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124851E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124851E-04 :DEN : DENSITY INTEGRALS = -24452.49325983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41214 -0.60285 -0.80928 v5,v5c,v5x -1.41214 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852754 -3.3833589 -3.3832874 -3.3826574 -3.3795484 :EIG00006: -3.3776683 -3.3773794 -3.3768955 -3.3746512 -3.3740830 :EIG00011: -3.3728885 -3.3723358 -2.0352858 -2.0352542 -2.0350940 :EIG00016: -2.0350686 -2.0350620 -2.0350462 -2.0349822 -2.0349702 :EIG00021: -2.0349598 -2.0349534 -2.0347461 -2.0347435 -2.0342406 :EIG00026: -2.0342193 -2.0341383 -2.0340056 -2.0339834 -2.0339150 :EIG00031: -2.0338480 -2.0338383 -1.4885799 -1.4790264 -0.4314561 :EIG00036: -0.4308969 -0.4258811 -0.3863146 -0.3806756 -0.3806658 :EIG00041: -0.3414068 -0.2413480 -0.2239847 -0.2040805 0.1548548 :EIG00046: 0.1711847 0.1814230 0.2739901 0.2859507 0.2869438 :EIG00051: 0.2952410 0.2985990 0.3249108 0.3382793 0.3542138 :EIG00056: 0.3544126 0.3697658 0.3706351 0.3829168 0.3876124 :EIG00061: 0.4283333 0.4311620 0.4332497 0.4400570 0.4522781 :EIG00066: 0.4537889 0.4717577 0.4727770 0.4916243 0.4924036 :EIG00071: 0.5137194 0.5353291 0.5449843 0.5876334 0.6936008 :EIG00076: 0.6997536 0.7004470 0.7534673 0.7663071 0.8225541 :EIG00081: 0.8276006 0.8532977 0.8787140 0.9337176 0.9338969 :EIG00086: 0.9366553 0.9398717 0.9511907 0.9720947 0.9801910 :EIG00091: 1.0268960 1.0992005 1.0992733 1.1021813 1.1047034 :EIG00096: 1.1238154 1.1332017 1.1535013 1.1542707 1.1561218 :EIG00101: 1.1595256 1.1618410 1.1618574 1.1738390 1.1776347 :EIG00106: 1.1805959 1.1886524 1.2077596 1.2079491 1.2375104 :EIG00111: 1.2599640 1.2723116 1.3124607 1.3772324 1.3772325 :EIG00116: 1.4446314 1.4461514 1.4817743 1.4999849 1.5055267 :EIG00121: 1.5093425 1.5303431 1.5420426 1.5604442 1.5606657 :EIG00126: 1.5628560 1.5999638 1.6135219 1.6336642 1.6393337 :EIG00131: 1.7232990 1.7304156 1.7600540 1.7956971 1.8686819 :EIG00136: 1.8797193 1.9233135 1.9351104 1.9365987 1.9975918 :EIG00141: 1.9976907 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386408 0.416496 2.00000000 :BAN00061: 61 0.399232 0.431445 2.00000000 :BAN00062: 62 0.413765 0.434457 2.00000000 :BAN00063: 63 0.415751 0.448360 2.00000000 :BAN00064: 64 0.417030 0.453474 2.00000000 :BAN00065: 65 0.424669 0.469070 2.00000000 :BAN00066: 66 0.426117 0.471637 2.00000000 :BAN00067: 67 0.436126 0.479135 2.00000000 :BAN00068: 68 0.436808 0.495061 1.93516761 :BAN00069: 69 0.477441 0.569148 0.06289785 :BAN00070: 70 0.482732 0.574050 0.00193454 :BAN00071: 71 0.507556 0.598205 0.00000000 :BAN00072: 72 0.513699 0.604413 0.00000000 :BAN00073: 73 0.534898 0.631461 0.00000000 :BAN00074: 74 0.544986 0.633803 0.00000000 :BAN00075: 75 0.584442 0.693601 0.00000000 Energy to separate low and high energystates: 0.10485 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4081 0.0264 2.1519 2.1556 2.1235 1.1606 1.0745 1.0594 1.1108 1.0029 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3323 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.84771 0.34082 0.50689 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9683 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4119 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8928 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82902 -0.75560 1.58462 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814055 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589510.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26682 2.39949 0.41406 -0.14724 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81540 -0.73159 4.42409 4.39131 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975495789 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139214611 Ry :2S 001: 2S -59.079610791 Ry :2PP001: 2P* -50.880842062 Ry :2P 001: 2P -49.965704456 Ry :3S 001: 3S -5.843912023 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138014993 Ry :2S 002: 2S -59.078020540 Ry :2PP002: 2P* -50.879300802 Ry :2P 002: 2P -49.964159091 Ry :3S 002: 3S -5.842315375 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.871 391.868 -1.320 0.000 :1S 003: 1S -858.596955445 Ry :2S 003: 2S -108.076612768 Ry :2PP003: 2P* -96.557101120 Ry :2P 003: 2P -93.875335213 Ry :3S 003: 3S -12.950613462 Ry :3PP003: 3P* -9.080204123 Ry :3P 003: 3P -8.710209867 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446440663 Ry :2S 004: 2S -430.952604788 Ry :2PP004: 2P* -406.070550532 Ry :2P 004: 2P -378.049320087 Ry :3S 004: 3S -90.137466150 Ry :3PP004: 3P* -79.675023614 Ry :3P 004: 3P -74.261558786 Ry :3DD004: 3D* -55.838420842 Ry :3D 004: 3D -54.683125030 Ry :4S 004: 4S -16.849905412 Ry :4PP004: 4P* -13.046406945 Ry :4P 004: 4P -11.908927997 Ry :4DD004: 4D* -5.687646632 Ry :4D 004: 4D -5.494549620 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108629 0.000000 14798.374442 14804.483072 :RTO002: 2 6.102507 0.000000 14798.374855 14804.477362 :RTO003: 3 40.470987 0.000000 34820.807753 34861.278740 :RTO004: 4 272.505280 0.000000 320142.190956 320414.696235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4373085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0441777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128245 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580135 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00963 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4044910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092002 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007133 :DIS : CHARGE DISTANCE ( 0.0092002 for atom 2 spin 1) 0.0029964 :BIG check (qbig,qrms,qtot) 0.307D-02 0.310D-02 0.300D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54890 DISTAN 0.108D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.414D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.333D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Bounds 0.100D+00 0.200D+00 0.351D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.330 RED 0.995 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.285D-02 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.290D-02 ANGLE= 145.6 DEGREES :DIRB : |BROYD|= 0.295D-03 |PRATT|= 0.107D-01 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4045045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139376 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95377914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.589 -66.587 0.576 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.576 0.000 -66.587 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.576000000 0.000000000 -66.587000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00992 *10**21 V / m**2 V20 TOT/SRF= 0.87462 -0.02707 V22 TOT/SRF= -0.29528 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80025 0.00000 0.00000 -0.80025 0.00000 0.00000 0.00000 -0.20968 0.00000 0.00000 -0.20968 0.00000 0.00000 0.00000 1.00992 0.00000 0.00000 1.00992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58476 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98221 *10**21 V / m**2 V20 TOT/SRF= 0.85062 -0.02703 V22 TOT/SRF= -0.19263 -0.00060 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68373 0.00000 0.00000 -0.68373 0.00000 0.00000 0.00000 -0.29848 0.00000 0.00000 -0.29848 0.00000 0.00000 0.00000 0.98221 0.00000 0.00000 0.98221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39223 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40586 *10**21 V / m**2 V20 TOT/SRF= -0.07264 0.00208 V22 TOT/SRF= -0.36391 -0.00628 V22M TOT/SRF= 0.00285 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32197 0.00285 0.00000 -0.32198 0.00000 0.00000 0.00285 0.40585 0.00000 0.00000 0.40586 0.00000 0.00000 0.00000 -0.08388 0.00000 0.00000 -0.08388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0039 0.0000 -0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58666 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87606 *10**21 V / m**2 V20 TOT/SRF= 3.83777 0.02140 V22 TOT/SRF= -6.66033 -0.03683 V22M TOT/SRF= -0.00670 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87606 -0.00670 0.00000 -8.87606 0.00000 0.00000 -0.00670 4.44459 0.00000 0.00000 4.44459 0.00000 0.00000 0.00000 4.43147 0.00000 0.00000 4.43147 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.377 -458.374 1.828 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443611E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443611E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124869E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124869E-04 :DEN : DENSITY INTEGRALS = -24452.49358565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41213 -0.60285 -0.80928 v5,v5c,v5x -1.41213 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852759 -3.3833528 -3.3832855 -3.3826555 -3.3795490 :EIG00006: -3.3776621 -3.3773774 -3.3768935 -3.3746542 -3.3740861 :EIG00011: -3.3728863 -3.3723336 -2.0352855 -2.0352543 -2.0350937 :EIG00016: -2.0350684 -2.0350618 -2.0350463 -2.0349823 -2.0349703 :EIG00021: -2.0349599 -2.0349535 -2.0347463 -2.0347436 -2.0342406 :EIG00026: -2.0342193 -2.0341382 -2.0340056 -2.0339835 -2.0339150 :EIG00031: -2.0338481 -2.0338384 -1.4885803 -1.4790267 -0.4314570 :EIG00036: -0.4308976 -0.4258812 -0.3863147 -0.3806764 -0.3806664 :EIG00041: -0.3414058 -0.2413473 -0.2239838 -0.2040797 0.1548559 :EIG00046: 0.1711853 0.1814237 0.2739923 0.2859520 0.2869439 :EIG00051: 0.2952415 0.2985992 0.3249129 0.3382809 0.3542144 :EIG00056: 0.3544134 0.3697664 0.3706358 0.3829172 0.3876139 :EIG00061: 0.4283331 0.4311629 0.4332496 0.4400593 0.4522796 :EIG00066: 0.4537890 0.4717610 0.4727789 0.4916254 0.4924041 :EIG00071: 0.5137215 0.5353303 0.5449857 0.5876323 0.6936016 :EIG00076: 0.6997543 0.7004467 0.7534677 0.7663071 0.8225540 :EIG00081: 0.8276009 0.8532977 0.8787156 0.9337180 0.9338968 :EIG00086: 0.9366553 0.9398714 0.9511897 0.9720943 0.9801919 :EIG00091: 1.0268956 1.0992004 1.0992731 1.1021802 1.1047027 :EIG00096: 1.1238155 1.1332017 1.1535013 1.1542711 1.1561219 :EIG00101: 1.1595259 1.1618415 1.1618578 1.1738385 1.1776351 :EIG00106: 1.1805961 1.1886528 1.2077602 1.2079493 1.2375107 :EIG00111: 1.2599638 1.2723121 1.3124607 1.3772331 1.3772334 :EIG00116: 1.4446313 1.4461523 1.4817749 1.4999846 1.5055274 :EIG00121: 1.5093434 1.5303436 1.5420430 1.5604448 1.5606658 :EIG00126: 1.5628568 1.5999637 1.6135221 1.6336647 1.6393350 :EIG00131: 1.7232989 1.7304157 1.7600540 1.7956982 1.8686823 :EIG00136: 1.8797202 1.9233143 1.9351111 1.9365987 1.9975924 :EIG00141: 1.9976909 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386409 0.416495 2.00000000 :BAN00061: 61 0.399233 0.431445 2.00000000 :BAN00062: 62 0.413766 0.434457 2.00000000 :BAN00063: 63 0.415753 0.448361 2.00000000 :BAN00064: 64 0.417032 0.453474 2.00000000 :BAN00065: 65 0.424670 0.469072 2.00000000 :BAN00066: 66 0.426118 0.471639 2.00000000 :BAN00067: 67 0.436126 0.479137 2.00000000 :BAN00068: 68 0.436808 0.495062 1.93517620 :BAN00069: 69 0.477442 0.569148 0.06288965 :BAN00070: 70 0.482732 0.574050 0.00193415 :BAN00071: 71 0.507558 0.598205 0.00000000 :BAN00072: 72 0.513701 0.604413 0.00000000 :BAN00073: 73 0.534899 0.631461 0.00000000 :BAN00074: 74 0.544988 0.633803 0.00000000 :BAN00075: 75 0.584442 0.693602 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4082 0.0264 2.1519 2.1556 2.1235 1.1606 1.0745 1.0594 1.1108 1.0029 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3324 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.84641 0.34102 0.50540 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9683 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4118 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8927 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82951 -0.75469 1.58420 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814055 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589510.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26683 2.39936 0.41413 -0.14730 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81547 -0.73153 4.42415 4.39132 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975412122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139222527 Ry :2S 001: 2S -59.079614849 Ry :2PP001: 2P* -50.880846606 Ry :2P 001: 2P -49.965708958 Ry :3S 001: 3S -5.843912816 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138008203 Ry :2S 002: 2S -59.078014363 Ry :2PP002: 2P* -50.879294501 Ry :2P 002: 2P -49.964152802 Ry :3S 002: 3S -5.842311652 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.823 391.821 -1.275 0.000 :1S 003: 1S -858.596958139 Ry :2S 003: 2S -108.076614528 Ry :2PP003: 2P* -96.557103039 Ry :2P 003: 2P -93.875337111 Ry :3S 003: 3S -12.950613547 Ry :3PP003: 3P* -9.080204199 Ry :3P 003: 3P -8.710209913 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446434732 Ry :2S 004: 2S -430.952599708 Ry :2PP004: 2P* -406.070545275 Ry :2P 004: 2P -378.049314891 Ry :3S 004: 3S -90.137462587 Ry :3PP004: 3P* -79.675019974 Ry :3P 004: 3P -74.261555223 Ry :3DD004: 3D* -55.838417074 Ry :3D 004: 3D -54.683121288 Ry :4S 004: 4S -16.849903654 Ry :4PP004: 4P* -13.046405262 Ry :4P 004: 4P -11.908926417 Ry :4DD004: 4D* -5.687645268 Ry :4D 004: 4D -5.494548289 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108627 0.000000 14798.374532 14804.483159 :RTO002: 2 6.102497 0.000000 14798.374806 14804.477302 :RTO003: 3 40.470968 0.000000 34820.807812 34861.278780 :RTO004: 4 272.505246 0.000000 320142.190671 320414.695917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4373293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0441110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128252 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00959 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4045045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139376 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010448 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007093 :DIS : CHARGE DISTANCE ( 0.0092531 for atom 2 spin 1) 0.0030123 :BIG check (qbig,qrms,qtot) 0.308D-02 0.312D-02 0.301D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54876 DISTAN 0.109D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.417D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Bounds 0.998D-01 0.200D+00 0.489D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.280 RED 1.006 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.998D-01 0.205D-02 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.285D-02 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.107D-01 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4044938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139402 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95377536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.555 -66.553 0.553 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.553 0.000 -66.553 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.553000000 0.000000000 -66.553000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00925 *10**21 V / m**2 V20 TOT/SRF= 0.87404 -0.02707 V22 TOT/SRF= -0.29504 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79966 0.00000 0.00000 -0.79966 0.00000 0.00000 0.00000 -0.20959 0.00000 0.00000 -0.20959 0.00000 0.00000 0.00000 1.00925 0.00000 0.00000 1.00925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58466 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98174 *10**21 V / m**2 V20 TOT/SRF= 0.85021 -0.02704 V22 TOT/SRF= -0.19348 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68434 0.00000 0.00000 -0.68434 0.00000 0.00000 0.00000 -0.29739 0.00000 0.00000 -0.29739 0.00000 0.00000 0.00000 0.98174 0.00000 0.00000 0.98174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39415 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40655 *10**21 V / m**2 V20 TOT/SRF= -0.07345 0.00208 V22 TOT/SRF= -0.36413 -0.00628 V22M TOT/SRF= 0.00289 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32172 0.00289 0.00000 -0.32173 0.00000 0.00000 0.00289 0.40653 0.00000 0.00000 0.40655 0.00000 0.00000 0.00000 -0.08482 0.00000 0.00000 -0.08482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0040 0.0000 -0.0040 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58274 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87476 *10**21 V / m**2 V20 TOT/SRF= 3.83765 0.02140 V22 TOT/SRF= -6.65909 -0.03683 V22M TOT/SRF= -0.00651 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87476 -0.00651 0.00000 -8.87476 0.00000 0.00000 -0.00651 4.44342 0.00000 0.00000 4.44343 0.00000 0.00000 0.00000 4.43133 0.00000 0.00000 4.43133 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.467 -458.463 1.916 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753935E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443494E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443494E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124878E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124878E-04 :DEN : DENSITY INTEGRALS = -24452.49417176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41214 -0.60285 -0.80928 v5,v5c,v5x -1.41214 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852743 -3.3833587 -3.3832862 -3.3826563 -3.3795473 :EIG00006: -3.3776682 -3.3773786 -3.3768947 -3.3746509 -3.3740828 :EIG00011: -3.3728874 -3.3723347 -2.0352828 -2.0352514 -2.0350910 :EIG00016: -2.0350656 -2.0350590 -2.0350433 -2.0349793 -2.0349673 :EIG00021: -2.0349569 -2.0349505 -2.0347433 -2.0347406 -2.0342377 :EIG00026: -2.0342164 -2.0341354 -2.0340027 -2.0339805 -2.0339121 :EIG00031: -2.0338451 -2.0338354 -1.4885798 -1.4790262 -0.4314560 :EIG00036: -0.4308967 -0.4258808 -0.3863146 -0.3806755 -0.3806656 :EIG00041: -0.3414059 -0.2413468 -0.2239835 -0.2040794 0.1548553 :EIG00046: 0.1711856 0.1814232 0.2739908 0.2859512 0.2869442 :EIG00051: 0.2952421 0.2985996 0.3249110 0.3382801 0.3542143 :EIG00056: 0.3544133 0.3697659 0.3706354 0.3829174 0.3876127 :EIG00061: 0.4283340 0.4311631 0.4332502 0.4400576 0.4522785 :EIG00066: 0.4537893 0.4717585 0.4727778 0.4916247 0.4924040 :EIG00071: 0.5137199 0.5353299 0.5449847 0.5876337 0.6936019 :EIG00076: 0.6997547 0.7004480 0.7534678 0.7663075 0.8225545 :EIG00081: 0.8276009 0.8532980 0.8787144 0.9337179 0.9338970 :EIG00086: 0.9366558 0.9398722 0.9511910 0.9720949 0.9801915 :EIG00091: 1.0268965 1.0992012 1.0992740 1.1021814 1.1047035 :EIG00096: 1.1238160 1.1332023 1.1535020 1.1542712 1.1561225 :EIG00101: 1.1595264 1.1618417 1.1618580 1.1738393 1.1776354 :EIG00106: 1.1805966 1.1886532 1.2077603 1.2079497 1.2375111 :EIG00111: 1.2599649 1.2723125 1.3124615 1.3772329 1.3772331 :EIG00116: 1.4446321 1.4461520 1.4817750 1.4999854 1.5055272 :EIG00121: 1.5093431 1.5303439 1.5420432 1.5604450 1.5606663 :EIG00126: 1.5628565 1.5999644 1.6135225 1.6336647 1.6393339 :EIG00131: 1.7232994 1.7304163 1.7600545 1.7956974 1.8686822 :EIG00136: 1.8797196 1.9233144 1.9351111 1.9365991 1.9975920 :EIG00141: 1.9976907 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386408 0.416497 2.00000000 :BAN00061: 61 0.399232 0.431445 2.00000000 :BAN00062: 62 0.413765 0.434458 2.00000000 :BAN00063: 63 0.415751 0.448360 2.00000000 :BAN00064: 64 0.417030 0.453474 2.00000000 :BAN00065: 65 0.424669 0.469071 2.00000000 :BAN00066: 66 0.426118 0.471638 2.00000000 :BAN00067: 67 0.436126 0.479135 2.00000000 :BAN00068: 68 0.436808 0.495062 1.93516564 :BAN00069: 69 0.477441 0.569149 0.06289961 :BAN00070: 70 0.482732 0.574051 0.00193475 :BAN00071: 71 0.507557 0.598205 0.00000000 :BAN00072: 72 0.513700 0.604414 0.00000000 :BAN00073: 73 0.534898 0.631461 0.00000000 :BAN00074: 74 0.544987 0.633803 0.00000000 :BAN00075: 75 0.584442 0.693602 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4081 0.0264 2.1519 2.1556 2.1235 1.1606 1.0745 1.0594 1.1108 1.0029 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3323 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.84731 0.34090 0.50642 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9684 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4119 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8928 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82916 -0.75564 1.58481 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814051 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589410.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26677 2.39950 0.41409 -0.14732 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81533 -0.73155 4.42405 4.39128 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975322931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139209605 Ry :2S 001: 2S -59.079605886 Ry :2PP001: 2P* -50.880837067 Ry :2P 001: 2P -49.965699473 Ry :3S 001: 3S -5.843910739 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138011420 Ry :2S 002: 2S -59.078018106 Ry :2PP002: 2P* -50.879298192 Ry :2P 002: 2P -49.964156497 Ry :3S 002: 3S -5.842314892 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.874 391.871 -1.328 0.000 :1S 003: 1S -858.596952404 Ry :2S 003: 2S -108.076609498 Ry :2PP003: 2P* -96.557097879 Ry :2P 003: 2P -93.875331968 Ry :3S 003: 3S -12.950610461 Ry :3PP003: 3P* -9.080201136 Ry :3P 003: 3P -8.710206892 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446433095 Ry :2S 004: 2S -430.952598456 Ry :2PP004: 2P* -406.070543942 Ry :2P 004: 2P -378.049313585 Ry :3S 004: 3S -90.137461964 Ry :3PP004: 3P* -79.675019320 Ry :3P 004: 3P -74.261554598 Ry :3DD004: 3D* -55.838416368 Ry :3D 004: 3D -54.683120593 Ry :4S 004: 4S -16.849903415 Ry :4PP004: 4P* -13.046405022 Ry :4P 004: 4P -11.908926180 Ry :4DD004: 4D* -5.687645023 Ry :4D 004: 4D -5.494548044 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108645 0.000000 14798.374372 14804.483018 :RTO002: 2 6.102511 0.000000 14798.374815 14804.477326 :RTO003: 3 40.470946 0.000000 34820.807747 34861.278693 :RTO004: 4 272.505252 0.000000 320142.190597 320414.695849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4373151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0441834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128204 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00962 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4044938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139402 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029722 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010511 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007091 :DIS : CHARGE DISTANCE ( 0.0091947 for atom 2 spin 1) 0.0029956 :BIG check (qbig,qrms,qtot) 0.306D-02 0.310D-02 0.300D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54900 DISTAN 0.108D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.414D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Bounds 0.100D+00 0.200D+00 0.431D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.279 RED 0.993 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.232D-02 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.285D-02 ANGLE= 156.1 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.107D-01 ANGLE= 114.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4044755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139395 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95378016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.595 -66.592 0.588 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.588 0.000 -66.592 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.588000000 0.000000000 -66.592000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00907 *10**21 V / m**2 V20 TOT/SRF= 0.87388 -0.02707 V22 TOT/SRF= -0.29501 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79954 0.00000 0.00000 -0.79954 0.00000 0.00000 0.00000 -0.20953 0.00000 0.00000 -0.20953 0.00000 0.00000 0.00000 1.00907 0.00000 0.00000 1.00907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58471 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98191 *10**21 V / m**2 V20 TOT/SRF= 0.85036 -0.02703 V22 TOT/SRF= -0.19316 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68412 0.00000 0.00000 -0.68412 0.00000 0.00000 0.00000 -0.29779 0.00000 0.00000 -0.29779 0.00000 0.00000 0.00000 0.98191 0.00000 0.00000 0.98191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39344 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40618 *10**21 V / m**2 V20 TOT/SRF= -0.07297 0.00208 V22 TOT/SRF= -0.36403 -0.00628 V22M TOT/SRF= 0.00283 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32190 0.00283 0.00000 -0.32191 0.00000 0.00000 0.00283 0.40616 0.00000 0.00000 0.40618 0.00000 0.00000 0.00000 -0.08426 0.00000 0.00000 -0.08426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0039 0.0000 -0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58510 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87549 *10**21 V / m**2 V20 TOT/SRF= 3.83772 0.02140 V22 TOT/SRF= -6.65978 -0.03683 V22M TOT/SRF= -0.00658 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87549 -0.00658 0.00000 -8.87549 0.00000 0.00000 -0.00658 4.44407 0.00000 0.00000 4.44408 0.00000 0.00000 0.00000 4.43142 0.00000 0.00000 4.43142 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00143 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.408 -458.404 1.829 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443557E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124833E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124833E-04 :DEN : DENSITY INTEGRALS = -24452.49312936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35641 -0.35641 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13422 -0.35641 -0.77781 v5,v5c,v5x -1.13422 -0.35641 -0.77781 :VZERY:v0,v0c,v0x -1.41213 -0.60285 -0.80928 v5,v5c,v5x -1.41213 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852777 -3.3833565 -3.3832878 -3.3826579 -3.3795508 :EIG00006: -3.3776658 -3.3773793 -3.3768954 -3.3746534 -3.3740853 :EIG00011: -3.3728867 -3.3723340 -2.0352870 -2.0352557 -2.0350952 :EIG00016: -2.0350699 -2.0350633 -2.0350477 -2.0349836 -2.0349717 :EIG00021: -2.0349612 -2.0349549 -2.0347476 -2.0347449 -2.0342420 :EIG00026: -2.0342207 -2.0341397 -2.0340070 -2.0339849 -2.0339164 :EIG00031: -2.0338495 -2.0338398 -1.4885802 -1.4790266 -0.4314569 :EIG00036: -0.4308976 -0.4258815 -0.3863149 -0.3806763 -0.3806664 :EIG00041: -0.3414073 -0.2413486 -0.2239852 -0.2040809 0.1548544 :EIG00046: 0.1711841 0.1814223 0.2739901 0.2859506 0.2869431 :EIG00051: 0.2952403 0.2985982 0.3249105 0.3382791 0.3542132 :EIG00056: 0.3544122 0.3697654 0.3706346 0.3829164 0.3876125 :EIG00061: 0.4283327 0.4311615 0.4332493 0.4400569 0.4522783 :EIG00066: 0.4537884 0.4717581 0.4727769 0.4916241 0.4924032 :EIG00071: 0.5137190 0.5353289 0.5449839 0.5876321 0.6936002 :EIG00076: 0.6997532 0.7004461 0.7534666 0.7663064 0.8225534 :EIG00081: 0.8276000 0.8532970 0.8787138 0.9337171 0.9338961 :EIG00086: 0.9366545 0.9398707 0.9511896 0.9720938 0.9801907 :EIG00091: 1.0268952 1.0992002 1.0992729 1.1021802 1.1047024 :EIG00096: 1.1238152 1.1332016 1.1535012 1.1542707 1.1561218 :EIG00101: 1.1595256 1.1618411 1.1618574 1.1738381 1.1776350 :EIG00106: 1.1805960 1.1886525 1.2077590 1.2079483 1.2375102 :EIG00111: 1.2599629 1.2723110 1.3124599 1.3772321 1.3772324 :EIG00116: 1.4446306 1.4461511 1.4817737 1.4999838 1.5055263 :EIG00121: 1.5093420 1.5303426 1.5420421 1.5604439 1.5606651 :EIG00126: 1.5628553 1.5999628 1.6135214 1.6336635 1.6393334 :EIG00131: 1.7232981 1.7304149 1.7600532 1.7956966 1.8686814 :EIG00136: 1.8797189 1.9233131 1.9351099 1.9365977 1.9975913 :EIG00141: 1.9976900 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386408 0.416495 2.00000000 :BAN00061: 61 0.399232 0.431445 2.00000000 :BAN00062: 62 0.413765 0.434457 2.00000000 :BAN00063: 63 0.415751 0.448360 2.00000000 :BAN00064: 64 0.417030 0.453474 2.00000000 :BAN00065: 65 0.424669 0.469070 2.00000000 :BAN00066: 66 0.426117 0.471637 2.00000000 :BAN00067: 67 0.436125 0.479135 2.00000000 :BAN00068: 68 0.436808 0.495061 1.93517035 :BAN00069: 69 0.477440 0.569147 0.06289528 :BAN00070: 70 0.482731 0.574050 0.00193437 :BAN00071: 71 0.507556 0.598204 0.00000000 :BAN00072: 72 0.513699 0.604412 0.00000000 :BAN00073: 73 0.534898 0.631460 0.00000000 :BAN00074: 74 0.544986 0.633802 0.00000000 :BAN00075: 75 0.584441 0.693600 0.00000000 Energy to separate low and high energystates: 0.10485 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4082 0.0264 2.1519 2.1556 2.1235 1.1606 1.0745 1.0594 1.1108 1.0029 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3324 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.84744 0.34073 0.50670 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9683 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4118 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8927 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82920 -0.75548 1.58468 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814055 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589510.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26682 2.39937 0.41409 -0.14726 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060706 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81545 -0.73155 4.42411 4.39134 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975583227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139223045 Ry :2S 001: 2S -59.079616045 Ry :2PP001: 2P* -50.880847732 Ry :2P 001: 2P -49.965710092 Ry :3S 001: 3S -5.843914233 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138011782 Ry :2S 002: 2S -59.078017297 Ry :2PP002: 2P* -50.879297540 Ry :2P 002: 2P -49.964155831 Ry :3S 002: 3S -5.842313400 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.840 391.838 -1.277 0.000 :1S 003: 1S -858.596959628 Ry :2S 003: 2S -108.076616067 Ry :2PP003: 2P* -96.557104576 Ry :2P 003: 2P -93.875338648 Ry :3S 003: 3S -12.950614957 Ry :3PP003: 3P* -9.080205608 Ry :3P 003: 3P -8.710211319 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446436805 Ry :2S 004: 2S -430.952601437 Ry :2PP004: 2P* -406.070547080 Ry :2P 004: 2P -378.049316670 Ry :3S 004: 3S -90.137463636 Ry :3PP004: 3P* -79.675021057 Ry :3P 004: 3P -74.261556272 Ry :3DD004: 3D* -55.838418217 Ry :3D 004: 3D -54.683122419 Ry :4S 004: 4S -16.849903973 Ry :4PP004: 4P* -13.046405557 Ry :4P 004: 4P -11.908926677 Ry :4DD004: 4D* -5.687645466 Ry :4D 004: 4D -5.494548477 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108627 0.000000 14798.374523 14804.483151 :RTO002: 2 6.102501 0.000000 14798.374830 14804.477331 :RTO003: 3 40.470977 0.000000 34820.807814 34861.278792 :RTO004: 4 272.505212 0.000000 320142.190784 320414.695997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4373208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0441210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128253 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00960 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4044755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139395 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010473 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007133 :DIS : CHARGE DISTANCE ( 0.0092471 for atom 2 spin 1) 0.0030131 :BIG check (qbig,qrms,qtot) 0.308D-02 0.312D-02 0.301D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54878 DISTAN 0.109D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.417D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Bounds 0.999D-01 0.200D+00 0.100D+03 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.213 RED 1.006 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.999D-01 0.824D-03 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.279D-02 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.264D-03 |PRATT|= 0.107D-01 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4045180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562285 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139364 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95377654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.568 -66.566 0.552 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.552 0.000 -66.566 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.552000000 0.000000000 -66.566000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51271E+00 :EFG001: EFG = 1.00863 *10**21 V / m**2 V20 TOT/SRF= 0.87350 -0.02707 V22 TOT/SRF= -0.29472 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79904 0.00000 0.00000 -0.79904 0.00000 0.00000 0.00000 -0.20959 0.00000 0.00000 -0.20959 0.00000 0.00000 0.00000 1.00863 0.00000 0.00000 1.00863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58440 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98135 *10**21 V / m**2 V20 TOT/SRF= 0.84988 -0.02704 V22 TOT/SRF= -0.19398 -0.00061 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68466 0.00000 0.00000 -0.68466 0.00000 0.00000 0.00000 -0.29669 0.00000 0.00000 -0.29669 0.00000 0.00000 0.00000 0.98135 0.00000 0.00000 0.98135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39534 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29383E+00 :EFG003: EFG = 0.40642 *10**21 V / m**2 V20 TOT/SRF= -0.07342 0.00208 V22 TOT/SRF= -0.36402 -0.00628 V22M TOT/SRF= 0.00277 -0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32163 0.00277 0.00000 -0.32164 0.00000 0.00000 0.00277 0.40641 0.00000 0.00000 0.40642 0.00000 0.00000 0.00000 -0.08478 0.00000 0.00000 -0.08478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0038 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.58279 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87517 *10**21 V / m**2 V20 TOT/SRF= 3.83773 0.02140 V22 TOT/SRF= -6.65945 -0.03683 V22M TOT/SRF= -0.00656 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87516 -0.00656 0.00000 -8.87517 0.00000 0.00000 -0.00656 4.44374 0.00000 0.00000 4.44374 0.00000 0.00000 0.00000 4.43143 0.00000 0.00000 4.43143 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.457 -458.453 1.878 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757797E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443521E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124910E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124910E-04 :DEN : DENSITY INTEGRALS = -24452.49401870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35642 -0.35642 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60285 -0.60285 :VZERO:v0,v0c,v0x -1.13423 -0.35642 -0.77781 v5,v5c,v5x -1.13423 -0.35642 -0.77781 :VZERY:v0,v0c,v0x -1.41214 -0.60285 -0.80928 v5,v5c,v5x -1.41214 -0.60285 -0.80928 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852739 -3.3833610 -3.3832867 -3.3826568 -3.3795469 :EIG00006: -3.3776705 -3.3773787 -3.3768948 -3.3746484 -3.3740802 :EIG00011: -3.3728867 -3.3723340 -2.0352846 -2.0352531 -2.0350928 :EIG00016: -2.0350674 -2.0350608 -2.0350450 -2.0349810 -2.0349691 :EIG00021: -2.0349586 -2.0349523 -2.0347450 -2.0347423 -2.0342394 :EIG00026: -2.0342182 -2.0341371 -2.0340045 -2.0339823 -2.0339139 :EIG00031: -2.0338469 -2.0338372 -1.4885790 -1.4790254 -0.4314552 :EIG00036: -0.4308959 -0.4258800 -0.3863136 -0.3806747 -0.3806648 :EIG00041: -0.3414056 -0.2413466 -0.2239833 -0.2040792 0.1548557 :EIG00046: 0.1711860 0.1814237 0.2739905 0.2859516 0.2869451 :EIG00051: 0.2952424 0.2986002 0.3249107 0.3382801 0.3542148 :EIG00056: 0.3544138 0.3697668 0.3706360 0.3829183 0.3876131 :EIG00061: 0.4283351 0.4311633 0.4332516 0.4400572 0.4522789 :EIG00066: 0.4537903 0.4717576 0.4727776 0.4916251 0.4924049 :EIG00071: 0.5137193 0.5353303 0.5449847 0.5876346 0.6936020 :EIG00076: 0.6997550 0.7004486 0.7534684 0.7663083 0.8225553 :EIG00081: 0.8276015 0.8532990 0.8787147 0.9337186 0.9338978 :EIG00086: 0.9366564 0.9398729 0.9511918 0.9720957 0.9801921 :EIG00091: 1.0268974 1.0992020 1.0992748 1.1021822 1.1047047 :EIG00096: 1.1238169 1.1332033 1.1535029 1.1542721 1.1561234 :EIG00101: 1.1595273 1.1618425 1.1618588 1.1738401 1.1776364 :EIG00106: 1.1805976 1.1886541 1.2077607 1.2079502 1.2375119 :EIG00111: 1.2599654 1.2723128 1.3124619 1.3772336 1.3772338 :EIG00116: 1.4446327 1.4461526 1.4817755 1.4999862 1.5055280 :EIG00121: 1.5093435 1.5303446 1.5420440 1.5604458 1.5606672 :EIG00126: 1.5628569 1.5999651 1.6135234 1.6336654 1.6393344 :EIG00131: 1.7233003 1.7304173 1.7600554 1.7956979 1.8686832 :EIG00136: 1.8797203 1.9233150 1.9351117 1.9365998 1.9975929 :EIG00141: 1.9976917 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386408 0.416498 2.00000000 :BAN00061: 61 0.399232 0.431447 2.00000000 :BAN00062: 62 0.413766 0.434459 2.00000000 :BAN00063: 63 0.415751 0.448361 2.00000000 :BAN00064: 64 0.417030 0.453476 2.00000000 :BAN00065: 65 0.424670 0.469071 2.00000000 :BAN00066: 66 0.426119 0.471638 2.00000000 :BAN00067: 67 0.436127 0.479136 2.00000000 :BAN00068: 68 0.436809 0.495062 1.93516155 :BAN00069: 69 0.477441 0.569149 0.06290384 :BAN00070: 70 0.482733 0.574052 0.00193460 :BAN00071: 71 0.507557 0.598206 0.00000000 :BAN00072: 72 0.513699 0.604414 0.00000000 :BAN00073: 73 0.534899 0.631462 0.00000000 :BAN00074: 74 0.544987 0.633804 0.00000000 :BAN00075: 75 0.584443 0.693602 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4081 0.0264 2.1519 2.1556 2.1235 1.1605 1.0745 1.0594 1.1108 1.0029 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3323 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.84832 0.34071 0.50761 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9684 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4119 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8928 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82881 -0.75641 1.58522 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589410.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26676 2.39957 0.41406 -0.14730 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81533 -0.73159 4.42402 4.39131 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975357386 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139211725 Ry :2S 001: 2S -59.079607205 Ry :2PP001: 2P* -50.880838516 Ry :2P 001: 2P -49.965700909 Ry :3S 001: 3S -5.843910233 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138011187 Ry :2S 002: 2S -59.078018133 Ry :2PP002: 2P* -50.879298179 Ry :2P 002: 2P -49.964156488 Ry :3S 002: 3S -5.842315249 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.868 391.865 -1.307 0.000 :1S 003: 1S -858.596956391 Ry :2S 003: 2S -108.076612976 Ry :2PP003: 2P* -96.557101459 Ry :2P 003: 2P -93.875335535 Ry :3S 003: 3S -12.950612366 Ry :3PP003: 3P* -9.080203023 Ry :3P 003: 3P -8.710208746 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446431437 Ry :2S 004: 2S -430.952596874 Ry :2PP004: 2P* -406.070542340 Ry :2P 004: 2P -378.049311990 Ry :3S 004: 3S -90.137460617 Ry :3PP004: 3P* -79.675017960 Ry :3P 004: 3P -74.261553252 Ry :3DD004: 3D* -55.838414985 Ry :3D 004: 3D -54.683119214 Ry :4S 004: 4S -16.849902411 Ry :4PP004: 4P* -13.046404029 Ry :4P 004: 4P -11.908925205 Ry :4DD004: 4D* -5.687644077 Ry :4D 004: 4D -5.494547103 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108636 0.000000 14798.374414 14804.483050 :RTO002: 2 6.102516 0.000000 14798.374807 14804.477322 :RTO003: 3 40.470973 0.000000 34820.807797 34861.278770 :RTO004: 4 272.505249 0.000000 320142.190553 320414.695802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4373074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0442024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128221 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00964 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4045180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562285 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139364 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010465 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007081 :DIS : CHARGE DISTANCE ( 0.0091792 for atom 2 spin 1) 0.0029894 :BIG check (qbig,qrms,qtot) 0.306D-02 0.309D-02 0.299D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54900 DISTAN 0.108D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.413D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Bounds 0.101D+00 0.200D+00 0.509D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.265 RED 0.992 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.197D-02 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.284D-02 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.437D-03 |PRATT|= 0.107D-01 ANGLE= 62.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4046559 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139208 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95378050 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.590 -66.588 0.571 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.571 0.000 -66.588 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.571000000 0.000000000 -66.588000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51272E+00 :EFG001: EFG = 1.00723 *10**21 V / m**2 V20 TOT/SRF= 0.87229 -0.02708 V22 TOT/SRF= -0.29394 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79755 0.00000 0.00000 -0.79755 0.00000 0.00000 0.00000 -0.20968 0.00000 0.00000 -0.20968 0.00000 0.00000 0.00000 1.00723 0.00000 0.00000 1.00723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58365 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.98076 *10**21 V / m**2 V20 TOT/SRF= 0.84936 -0.02704 V22 TOT/SRF= -0.19553 -0.00062 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68591 0.00000 0.00000 -0.68591 0.00000 0.00000 0.00000 -0.29485 0.00000 0.00000 -0.29485 0.00000 0.00000 0.00000 0.98076 0.00000 0.00000 0.98076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.39874 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29384E+00 :EFG003: EFG = 0.40661 *10**21 V / m**2 V20 TOT/SRF= -0.07408 0.00207 V22 TOT/SRF= -0.36383 -0.00628 V22M TOT/SRF= 0.00267 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32106 0.00267 0.00000 -0.32107 0.00000 0.00000 0.00267 0.40660 0.00000 0.00000 0.40661 0.00000 0.00000 0.00000 -0.08554 0.00000 0.00000 -0.08554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0037 0.0000 -0.0037 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.57925 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17324E+00 :EFG004: EFG = -8.87495 *10**21 V / m**2 V20 TOT/SRF= 3.83770 0.02140 V22 TOT/SRF= -6.65925 -0.03683 V22M TOT/SRF= -0.00653 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87495 -0.00653 0.00000 -8.87495 0.00000 0.00000 -0.00653 4.44355 0.00000 0.00000 4.44355 0.00000 0.00000 0.00000 4.43140 0.00000 0.00000 4.43140 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.444 -458.441 1.841 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757742E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443515E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125071E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125071E-04 :DEN : DENSITY INTEGRALS = -24452.49420381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35642 -0.35642 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60286 -0.60286 :VZERO:v0,v0c,v0x -1.13424 -0.35642 -0.77781 v5,v5c,v5x -1.13424 -0.35642 -0.77781 :VZERY:v0,v0c,v0x -1.41215 -0.60286 -0.80929 v5,v5c,v5x -1.41215 -0.60286 -0.80929 :VZERX:v0,v0c,v0x -0.46406 0.19259 -0.65665 v5,v5c,v5x -0.46406 0.19259 -0.65665 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852709 -3.3833686 -3.3832874 -3.3826575 -3.3795438 :EIG00006: -3.3776782 -3.3773791 -3.3768952 -3.3746418 -3.3740737 :EIG00011: -3.3728878 -3.3723351 -2.0352860 -2.0352542 -2.0350942 :EIG00016: -2.0350688 -2.0350622 -2.0350460 -2.0349820 -2.0349702 :EIG00021: -2.0349598 -2.0349534 -2.0347460 -2.0347433 -2.0342404 :EIG00026: -2.0342193 -2.0341383 -2.0340056 -2.0339834 -2.0339151 :EIG00031: -2.0338481 -2.0338383 -1.4885753 -1.4790217 -0.4314510 :EIG00036: -0.4308918 -0.4258757 -0.3863094 -0.3806707 -0.3806609 :EIG00041: -0.3414024 -0.2413436 -0.2239805 -0.2040763 0.1548589 :EIG00046: 0.1711894 0.1814270 0.2739916 0.2859534 0.2869482 :EIG00051: 0.2952458 0.2986039 0.3249106 0.3382820 0.3542176 :EIG00056: 0.3544167 0.3697699 0.3706379 0.3829210 0.3876144 :EIG00061: 0.4283385 0.4311662 0.4332548 0.4400574 0.4522793 :EIG00066: 0.4537925 0.4717559 0.4727786 0.4916267 0.4924075 :EIG00071: 0.5137183 0.5353315 0.5449850 0.5876401 0.6936046 :EIG00076: 0.6997573 0.7004520 0.7534727 0.7663124 0.8225597 :EIG00081: 0.8276054 0.8533034 0.8787172 0.9337226 0.9339022 :EIG00086: 0.9366604 0.9398772 0.9511964 0.9721001 0.9801954 :EIG00091: 1.0269021 1.0992059 1.0992789 1.1021867 1.1047099 :EIG00096: 1.1238207 1.1332073 1.1535067 1.1542759 1.1561273 :EIG00101: 1.1595312 1.1618463 1.1618627 1.1738445 1.1776402 :EIG00106: 1.1806014 1.1886579 1.2077641 1.2079540 1.2375158 :EIG00111: 1.2599697 1.2723162 1.3124659 1.3772374 1.3772375 :EIG00116: 1.4446368 1.4461563 1.4817795 1.4999907 1.5055322 :EIG00121: 1.5093472 1.5303487 1.5420483 1.5604500 1.5606718 :EIG00126: 1.5628602 1.5999695 1.6135282 1.6336691 1.6393380 :EIG00131: 1.7233051 1.7304223 1.7600603 1.7957017 1.8686882 :EIG00136: 1.8797245 1.9233191 1.9351162 1.9366045 1.9975975 :EIG00141: 1.9976965 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386410 0.416503 2.00000000 :BAN00061: 61 0.399233 0.431449 2.00000000 :BAN00062: 62 0.413767 0.434462 2.00000000 :BAN00063: 63 0.415752 0.448362 2.00000000 :BAN00064: 64 0.417029 0.453478 2.00000000 :BAN00065: 65 0.424672 0.469071 2.00000000 :BAN00066: 66 0.426121 0.471637 2.00000000 :BAN00067: 67 0.436129 0.479136 2.00000000 :BAN00068: 68 0.436812 0.495064 1.93515100 :BAN00069: 69 0.477442 0.569153 0.06291503 :BAN00070: 70 0.482736 0.574055 0.00193397 :BAN00071: 71 0.507559 0.598209 0.00000000 :BAN00072: 72 0.513698 0.604417 0.00000000 :BAN00073: 73 0.534899 0.631464 0.00000000 :BAN00074: 74 0.544988 0.633806 0.00000000 :BAN00075: 75 0.584445 0.693605 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4081 0.0264 2.1519 2.1556 2.1235 1.1605 1.0745 1.0594 1.1108 1.0028 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3408 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3323 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.85045 0.34065 0.50979 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.821823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9684 0.0264 2.1550 2.1509 2.1212 1.4188 1.2657 1.4933 1.3787 1.4119 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8929 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82774 -0.75805 1.58579 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814054 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589410.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26670 2.39985 0.41399 -0.14729 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81530 -0.73171 4.42394 4.39136 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.975219344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139211346 Ry :2S 001: 2S -59.079606059 Ry :2PP001: 2P* -50.880837499 Ry :2P 001: 2P -49.965699881 Ry :3S 001: 3S -5.843907503 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138013054 Ry :2S 002: 2S -59.078020919 Ry :2PP002: 2P* -50.879300841 Ry :2P 002: 2P -49.964159160 Ry :3S 002: 3S -5.842318352 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.859 391.857 -1.288 0.000 :1S 003: 1S -858.596960502 Ry :2S 003: 2S -108.076616152 Ry :2PP003: 2P* -96.557104797 Ry :2P 003: 2P -93.875338852 Ry :3S 003: 3S -12.950613810 Ry :3PP003: 3P* -9.080204434 Ry :3P 003: 3P -8.710210117 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446428318 Ry :2S 004: 2S -430.952593938 Ry :2PP004: 2P* -406.070539370 Ry :2P 004: 2P -378.049309032 Ry :3S 004: 3S -90.137457900 Ry :3PP004: 3P* -79.675015232 Ry :3P 004: 3P -74.261550534 Ry :3DD004: 3D* -55.838412242 Ry :3D 004: 3D -54.683116474 Ry :4S 004: 4S -16.849899820 Ry :4PP004: 4P* -13.046401430 Ry :4P 004: 4P -11.908922600 Ry :4DD004: 4D* -5.687641432 Ry :4D 004: 4D -5.494544453 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108621 0.000000 14798.374458 14804.483079 :RTO002: 2 6.102537 0.000000 14798.374806 14804.477343 :RTO003: 3 40.471050 0.000000 34820.807860 34861.278910 :RTO004: 4 272.505300 0.000000 320142.190530 320414.695830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4372324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0443155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128212 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00969 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4046559 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8139208 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010338 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007009 :DIS : CHARGE DISTANCE ( 0.0090819 for atom 2 spin 1) 0.0029581 :BIG check (qbig,qrms,qtot) 0.303D-02 0.306D-02 0.296D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.54940 DISTAN 0.106D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.409D-01 % :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.334D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Bounds 0.102D+00 0.200D+00 0.221D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.342 RED 0.989 PRED 0.002 NEXT 0.005 :INFO : DMIXM and Projections 0.102D+00 0.453D-02 :DIRP : |BROYD|= 0.839D-03 |PRATT|= 0.290D-02 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.107D-01 ANGLE= 61.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4050315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561684 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138795 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95379148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.586 -66.584 0.553 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.553 0.000 -66.584 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.553000000 0.000000000 -66.584000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51274E+00 :EFG001: EFG = 1.00388 *10**21 V / m**2 V20 TOT/SRF= 0.86939 -0.02709 V22 TOT/SRF= -0.29191 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79385 0.00000 0.00000 -0.79385 0.00000 0.00000 0.00000 -0.21003 0.00000 0.00000 -0.21003 0.00000 0.00000 0.00000 1.00388 0.00000 0.00000 1.00388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58156 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51309E+00 :EFG002: EFG = 0.97921 *10**21 V / m**2 V20 TOT/SRF= 0.84802 -0.02706 V22 TOT/SRF= -0.19963 -0.00064 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68924 0.00000 0.00000 -0.68924 0.00000 0.00000 0.00000 -0.28997 0.00000 0.00000 -0.28997 0.00000 0.00000 0.00000 0.97921 0.00000 0.00000 0.97921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.40775 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29385E+00 :EFG003: EFG = 0.40706 *10**21 V / m**2 V20 TOT/SRF= -0.07585 0.00206 V22 TOT/SRF= -0.36325 -0.00627 V22M TOT/SRF= 0.00239 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31946 0.00239 0.00000 -0.31947 0.00000 0.00000 0.00239 0.40705 0.00000 0.00000 0.40706 0.00000 0.00000 0.00000 -0.08759 0.00000 0.00000 -0.08759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0033 0.0000 -0.0033 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.56966 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17326E+00 :EFG004: EFG = -8.87459 *10**21 V / m**2 V20 TOT/SRF= 3.83766 0.02140 V22 TOT/SRF= -6.65891 -0.03683 V22M TOT/SRF= -0.00647 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87458 -0.00647 0.00000 -8.87459 0.00000 0.00000 -0.00647 4.44323 0.00000 0.00000 4.44324 0.00000 0.00000 0.00000 4.43135 0.00000 0.00000 4.43135 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.427 -458.423 1.800 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757561E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443483E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125528E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125528E-04 :DEN : DENSITY INTEGRALS = -24452.49517145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35645 -0.35645 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60288 -0.60288 :VZERO:v0,v0c,v0x -1.13427 -0.35645 -0.77782 v5,v5c,v5x -1.13427 -0.35645 -0.77782 :VZERY:v0,v0c,v0x -1.41217 -0.60288 -0.80929 v5,v5c,v5x -1.41217 -0.60288 -0.80929 :VZERX:v0,v0c,v0x -0.46407 0.19259 -0.65666 v5,v5c,v5x -0.46407 0.19259 -0.65666 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852612 -3.3833899 -3.3832885 -3.3826586 -3.3795337 :EIG00006: -3.3776999 -3.3773798 -3.3768960 -3.3746236 -3.3740553 :EIG00011: -3.3728917 -3.3723392 -2.0352859 -2.0352536 -2.0350941 :EIG00016: -2.0350687 -2.0350622 -2.0350450 -2.0349810 -2.0349696 :EIG00021: -2.0349591 -2.0349527 -2.0347450 -2.0347423 -2.0342396 :EIG00026: -2.0342186 -2.0341378 -2.0340051 -2.0339827 -2.0339148 :EIG00031: -2.0338476 -2.0338377 -1.4885660 -1.4790126 -0.4314401 :EIG00036: -0.4308812 -0.4258646 -0.3862986 -0.3806603 -0.3806507 :EIG00041: -0.3413931 -0.2413348 -0.2239720 -0.2040678 0.1548678 :EIG00046: 0.1711992 0.1814362 0.2739948 0.2859582 0.2869569 :EIG00051: 0.2952557 0.2986144 0.3249108 0.3382874 0.3542255 :EIG00056: 0.3544249 0.3697781 0.3706435 0.3829286 0.3876178 :EIG00061: 0.4283480 0.4311749 0.4332638 0.4400583 0.4522803 :EIG00066: 0.4537986 0.4717518 0.4727819 0.4916310 0.4924150 :EIG00071: 0.5137165 0.5353351 0.5449864 0.5876548 0.6936124 :EIG00076: 0.6997641 0.7004617 0.7534845 0.7663234 0.8225715 :EIG00081: 0.8276157 0.8533154 0.8787243 0.9337335 0.9339141 :EIG00086: 0.9366713 0.9398893 0.9512087 0.9721121 0.9802046 :EIG00091: 1.0269146 1.0992160 1.0992894 1.1021986 1.1047240 :EIG00096: 1.1238306 1.1332176 1.1535163 1.1542856 1.1561371 :EIG00101: 1.1595412 1.1618559 1.1618725 1.1738562 1.1776497 :EIG00106: 1.1806109 1.1886673 1.2077738 1.2079647 1.2375258 :EIG00111: 1.2599818 1.2723257 1.3124769 1.3772475 1.3772475 :EIG00116: 1.4446481 1.4461667 1.4817905 1.5000032 1.5055438 :EIG00121: 1.5093574 1.5303600 1.5420602 1.5604612 1.5606841 :EIG00126: 1.5628696 1.5999819 1.6135407 1.6336798 1.6393480 :EIG00131: 1.7233184 1.7304358 1.7600735 1.7957123 1.8687016 :EIG00136: 1.8797359 1.9233302 1.9351284 1.9366175 1.9976099 :EIG00141: 1.9977096 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386414 0.416516 2.00000000 :BAN00061: 61 0.399236 0.431457 2.00000000 :BAN00062: 62 0.413771 0.434471 2.00000000 :BAN00063: 63 0.415753 0.448366 2.00000000 :BAN00064: 64 0.417027 0.453484 2.00000000 :BAN00065: 65 0.424678 0.469073 2.00000000 :BAN00066: 66 0.426127 0.471638 2.00000000 :BAN00067: 67 0.436134 0.479137 2.00000000 :BAN00068: 68 0.436819 0.495071 1.93512145 :BAN00069: 69 0.477445 0.569164 0.06294617 :BAN00070: 70 0.482743 0.574065 0.00193238 :BAN00071: 71 0.507564 0.598217 0.00000000 :BAN00072: 72 0.513696 0.604426 0.00000000 :BAN00073: 73 0.534901 0.631471 0.00000000 :BAN00074: 74 0.544991 0.633812 0.00000000 :BAN00075: 75 0.584451 0.693612 0.00000000 Energy to separate low and high energystates: 0.10487 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48348 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.269477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4310 5.4079 0.0264 2.1519 2.1556 2.1235 1.1605 1.0745 1.0595 1.1108 1.0027 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2990 6.0621 -3.3407 0.0758 -0.2825 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2521 0.3689 0.2876 5.3321 0.4224 0.0202 0.3289 VXX VYY VZZ UP TO R :VZZ001: -0.85595 0.34068 0.51527 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.822072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9687 0.0264 2.1550 2.1509 2.1212 1.4189 1.2658 1.4934 1.3787 1.4120 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2990 6.0619 -3.3393 0.0756 -0.2826 0.0062 -0.5003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2541 0.3651 0.2884 6.8931 0.4012 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.82486 -0.76240 1.58726 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.589410.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2598 0.0175 -0.3873 9.9596 -2.0345 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2852 1.5719 0.2892 0.0577 0.3928 0.0099 0.4144 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26650 2.40068 0.41383 -0.14733 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060700 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2060 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7511 -0.3985 0.0053 -0.2763 0.0009 -0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2797 0.1907 0.2841 0.2007 0.3430 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81516 -0.73199 4.42370 4.39146 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.974679315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139206547 Ry :2S 001: 2S -59.079599622 Ry :2PP001: 2P* -50.880831322 Ry :2P 001: 2P -49.965693681 Ry :3S 001: 3S -5.843898497 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138020695 Ry :2S 002: 2S -59.078030752 Ry :2PP002: 2P* -50.879310391 Ry :2P 002: 2P -49.964168734 Ry :3S 002: 3S -5.842327770 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.845 391.843 -1.271 0.000 :1S 003: 1S -858.596963830 Ry :2S 003: 2S -108.076617923 Ry :2PP003: 2P* -96.557106809 Ry :2P 003: 2P -93.875340834 Ry :3S 003: 3S -12.950613820 Ry :3PP003: 3P* -9.080204386 Ry :3P 003: 3P -8.710210019 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446421844 Ry :2S 004: 2S -430.952587826 Ry :2PP004: 2P* -406.070533199 Ry :2P 004: 2P -378.049302881 Ry :3S 004: 3S -90.137452079 Ry :3PP004: 3P* -79.675009394 Ry :3P 004: 3P -74.261544709 Ry :3DD004: 3D* -55.838406391 Ry :3D 004: 3D -54.683110628 Ry :4S 004: 4S -16.849893961 Ry :4PP004: 4P* -13.046395533 Ry :4P 004: 4P -11.908916665 Ry :4DD004: 4D* -5.687635347 Ry :4D 004: 4D -5.494538349 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108590 0.000000 14798.374537 14804.483127 :RTO002: 2 6.102591 0.000000 14798.374832 14804.477423 :RTO003: 3 40.471227 0.000000 34820.807939 34861.279167 :RTO004: 4 272.505480 0.000000 320142.190519 320414.696000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4370348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0446490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128159 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00985 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4050315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561684 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138795 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0588173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087938 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010006 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006792 :DIS : CHARGE DISTANCE ( 0.0087938 for atom 2 spin 1) 0.0028642 :BIG check (qbig,qrms,qtot) 0.293D-02 0.296D-02 0.286D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.55042 DISTAN 0.103D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.396D-01 % :REDuction and DMIX in Broyd: 1.0941 0.2000 :INFO : Dynamic rescale 0.345D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Bounds 0.105D+00 0.200D+00 0.143D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.452 RED 0.968 PRED 0.005 NEXT 0.070 :INFO : DMIXM and Projections 0.105D+00 0.701D-01 :DIRP : |BROYD|= 0.255D-01 |PRATT|= 0.298D-02 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.371D-01 |PRATT|= 0.108D-01 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4165634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126150 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95382203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.582 -66.580 0.529 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.529 0.000 -66.580 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.529000000 0.000000000 -66.580000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.90742 *10**21 V / m**2 V20 TOT/SRF= 0.78585 -0.02752 V22 TOT/SRF= -0.23161 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68532 0.00000 0.00000 -0.68532 0.00000 0.00000 0.00000 -0.22210 0.00000 0.00000 -0.22210 0.00000 0.00000 0.00000 0.90742 0.00000 0.00000 0.90742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51048 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51331E+00 :EFG002: EFG = 0.93388 *10**21 V / m**2 V20 TOT/SRF= 0.80876 -0.02763 V22 TOT/SRF= -0.32215 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78909 0.00000 0.00000 -0.78909 0.00000 0.00000 0.00000 -0.14479 0.00000 0.00000 -0.14479 0.00000 0.00000 0.00000 0.93388 0.00000 0.00000 0.93388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68991 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29424E+00 :EFG003: EFG = 0.41884 *10**21 V / m**2 V20 TOT/SRF= -0.12832 0.00169 V22 TOT/SRF= -0.34470 -0.00612 V22M TOT/SRF= -0.00597 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27062 -0.00597 0.00000 -0.27067 0.00000 0.00000 -0.00597 0.41879 0.00000 0.00000 0.41884 0.00000 0.00000 0.00000 -0.14817 0.00000 0.00000 -0.14817 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000 0.0087 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.29246 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17368E+00 :EFG004: EFG = -8.86828 *10**21 V / m**2 V20 TOT/SRF= 3.83657 0.02141 V22 TOT/SRF= -6.65323 -0.03688 V22M TOT/SRF= -0.00465 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86827 -0.00465 0.00000 -8.86828 0.00000 0.00000 -0.00465 4.43819 0.00000 0.00000 4.43819 0.00000 0.00000 0.00000 4.43009 0.00000 0.00000 4.43009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.750 -457.749 0.604 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751510E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3442343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3442343E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139746E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139746E-04 :DEN : DENSITY INTEGRALS = -24452.52303079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35721 -0.35721 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60340 -0.60340 :VZERO:v0,v0c,v0x -1.13532 -0.35721 -0.77810 v5,v5c,v5x -1.13532 -0.35721 -0.77810 :VZERY:v0,v0c,v0x -1.41292 -0.60340 -0.80951 v5,v5c,v5x -1.41292 -0.60340 -0.80951 :VZERX:v0,v0c,v0x -0.46414 0.19267 -0.65681 v5,v5c,v5x -0.46414 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849979 -3.3840108 -3.3833251 -3.3826955 -3.3792498 :EIG00006: -3.3783446 -3.3774079 -3.3769239 -3.3740992 -3.3735259 :EIG00011: -3.3730127 -3.3724653 -2.0352788 -2.0352279 -2.0350870 :EIG00016: -2.0350617 -2.0350551 -2.0350091 -2.0349452 -2.0349439 :EIG00021: -2.0349335 -2.0349271 -2.0347092 -2.0347066 -2.0342092 :EIG00026: -2.0341935 -2.0341186 -2.0339842 -2.0339546 -2.0338978 :EIG00031: -2.0338253 -2.0338112 -1.4882887 -1.4787380 -0.4311137 :EIG00036: -0.4305617 -0.4255305 -0.3859740 -0.3803485 -0.3803459 :EIG00041: -0.3411110 -0.2410658 -0.2237128 -0.2038102 0.1551393 :EIG00046: 0.1714960 0.1817163 0.2740949 0.2860991 0.2872169 :EIG00051: 0.2955568 0.2989333 0.3249186 0.3384534 0.3544621 :EIG00056: 0.3546717 0.3700247 0.3708098 0.3831525 0.3877178 :EIG00061: 0.4286306 0.4314399 0.4335287 0.4400856 0.4522993 :EIG00066: 0.4539750 0.4716280 0.4728809 0.4917605 0.4926349 :EIG00071: 0.5136568 0.5354410 0.5450288 0.5880997 0.6938487 :EIG00076: 0.6999647 0.7007506 0.7538434 0.7666542 0.8229277 :EIG00081: 0.8279311 0.8536764 0.8789393 0.9340619 0.9342728 :EIG00086: 0.9370046 0.9402538 0.9515801 0.9724723 0.9804802 :EIG00091: 1.0272933 1.0995191 1.0996051 1.1025562 1.1051508 :EIG00096: 1.1241272 1.1335267 1.1538039 1.1545765 1.1564296 :EIG00101: 1.1598400 1.1621437 1.1621652 1.1742097 1.1779334 :EIG00106: 1.1808943 1.1889495 1.2080694 1.2082902 1.2378270 :EIG00111: 1.2603480 1.2726154 1.3128091 1.3775493 1.3775540 :EIG00116: 1.4449898 1.4464813 1.4821274 1.5003828 1.5058951 :EIG00121: 1.5096701 1.5307021 1.5424202 1.5607995 1.5610551 :EIG00126: 1.5631522 1.6003576 1.6139201 1.6340050 1.6396531 :EIG00131: 1.7237202 1.7308422 1.7604738 1.7960339 1.8691094 :EIG00136: 1.8800845 1.9236667 1.9354995 1.9370106 1.9979854 :EIG00141: 1.9981048 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386543 0.416874 2.00000000 :BAN00061: 61 0.399314 0.431668 2.00000000 :BAN00062: 62 0.413858 0.434732 2.00000000 :BAN00063: 63 0.415785 0.448471 2.00000000 :BAN00064: 64 0.416960 0.453660 2.00000000 :BAN00065: 65 0.424841 0.469036 2.00000000 :BAN00066: 66 0.426304 0.471633 2.00000000 :BAN00067: 67 0.436287 0.479175 2.00000000 :BAN00068: 68 0.437023 0.495258 1.93426459 :BAN00069: 69 0.477542 0.569484 0.06385578 :BAN00070: 70 0.482967 0.574349 0.00187964 :BAN00071: 71 0.507704 0.598461 0.00000000 :BAN00072: 72 0.513640 0.604676 0.00000000 :BAN00073: 73 0.534959 0.631681 0.00000000 :BAN00074: 74 0.545077 0.634007 0.00000000 :BAN00075: 75 0.584646 0.693849 0.00000000 Energy to separate low and high energystates: 0.10514 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48364 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.264930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.4036 0.0264 2.1519 2.1555 2.1235 1.1584 1.0748 1.0604 1.1105 0.9996 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2822 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3688 0.2879 5.3278 0.4226 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -1.02027 0.34399 0.67628 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.829695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9762 0.0264 2.1550 2.1509 2.1212 1.4199 1.2676 1.4953 1.3789 1.4145 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2543 0.3651 0.2887 6.9005 0.4013 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.73738 -0.89231 1.62968 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813985 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2854 1.5718 0.2894 0.0576 0.3930 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26106 2.42556 0.40892 -0.14786 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060577 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2799 0.1906 0.2843 0.2005 0.3432 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80992 -0.74027 4.41647 4.39345 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.958418964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139109352 Ry :2S 001: 2S -59.079435745 Ry :2PP001: 2P* -50.880677614 Ry :2P 001: 2P -49.965539064 Ry :3S 001: 3S -5.843631816 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138271476 Ry :2S 002: 2S -59.078345529 Ry :2PP002: 2P* -50.879616994 Ry :2P 002: 2P -49.964476012 Ry :3S 002: 3S -5.842623502 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.350 391.350 -0.789 0.000 :1S 003: 1S -858.597049948 Ry :2S 003: 2S -108.076657711 Ry :2PP003: 2P* -96.557153592 Ry :2P 003: 2P -93.875386730 Ry :3S 003: 3S -12.950607601 Ry :3PP003: 3P* -9.080196424 Ry :3P 003: 3P -8.710200707 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446245001 Ry :2S 004: 2S -430.952419962 Ry :2PP004: 2P* -406.070364008 Ry :2P 004: 2P -378.049134159 Ry :3S 004: 3S -90.137287983 Ry :3PP004: 3P* -79.674845060 Ry :3P 004: 3P -74.261380505 Ry :3DD004: 3D* -55.838242145 Ry :3D 004: 3D -54.682946425 Ry :4S 004: 4S -16.849723406 Ry :4PP004: 4P* -13.046223688 Ry :4P 004: 4P -11.908743479 Ry :4DD004: 4D* -5.687457243 Ry :4D 004: 4D -5.494359586 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107614 0.000000 14798.377500 14804.485114 :RTO002: 2 6.104198 0.000000 14798.375814 14804.480013 :RTO003: 3 40.476569 0.000000 34820.810143 34861.286712 :RTO004: 4 272.511263 0.000000 320142.190982 320414.702245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4309342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0548788 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126419 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01467 0.99996 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4165634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126150 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000842 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000465 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000483 :DIS : CHARGE DISTANCE ( 0.0002632 for atom 1 spin 1) 0.0000977 :BIG check (qbig,qrms,qtot) 0.877D-04 0.911D-04 0.977D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58312 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.205D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Bounds 0.210D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.198 RED 0.060 PRED 0.070 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.582D-03 |PRATT|= 0.351D-03 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.742D-03 |PRATT|= 0.627D-03 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4164312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539017 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0548071 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578145 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95479925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.399 -66.399 -0.185 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.185 0.000 -66.399 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.185000000 0.000000000 -66.399000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.91252 *10**21 V / m**2 V20 TOT/SRF= 0.79027 -0.02750 V22 TOT/SRF= -0.23348 -0.00076 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68974 0.00000 0.00000 -0.68974 0.00000 0.00000 0.00000 -0.22278 0.00000 0.00000 -0.22278 0.00000 0.00000 0.00000 0.91252 0.00000 0.00000 0.91252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51172 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51331E+00 :EFG002: EFG = 0.93615 *10**21 V / m**2 V20 TOT/SRF= 0.81073 -0.02763 V22 TOT/SRF= -0.31926 -0.00129 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78734 0.00000 0.00000 -0.78734 0.00000 0.00000 0.00000 -0.14881 0.00000 0.00000 -0.14881 0.00000 0.00000 0.00000 0.93615 0.00000 0.00000 0.93615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68208 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29423E+00 :EFG003: EFG = 0.41860 *10**21 V / m**2 V20 TOT/SRF= -0.12805 0.00170 V22 TOT/SRF= -0.34462 -0.00613 V22M TOT/SRF= -0.00560 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27069 -0.00560 0.00000 -0.27074 0.00000 0.00000 -0.00560 0.41855 0.00000 0.00000 0.41860 0.00000 0.00000 0.00000 -0.14786 0.00000 0.00000 -0.14786 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0081 0.0000 0.0081 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.29354 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17367E+00 :EFG004: EFG = -8.86880 *10**21 V / m**2 V20 TOT/SRF= 3.83638 0.02141 V22 TOT/SRF= -6.65387 -0.03688 V22M TOT/SRF= -0.00440 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86880 -0.00440 0.00000 -8.86880 0.00000 0.00000 -0.00440 4.43893 0.00000 0.00000 4.43893 0.00000 0.00000 0.00000 4.42987 0.00000 0.00000 4.42987 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00102 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.851 -457.850 0.808 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3442068E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3442068E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139625E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139625E-04 :DEN : DENSITY INTEGRALS = -24452.52199594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35720 -0.35720 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60339 -0.60339 :VZERO:v0,v0c,v0x -1.13530 -0.35720 -0.77810 v5,v5c,v5x -1.13530 -0.35720 -0.77810 :VZERY:v0,v0c,v0x -1.41290 -0.60339 -0.80951 v5,v5c,v5x -1.41290 -0.60339 -0.80951 :VZERX:v0,v0c,v0x -0.46414 0.19267 -0.65681 v5,v5c,v5x -0.46414 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850022 -3.3840050 -3.3833262 -3.3826965 -3.3792546 :EIG00006: -3.3783382 -3.3774097 -3.3769258 -3.3741183 -3.3735451 :EIG00011: -3.3730197 -3.3724721 -2.0352761 -2.0352254 -2.0350843 :EIG00016: -2.0350589 -2.0350523 -2.0350070 -2.0349431 -2.0349414 :EIG00021: -2.0349310 -2.0349247 -2.0347070 -2.0347044 -2.0342070 :EIG00026: -2.0341912 -2.0341161 -2.0339818 -2.0339521 -2.0338951 :EIG00031: -2.0338227 -2.0338088 -1.4882937 -1.4787430 -0.4311185 :EIG00036: -0.4305664 -0.4255366 -0.3859802 -0.3803533 -0.3803506 :EIG00041: -0.3411164 -0.2410707 -0.2237178 -0.2038153 0.1551339 :EIG00046: 0.1714913 0.1817105 0.2740927 0.2860922 0.2872089 :EIG00051: 0.2955527 0.2989273 0.3249182 0.3384495 0.3544552 :EIG00056: 0.3546652 0.3700167 0.3708043 0.3831447 0.3877105 :EIG00061: 0.4286225 0.4314358 0.4335194 0.4400842 0.4522917 :EIG00066: 0.4539664 0.4716287 0.4728783 0.4917534 0.4926273 :EIG00071: 0.5136577 0.5354363 0.5450266 0.5880941 0.6938449 :EIG00076: 0.6999589 0.7007440 0.7538371 0.7666470 0.8229217 :EIG00081: 0.8279260 0.8536686 0.8789343 0.9340566 0.9342667 :EIG00086: 0.9369997 0.9402488 0.9515753 0.9724660 0.9804730 :EIG00091: 1.0272879 1.0995137 1.0995996 1.1025512 1.1051424 :EIG00096: 1.1241215 1.1335206 1.1537984 1.1545702 1.1564238 :EIG00101: 1.1598339 1.1621375 1.1621589 1.1742042 1.1779271 :EIG00106: 1.1808881 1.1889434 1.2080645 1.2082846 1.2378213 :EIG00111: 1.2603434 1.2726105 1.3128046 1.3775436 1.3775481 :EIG00116: 1.4449840 1.4464750 1.4821217 1.5003759 1.5058889 :EIG00121: 1.5096649 1.5306952 1.5424130 1.5607929 1.5610481 :EIG00126: 1.5631464 1.6003510 1.6139134 1.6339985 1.6396467 :EIG00131: 1.7237133 1.7308346 1.7604664 1.7960282 1.8691011 :EIG00136: 1.8800780 1.9236609 1.9354928 1.9370049 1.9979778 :EIG00141: 1.9980968 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386536 0.416865 2.00000000 :BAN00061: 61 0.399308 0.431659 2.00000000 :BAN00062: 62 0.413852 0.434725 2.00000000 :BAN00063: 63 0.415780 0.448464 2.00000000 :BAN00064: 64 0.416957 0.453652 2.00000000 :BAN00065: 65 0.424833 0.469036 2.00000000 :BAN00066: 66 0.426296 0.471633 2.00000000 :BAN00067: 67 0.436280 0.479170 2.00000000 :BAN00068: 68 0.437015 0.495252 1.93427897 :BAN00069: 69 0.477539 0.569478 0.06384068 :BAN00070: 70 0.482959 0.574344 0.00188035 :BAN00071: 71 0.507697 0.598456 0.00000000 :BAN00072: 72 0.513640 0.604671 0.00000000 :BAN00073: 73 0.534956 0.631676 0.00000000 :BAN00074: 74 0.545073 0.634002 0.00000000 :BAN00075: 75 0.584640 0.693845 0.00000000 Energy to separate low and high energystates: 0.10513 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48364 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.265033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.4037 0.0264 2.1519 2.1555 2.1235 1.1584 1.0748 1.0603 1.1106 0.9997 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2822 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2523 0.3688 0.2879 5.3279 0.4226 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -1.01540 0.34569 0.66971 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.829610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9761 0.0264 2.1550 2.1509 2.1212 1.4199 1.2676 1.4952 1.3789 1.4145 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2543 0.3651 0.2887 6.9004 0.4013 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.73825 -0.88913 1.62738 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813977 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2854 1.5718 0.2894 0.0576 0.3930 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26106 2.42510 0.40899 -0.14792 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060574 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2799 0.1906 0.2843 0.2005 0.3432 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80993 -0.73993 4.41656 4.39337 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.958815193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139120078 Ry :2S 001: 2S -59.079446513 Ry :2PP001: 2P* -50.880688347 Ry :2P 001: 2P -49.965549801 Ry :3S 001: 3S -5.843640334 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138270678 Ry :2S 002: 2S -59.078344815 Ry :2PP002: 2P* -50.879616244 Ry :2P 002: 2P -49.964475266 Ry :3S 002: 3S -5.842624076 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.411 391.410 -0.908 0.000 :1S 003: 1S -858.597039534 Ry :2S 003: 2S -108.076648912 Ry :2PP003: 2P* -96.557144438 Ry :2P 003: 2P -93.875377623 Ry :3S 003: 3S -12.950604612 Ry :3PP003: 3P* -9.080193505 Ry :3P 003: 3P -8.710197911 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446259178 Ry :2S 004: 2S -430.952432972 Ry :2PP004: 2P* -406.070377294 Ry :2P 004: 2P -378.049147353 Ry :3S 004: 3S -90.137298175 Ry :3PP004: 3P* -79.674855398 Ry :3P 004: 3P -74.261390690 Ry :3DD004: 3D* -55.838252753 Ry :3D 004: 3D -54.682956981 Ry :4S 004: 4S -16.849730087 Ry :4PP004: 4P* -13.046230258 Ry :4P 004: 4P -11.908749888 Ry :4DD004: 4D* -5.687463384 Ry :4D 004: 4D -5.494365681 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107645 0.000000 14798.377523 14804.485168 :RTO002: 2 6.104177 0.000000 14798.375789 14804.479967 :RTO003: 3 40.476486 0.000000 34820.809966 34861.286452 :RTO004: 4 272.511199 0.000000 320142.191463 320414.702663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4309404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547655 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126362 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01460 0.99996 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4164312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539017 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0548071 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578145 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000548 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000349 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000400 :DIS : CHARGE DISTANCE ( 0.0002353 for atom 1 spin 1) 0.0000800 :BIG check (qbig,qrms,qtot) 0.784D-04 0.790D-04 0.800D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58228 DISTAN 0.109D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.180D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Bounds 0.119D+00 0.200D+00 0.199D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.016 RED 0.861 PRED 0.980 NEXT 0.503 :INFO : DMIXM and Projections 0.119D+00 0.503D+00 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.312D-03 ANGLE= 1.7 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.616D-03 ANGLE= 2.2 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4164226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539537 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126270 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95480126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.440 -66.440 -0.100 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.100 0.000 -66.440 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.100000000 0.000000000 -66.440000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51325E+00 :EFG001: EFG = 0.93214 *10**21 V / m**2 V20 TOT/SRF= 0.80726 -0.02744 V22 TOT/SRF= -0.23971 -0.00076 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70578 0.00000 0.00000 -0.70578 0.00000 0.00000 0.00000 -0.22636 0.00000 0.00000 -0.22636 0.00000 0.00000 0.00000 0.93214 0.00000 0.00000 0.93214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51432 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51331E+00 :EFG002: EFG = 0.94441 *10**21 V / m**2 V20 TOT/SRF= 0.81788 -0.02764 V22 TOT/SRF= -0.31170 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78390 0.00000 0.00000 -0.78390 0.00000 0.00000 0.00000 -0.16051 0.00000 0.00000 -0.16051 0.00000 0.00000 0.00000 0.94441 0.00000 0.00000 0.94441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.66009 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29422E+00 :EFG003: EFG = 0.41814 *10**21 V / m**2 V20 TOT/SRF= -0.13029 0.00172 V22 TOT/SRF= -0.34289 -0.00615 V22M TOT/SRF= -0.00421 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26766 -0.00421 0.00000 -0.26769 0.00000 0.00000 -0.00421 0.41811 0.00000 0.00000 0.41814 0.00000 0.00000 0.00000 -0.15045 0.00000 0.00000 -0.15045 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0061 0.0000 0.0061 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.28039 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17366E+00 :EFG004: EFG = -8.87114 *10**21 V / m**2 V20 TOT/SRF= 3.83518 0.02140 V22 TOT/SRF= -6.65690 -0.03686 V22M TOT/SRF= -0.00268 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87114 -0.00268 0.00000 -8.87114 0.00000 0.00000 -0.00268 4.44266 0.00000 0.00000 4.44266 0.00000 0.00000 0.00000 4.42849 0.00000 0.00000 4.42849 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.147 -458.144 1.659 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749657E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440428E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440428E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139932E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139932E-04 :DEN : DENSITY INTEGRALS = -24452.51966142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35716 -0.35716 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60338 -0.60338 :VZERO:v0,v0c,v0x -1.13526 -0.35716 -0.77810 v5,v5c,v5x -1.13526 -0.35716 -0.77810 :VZERY:v0,v0c,v0x -1.41288 -0.60338 -0.80950 v5,v5c,v5x -1.41288 -0.60338 -0.80950 :VZERX:v0,v0c,v0x -0.46414 0.19267 -0.65681 v5,v5c,v5x -0.46414 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849729 -3.3839956 -3.3833044 -3.3826746 -3.3792242 :EIG00006: -3.3783298 -3.3773974 -3.3769136 -3.3741424 -3.3735692 :EIG00011: -3.3730462 -3.3724986 -2.0352673 -2.0352167 -2.0350755 :EIG00016: -2.0350501 -2.0350435 -2.0349990 -2.0349357 -2.0349321 :EIG00021: -2.0349223 -2.0349160 -2.0346991 -2.0346964 -2.0341990 :EIG00026: -2.0341831 -2.0341079 -2.0339735 -2.0339434 -2.0338860 :EIG00031: -2.0338137 -2.0337999 -1.4883118 -1.4787613 -0.4311328 :EIG00036: -0.4305804 -0.4255547 -0.3860003 -0.3803684 -0.3803655 :EIG00041: -0.3411256 -0.2410792 -0.2237272 -0.2038259 0.1551284 :EIG00046: 0.1714870 0.1817055 0.2740985 0.2860794 0.2871985 :EIG00051: 0.2955489 0.2989198 0.3249370 0.3384487 0.3544433 :EIG00056: 0.3546559 0.3700073 0.3708069 0.3831391 0.3876979 :EIG00061: 0.4286143 0.4314315 0.4335098 0.4400961 0.4522777 :EIG00066: 0.4539573 0.4716474 0.4728841 0.4917405 0.4926186 :EIG00071: 0.5136829 0.5354404 0.5450395 0.5880855 0.6938425 :EIG00076: 0.6999482 0.7007346 0.7538260 0.7666348 0.8229102 :EIG00081: 0.8279198 0.8536570 0.8789307 0.9340465 0.9342548 :EIG00086: 0.9369900 0.9402435 0.9515648 0.9724530 0.9804587 :EIG00091: 1.0272759 1.0994962 1.0995822 1.1025384 1.1051282 :EIG00096: 1.1241030 1.1334993 1.1537776 1.1545513 1.1564019 :EIG00101: 1.1598121 1.1621163 1.1621374 1.1741914 1.1779026 :EIG00106: 1.1808634 1.1889201 1.2080581 1.2082762 1.2378034 :EIG00111: 1.2603396 1.2726027 1.3127979 1.3775306 1.3775346 :EIG00116: 1.4449726 1.4464632 1.4821129 1.5003657 1.5058772 :EIG00121: 1.5096574 1.5306826 1.5423967 1.5607778 1.5610332 :EIG00126: 1.5631408 1.6003426 1.6138999 1.6339899 1.6396377 :EIG00131: 1.7237013 1.7308197 1.7604538 1.7960204 1.8690844 :EIG00136: 1.8800676 1.9236497 1.9354794 1.9370002 1.9979635 :EIG00141: 1.9980818 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386527 0.416856 2.00000000 :BAN00061: 61 0.399300 0.431649 2.00000000 :BAN00062: 62 0.413837 0.434716 2.00000000 :BAN00063: 63 0.415781 0.448459 2.00000000 :BAN00064: 64 0.416953 0.453643 2.00000000 :BAN00065: 65 0.424827 0.469055 2.00000000 :BAN00066: 66 0.426289 0.471658 2.00000000 :BAN00067: 67 0.436270 0.479170 2.00000000 :BAN00068: 68 0.437006 0.495250 1.93430713 :BAN00069: 69 0.477545 0.569471 0.06381015 :BAN00070: 70 0.482950 0.574339 0.00188272 :BAN00071: 71 0.507688 0.598452 0.00000000 :BAN00072: 72 0.513666 0.604666 0.00000000 :BAN00073: 73 0.534967 0.631672 0.00000000 :BAN00074: 74 0.545079 0.634000 0.00000000 :BAN00075: 75 0.584640 0.693842 0.00000000 Energy to separate low and high energystates: 0.10513 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48363 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.264637 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4309 5.4033 0.0264 2.1519 2.1555 2.1235 1.1585 1.0746 1.0599 1.1106 0.9997 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2822 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2523 0.3688 0.2879 5.3275 0.4226 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -1.00188 0.35379 0.64809 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.829846 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9763 0.0264 2.1550 2.1509 2.1212 1.4200 1.2675 1.4952 1.3790 1.4145 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2543 0.3652 0.2886 6.9006 0.4013 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.73844 -0.88072 1.61916 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813999 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5718 0.2894 0.0576 0.3930 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26063 2.42540 0.40921 -0.14858 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060589 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2799 0.1906 0.2843 0.2005 0.3432 0.0233 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80966 -0.73927 4.41650 4.39316 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.958870124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139104889 Ry :2S 001: 2S -59.079431388 Ry :2PP001: 2P* -50.880672882 Ry :2P 001: 2P -49.965534376 Ry :3S 001: 3S -5.843623584 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138259826 Ry :2S 002: 2S -59.078340321 Ry :2PP002: 2P* -50.879610681 Ry :2P 002: 2P -49.964469803 Ry :3S 002: 3S -5.842632881 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.590 391.588 -1.426 0.000 :1S 003: 1S -858.597002032 Ry :2S 003: 2S -108.076615239 Ry :2PP003: 2P* -96.557109665 Ry :2P 003: 2P -93.875342994 Ry :3S 003: 3S -12.950594700 Ry :3PP003: 3P* -9.080183811 Ry :3P 003: 3P -8.710188700 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446330688 Ry :2S 004: 2S -430.952499391 Ry :2PP004: 2P* -406.070444993 Ry :2P 004: 2P -378.049214626 Ry :3S 004: 3S -90.137350644 Ry :3PP004: 3P* -79.674908591 Ry :3P 004: 3P -74.261443115 Ry :3DD004: 3D* -55.838307323 Ry :3D 004: 3D -54.683011290 Ry :4S 004: 4S -16.849764015 Ry :4PP004: 4P* -13.046263524 Ry :4P 004: 4P -11.908782225 Ry :4DD004: 4D* -5.687494012 Ry :4D 004: 4D -5.494396026 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107628 0.000000 14798.377436 14804.485063 :RTO002: 2 6.104163 0.000000 14798.375549 14804.479711 :RTO003: 3 40.476487 0.000000 34820.809301 34861.285788 :RTO004: 4 272.511798 0.000000 320142.193939 320414.705737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4311146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01471 0.99996 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4164226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539537 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126270 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002978 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000325 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000123 :DIS : CHARGE DISTANCE ( 0.0002978 for atom 1 spin 1) 0.0001168 :BIG check (qbig,qrms,qtot) 0.993D-04 0.116D-03 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58014 DISTAN 0.412D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.160D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Bounds 0.150D+00 0.200D+00 0.250D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 3.018 RED 0.789 PRED 0.503 NEXT 0.399 :INFO : DMIXM and Projections 0.150D+00 0.399D+00 :DIRP : |BROYD|= 0.594D-03 |PRATT|= 0.150D-03 ANGLE= 11.2 DEGREES :DIRB : |BROYD|= 0.749D-03 |PRATT|= 0.616D-03 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4162968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547911 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126433 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95477781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.556 -66.556 0.233 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.233 0.000 -66.556 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.233000000 0.000000000 -66.556000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51323E+00 :EFG001: EFG = 0.93514 *10**21 V / m**2 V20 TOT/SRF= 0.80986 -0.02744 V22 TOT/SRF= -0.24139 -0.00076 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70896 0.00000 0.00000 -0.70896 0.00000 0.00000 0.00000 -0.22618 0.00000 0.00000 -0.22618 0.00000 0.00000 0.00000 0.93514 0.00000 0.00000 0.93514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51626 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51331E+00 :EFG002: EFG = 0.94556 *10**21 V / m**2 V20 TOT/SRF= 0.81888 -0.02764 V22 TOT/SRF= -0.30920 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78198 0.00000 0.00000 -0.78198 0.00000 0.00000 0.00000 -0.16359 0.00000 0.00000 -0.16359 0.00000 0.00000 0.00000 0.94556 0.00000 0.00000 0.94556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65399 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41790 *10**21 V / m**2 V20 TOT/SRF= -0.13012 0.00173 V22 TOT/SRF= -0.34275 -0.00615 V22M TOT/SRF= -0.00389 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26762 -0.00389 0.00000 -0.26764 0.00000 0.00000 -0.00389 0.41787 0.00000 0.00000 0.41790 0.00000 0.00000 0.00000 -0.15025 0.00000 0.00000 -0.15025 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0057 0.0000 0.0057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.28090 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87167 *10**21 V / m**2 V20 TOT/SRF= 3.83494 0.02140 V22 TOT/SRF= -6.65757 -0.03685 V22M TOT/SRF= -0.00225 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87167 -0.00225 0.00000 -8.87167 0.00000 0.00000 -0.00225 4.44346 0.00000 0.00000 4.44346 0.00000 0.00000 0.00000 4.42821 0.00000 0.00000 4.42821 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.225 -458.221 1.752 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440098E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440098E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139780E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139780E-04 :DEN : DENSITY INTEGRALS = -24452.51746977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13524 -0.35715 -0.77810 v5,v5c,v5x -1.13524 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41286 -0.60337 -0.80950 v5,v5c,v5x -1.41286 -0.60337 -0.80950 :VZERX:v0,v0c,v0x -0.46414 0.19267 -0.65681 v5,v5c,v5x -0.46414 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849922 -3.3839925 -3.3833158 -3.3826860 -3.3792447 :EIG00006: -3.3783255 -3.3774056 -3.3769218 -3.3741699 -3.3735970 :EIG00011: -3.3730498 -3.3725019 -2.0352686 -2.0352183 -2.0350769 :EIG00016: -2.0350515 -2.0350449 -2.0350007 -2.0349374 -2.0349337 :EIG00021: -2.0349239 -2.0349176 -2.0347008 -2.0346981 -2.0342007 :EIG00026: -2.0341848 -2.0341094 -2.0339751 -2.0339450 -2.0338875 :EIG00031: -2.0338152 -2.0338015 -1.4883162 -1.4787657 -0.4311372 :EIG00036: -0.4305848 -0.4255603 -0.3860057 -0.3803728 -0.3803698 :EIG00041: -0.3411321 -0.2410852 -0.2237333 -0.2038319 0.1551212 :EIG00046: 0.1714807 0.1816976 0.2740916 0.2860697 0.2871881 :EIG00051: 0.2955433 0.2989123 0.3249294 0.3384415 0.3544343 :EIG00056: 0.3546473 0.3699966 0.3707974 0.3831278 0.3876872 :EIG00061: 0.4286040 0.4314257 0.4334980 0.4400883 0.4522656 :EIG00066: 0.4539447 0.4716398 0.4728768 0.4917302 0.4926080 :EIG00071: 0.5136751 0.5354303 0.5450313 0.5880800 0.6938365 :EIG00076: 0.6999403 0.7007261 0.7538192 0.7666265 0.8229037 :EIG00081: 0.8279134 0.8536483 0.8789226 0.9340406 0.9342483 :EIG00086: 0.9369846 0.9402376 0.9515601 0.9724465 0.9804501 :EIG00091: 1.0272707 1.0994912 1.0995770 1.1025337 1.1051199 :EIG00096: 1.1240975 1.1334940 1.1537727 1.1545452 1.1563969 :EIG00101: 1.1598068 1.1621107 1.1621317 1.1741859 1.1778973 :EIG00106: 1.1808583 1.1889148 1.2080519 1.2082694 1.2377979 :EIG00111: 1.2603340 1.2725968 1.3127926 1.3775242 1.3775281 :EIG00116: 1.4449663 1.4464562 1.4821063 1.5003581 1.5058703 :EIG00121: 1.5096510 1.5306752 1.5423894 1.5607707 1.5610259 :EIG00126: 1.5631326 1.6003353 1.6138930 1.6339824 1.6396299 :EIG00131: 1.7236942 1.7308117 1.7604459 1.7960133 1.8690762 :EIG00136: 1.8800602 1.9236430 1.9354723 1.9369935 1.9979553 :EIG00141: 1.9980733 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386517 0.416842 2.00000000 :BAN00061: 61 0.399290 0.431637 2.00000000 :BAN00062: 62 0.413833 0.434706 2.00000000 :BAN00063: 63 0.415771 0.448448 2.00000000 :BAN00064: 64 0.416946 0.453630 2.00000000 :BAN00065: 65 0.424816 0.469046 2.00000000 :BAN00066: 66 0.426278 0.471647 2.00000000 :BAN00067: 67 0.436259 0.479160 2.00000000 :BAN00068: 68 0.436997 0.495240 1.93431189 :BAN00069: 69 0.477537 0.569462 0.06380503 :BAN00070: 70 0.482940 0.574332 0.00188308 :BAN00071: 71 0.507678 0.598444 0.00000000 :BAN00072: 72 0.513658 0.604658 0.00000000 :BAN00073: 73 0.534959 0.631664 0.00000000 :BAN00074: 74 0.545069 0.633992 0.00000000 :BAN00075: 75 0.584631 0.693837 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.264988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4309 5.4036 0.0264 2.1519 2.1555 2.1235 1.1585 1.0746 1.0600 1.1107 0.9998 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2523 0.3688 0.2879 5.3278 0.4226 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.99871 0.35433 0.64439 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.829609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9761 0.0264 2.1550 2.1509 2.1212 1.4200 1.2675 1.4952 1.3790 1.4145 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2543 0.3651 0.2886 6.9004 0.4013 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.73897 -0.87911 1.61808 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5718 0.2894 0.0576 0.3930 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26065 2.42441 0.40909 -0.14844 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060575 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2799 0.1906 0.2843 0.2005 0.3431 0.0233 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80989 -0.73882 4.41660 4.39329 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.959752170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139139005 Ry :2S 001: 2S -59.079465075 Ry :2PP001: 2P* -50.880706702 Ry :2P 001: 2P -49.965568183 Ry :3S 001: 3S -5.843647536 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138255751 Ry :2S 002: 2S -59.078336387 Ry :2PP002: 2P* -50.879606683 Ry :2P 002: 2P -49.964465812 Ry :3S 002: 3S -5.842631621 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.634 391.631 -1.481 0.000 :1S 003: 1S -858.597001624 Ry :2S 003: 2S -108.076614972 Ry :2PP003: 2P* -96.557109338 Ry :2P 003: 2P -93.875342675 Ry :3S 003: 3S -12.950596006 Ry :3PP003: 3P* -9.080185152 Ry :3P 003: 3P -8.710190080 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446339888 Ry :2S 004: 2S -430.952508096 Ry :2PP004: 2P* -406.070453829 Ry :2P 004: 2P -378.049223419 Ry :3S 004: 3S -90.137357802 Ry :3PP004: 3P* -79.674915831 Ry :3P 004: 3P -74.261450265 Ry :3DD004: 3D* -55.838314721 Ry :3D 004: 3D -54.683018659 Ry :4S 004: 4S -16.849768945 Ry :4PP004: 4P* -13.046268385 Ry :4P 004: 4P -11.908786984 Ry :4DD004: 4D* -5.687498620 Ry :4D 004: 4D -5.494400606 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107665 0.000000 14798.377625 14804.485290 :RTO002: 2 6.104136 0.000000 14798.375493 14804.479629 :RTO003: 3 40.476407 0.000000 34820.809257 34861.285664 :RTO004: 4 272.511616 0.000000 320142.194214 320414.705830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4310150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126374 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01456 0.99996 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4162968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547911 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126433 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0000512 for atom 1 spin 1) 0.0000256 :BIG check (qbig,qrms,qtot) 0.171D-04 0.203D-04 0.256D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57925 DISTAN 0.138D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.490D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Bounds 0.301D+00 0.200D+00 0.193D+00 0.193D+00 :DIRM : MEMORY 8/8 RESCALE 3.008 RED 0.308 PRED 0.399 NEXT 0.517 :INFO : DMIXM and Projections 0.193D+00 0.517D+00 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.642D-04 ANGLE= 44.3 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.244D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.193 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4164253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547763 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126288 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95479487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.591 -66.590 0.271 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.271 0.000 -66.590 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.271000000 0.000000000 -66.590000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.93196 *10**21 V / m**2 V20 TOT/SRF= 0.80710 -0.02745 V22 TOT/SRF= -0.24121 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70718 0.00000 0.00000 -0.70718 0.00000 0.00000 0.00000 -0.22477 0.00000 0.00000 -0.22477 0.00000 0.00000 0.00000 0.93196 0.00000 0.00000 0.93196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51763 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51331E+00 :EFG002: EFG = 0.94366 *10**21 V / m**2 V20 TOT/SRF= 0.81724 -0.02765 V22 TOT/SRF= -0.31014 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78198 0.00000 0.00000 -0.78198 0.00000 0.00000 0.00000 -0.16169 0.00000 0.00000 -0.16169 0.00000 0.00000 0.00000 0.94366 0.00000 0.00000 0.94366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65732 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41799 *10**21 V / m**2 V20 TOT/SRF= -0.13134 0.00172 V22 TOT/SRF= -0.34213 -0.00615 V22M TOT/SRF= -0.00394 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26630 -0.00394 0.00000 -0.26632 0.00000 0.00000 -0.00394 0.41797 0.00000 0.00000 0.41799 0.00000 0.00000 0.00000 -0.15166 0.00000 0.00000 -0.15166 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0058 0.0000 0.0058 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27431 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87184 *10**21 V / m**2 V20 TOT/SRF= 3.83471 0.02140 V22 TOT/SRF= -6.65787 -0.03686 V22M TOT/SRF= -0.00159 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87184 -0.00159 0.00000 -8.87184 0.00000 0.00000 -0.00159 4.44390 0.00000 0.00000 4.44390 0.00000 0.00000 0.00000 4.42794 0.00000 0.00000 4.42794 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.120 -458.117 1.572 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749046E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749046E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439755E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439755E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139935E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139935E-04 :DEN : DENSITY INTEGRALS = -24452.51652208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41287 -0.60337 -0.80950 v5,v5c,v5x -1.41287 -0.60337 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849931 -3.3840002 -3.3833188 -3.3826890 -3.3792453 :EIG00006: -3.3783336 -3.3774072 -3.3769233 -3.3741586 -3.3735857 :EIG00011: -3.3730456 -3.3724978 -2.0352751 -2.0352246 -2.0350834 :EIG00016: -2.0350580 -2.0350514 -2.0350066 -2.0349434 -2.0349398 :EIG00021: -2.0349302 -2.0349238 -2.0347067 -2.0347041 -2.0342068 :EIG00026: -2.0341909 -2.0341157 -2.0339813 -2.0339511 -2.0338938 :EIG00031: -2.0338215 -2.0338077 -1.4883175 -1.4787671 -0.4311381 :EIG00036: -0.4305859 -0.4255600 -0.3860059 -0.3803739 -0.3803711 :EIG00041: -0.3411304 -0.2410841 -0.2237322 -0.2038311 0.1551234 :EIG00046: 0.1714822 0.1817001 0.2740903 0.2860714 0.2871919 :EIG00051: 0.2955438 0.2989145 0.3249277 0.3384416 0.3544365 :EIG00056: 0.3546498 0.3700005 0.3708013 0.3831324 0.3876888 :EIG00061: 0.4286095 0.4314262 0.4335050 0.4400859 0.4522667 :EIG00066: 0.4539489 0.4716354 0.4728757 0.4917318 0.4926114 :EIG00071: 0.5136722 0.5354316 0.5450321 0.5880815 0.6938366 :EIG00076: 0.6999412 0.7007285 0.7538213 0.7666287 0.8229051 :EIG00081: 0.8279147 0.8536526 0.8789234 0.9340414 0.9342495 :EIG00086: 0.9369849 0.9402388 0.9515597 0.9724479 0.9804519 :EIG00091: 1.0272711 1.0994902 1.0995762 1.1025331 1.1051248 :EIG00096: 1.1240969 1.1334933 1.1537713 1.1545454 1.1563957 :EIG00101: 1.1598061 1.1621101 1.1621312 1.1741861 1.1778961 :EIG00106: 1.1808569 1.1889136 1.2080532 1.2082710 1.2377975 :EIG00111: 1.2603351 1.2725979 1.3127929 1.3775250 1.3775288 :EIG00116: 1.4449676 1.4464582 1.4821080 1.5003614 1.5058719 :EIG00121: 1.5096525 1.5306778 1.5423917 1.5607715 1.5610273 :EIG00126: 1.5631343 1.6003384 1.6138948 1.6339855 1.6396324 :EIG00131: 1.7236969 1.7308141 1.7604493 1.7960149 1.8690799 :EIG00136: 1.8800625 1.9236438 1.9354743 1.9369958 1.9979583 :EIG00141: 1.9980766 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386519 0.416848 2.00000000 :BAN00061: 61 0.399290 0.431642 2.00000000 :BAN00062: 62 0.413837 0.434710 2.00000000 :BAN00063: 63 0.415772 0.448450 2.00000000 :BAN00064: 64 0.416945 0.453634 2.00000000 :BAN00065: 65 0.424820 0.469042 2.00000000 :BAN00066: 66 0.426282 0.471643 2.00000000 :BAN00067: 67 0.436262 0.479160 2.00000000 :BAN00068: 68 0.437002 0.495242 1.93428952 :BAN00069: 69 0.477536 0.569464 0.06382749 :BAN00070: 70 0.482943 0.574333 0.00188299 :BAN00071: 71 0.507679 0.598445 0.00000000 :BAN00072: 72 0.513655 0.604659 0.00000000 :BAN00073: 73 0.534960 0.631666 0.00000000 :BAN00074: 74 0.545070 0.633993 0.00000000 :BAN00075: 75 0.584634 0.693837 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.264932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.4036 0.0264 2.1519 2.1555 2.1235 1.1585 1.0746 1.0601 1.1107 0.9998 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2523 0.3688 0.2879 5.3278 0.4226 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -1.00278 0.35283 0.64995 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.829654 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9761 0.0264 2.1550 2.1509 2.1212 1.4199 1.2675 1.4952 1.3790 1.4145 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2543 0.3652 0.2886 6.9004 0.4013 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.73815 -0.88200 1.62014 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813985 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0173 0.0103 0.5299 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5718 0.2894 0.0576 0.3930 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26057 2.42466 0.40894 -0.14837 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060582 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2799 0.1906 0.2843 0.2005 0.3432 0.0233 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80988 -0.73900 4.41641 4.39348 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.959913129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139138891 Ry :2S 001: 2S -59.079466349 Ry :2PP001: 2P* -50.880707788 Ry :2P 001: 2P -49.965569286 Ry :3S 001: 3S -5.843645836 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138252911 Ry :2S 002: 2S -59.078334716 Ry :2PP002: 2P* -50.879604809 Ry :2P 002: 2P -49.964463956 Ry :3S 002: 3S -5.842632950 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.570 391.568 -1.382 0.000 :1S 003: 1S -858.597017560 Ry :2S 003: 2S -108.076627860 Ry :2PP003: 2P* -96.557122768 Ry :2P 003: 2P -93.875356034 Ry :3S 003: 3S -12.950602787 Ry :3PP003: 3P* -9.080191872 Ry :3P 003: 3P -8.710196677 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446337267 Ry :2S 004: 2S -430.952506808 Ry :2PP004: 2P* -406.070452284 Ry :2P 004: 2P -378.049221963 Ry :3S 004: 3S -90.137358326 Ry :3PP004: 3P* -79.674916266 Ry :3P 004: 3P -74.261450779 Ry :3DD004: 3D* -55.838315024 Ry :3D 004: 3D -54.683018991 Ry :4S 004: 4S -16.849770650 Ry :4PP004: 4P* -13.046270105 Ry :4P 004: 4P -11.908788738 Ry :4DD004: 4D* -5.687500415 Ry :4D 004: 4D -5.494402410 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107614 0.000000 14798.377679 14804.485293 :RTO002: 2 6.104148 0.000000 14798.375441 14804.479589 :RTO003: 3 40.476494 0.000000 34820.809468 34861.285962 :RTO004: 4 272.511775 0.000000 320142.193960 320414.705735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4310013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0548315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126419 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01462 0.99996 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4164253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547763 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126288 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000606 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000406 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0000606 for atom 1 spin 1) 0.0000287 :BIG check (qbig,qrms,qtot) 0.202D-04 0.244D-04 0.287D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57932 DISTAN 0.122D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.317D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Bounds 0.291D+00 0.200D+00 0.292D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.950 RED 0.664 PRED 0.517 NEXT 0.342 :INFO : DMIXM and Projections 0.200D+00 0.342D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.575D-04 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.168D-03 ANGLE= 47.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4164123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547779 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126324 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95479405 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.549 -66.549 0.190 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.190 0.000 -66.549 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.190000000 0.000000000 -66.549000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.93007 *10**21 V / m**2 V20 TOT/SRF= 0.80546 -0.02746 V22 TOT/SRF= -0.24138 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70641 0.00000 0.00000 -0.70641 0.00000 0.00000 0.00000 -0.22365 0.00000 0.00000 -0.22365 0.00000 0.00000 0.00000 0.93007 0.00000 0.00000 0.93007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51906 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94262 *10**21 V / m**2 V20 TOT/SRF= 0.81633 -0.02766 V22 TOT/SRF= -0.30986 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78117 0.00000 0.00000 -0.78117 0.00000 0.00000 0.00000 -0.16145 0.00000 0.00000 -0.16145 0.00000 0.00000 0.00000 0.94262 0.00000 0.00000 0.94262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65744 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41797 *10**21 V / m**2 V20 TOT/SRF= -0.13162 0.00172 V22 TOT/SRF= -0.34196 -0.00614 V22M TOT/SRF= -0.00395 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26596 -0.00395 0.00000 -0.26599 0.00000 0.00000 -0.00395 0.41795 0.00000 0.00000 0.41797 0.00000 0.00000 0.00000 -0.15198 0.00000 0.00000 -0.15198 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0058 0.0000 0.0058 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27276 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87187 *10**21 V / m**2 V20 TOT/SRF= 3.83464 0.02140 V22 TOT/SRF= -6.65794 -0.03686 V22M TOT/SRF= -0.00121 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87187 -0.00121 0.00000 -8.87187 0.00000 0.00000 -0.00121 4.44401 0.00000 0.00000 4.44401 0.00000 0.00000 0.00000 4.42786 0.00000 0.00000 4.42786 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.086 -458.083 1.460 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749084E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749084E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748939E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439602E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439602E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139875E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139875E-04 :DEN : DENSITY INTEGRALS = -24452.51579521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41287 -0.60337 -0.80950 v5,v5c,v5x -1.41287 -0.60337 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850027 -3.3840051 -3.3833269 -3.3826971 -3.3792552 :EIG00006: -3.3783383 -3.3774139 -3.3769301 -3.3741613 -3.3735884 :EIG00011: -3.3730460 -3.3724982 -2.0352786 -2.0352279 -2.0350868 :EIG00016: -2.0350614 -2.0350548 -2.0350099 -2.0349466 -2.0349433 :EIG00021: -2.0349336 -2.0349272 -2.0347100 -2.0347073 -2.0342100 :EIG00026: -2.0341942 -2.0341190 -2.0339847 -2.0339545 -2.0338972 :EIG00031: -2.0338249 -2.0338110 -1.4883174 -1.4787669 -0.4311384 :EIG00036: -0.4305862 -0.4255602 -0.3860058 -0.3803741 -0.3803713 :EIG00041: -0.3411321 -0.2410857 -0.2237338 -0.2038325 0.1551210 :EIG00046: 0.1714801 0.1816975 0.2740857 0.2860686 0.2871893 :EIG00051: 0.2955416 0.2989124 0.3249213 0.3384382 0.3544342 :EIG00056: 0.3546475 0.3699976 0.3707980 0.3831293 0.3876855 :EIG00061: 0.4286076 0.4314240 0.4335031 0.4400800 0.4522629 :EIG00066: 0.4539452 0.4716280 0.4728710 0.4917288 0.4926084 :EIG00071: 0.5136648 0.5354267 0.5450272 0.5880806 0.6938339 :EIG00076: 0.6999389 0.7007263 0.7538199 0.7666268 0.8229039 :EIG00081: 0.8279129 0.8536512 0.8789200 0.9340400 0.9342482 :EIG00086: 0.9369836 0.9402371 0.9515589 0.9724469 0.9804499 :EIG00091: 1.0272706 1.0994901 1.0995762 1.1025326 1.1051240 :EIG00096: 1.1240968 1.1334937 1.1537717 1.1545453 1.1563963 :EIG00101: 1.1598065 1.1621104 1.1621314 1.1741852 1.1778969 :EIG00106: 1.1808577 1.1889142 1.2080513 1.2082691 1.2377974 :EIG00111: 1.2603333 1.2725963 1.3127913 1.3775238 1.3775277 :EIG00116: 1.4449665 1.4464568 1.4821062 1.5003599 1.5058706 :EIG00121: 1.5096506 1.5306765 1.5423908 1.5607704 1.5610263 :EIG00126: 1.5631314 1.6003368 1.6138940 1.6339837 1.6396302 :EIG00131: 1.7236958 1.7308130 1.7604481 1.7960127 1.8690790 :EIG00136: 1.8800606 1.9236424 1.9354730 1.9369939 1.9979569 :EIG00141: 1.9980752 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386515 0.416846 2.00000000 :BAN00061: 61 0.399287 0.431640 2.00000000 :BAN00062: 62 0.413835 0.434708 2.00000000 :BAN00063: 63 0.415768 0.448446 2.00000000 :BAN00064: 64 0.416941 0.453631 2.00000000 :BAN00065: 65 0.424817 0.469035 2.00000000 :BAN00066: 66 0.426279 0.471635 2.00000000 :BAN00067: 67 0.436259 0.479155 2.00000000 :BAN00068: 68 0.436999 0.495238 1.93427890 :BAN00069: 69 0.477531 0.569462 0.06383800 :BAN00070: 70 0.482941 0.574331 0.00188311 :BAN00071: 71 0.507676 0.598443 0.00000000 :BAN00072: 72 0.513647 0.604657 0.00000000 :BAN00073: 73 0.534956 0.631663 0.00000000 :BAN00074: 74 0.545065 0.633990 0.00000000 :BAN00075: 75 0.584631 0.693834 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.265028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.4037 0.0264 2.1519 2.1555 2.1235 1.1585 1.0746 1.0601 1.1107 0.9998 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2523 0.3688 0.2879 5.3279 0.4226 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -1.00426 0.35163 0.65264 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.829612 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4271 6.9761 0.0264 2.1550 2.1509 2.1212 1.4199 1.2675 1.4952 1.3789 1.4145 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3052 0.2543 0.3651 0.2886 6.9004 0.4013 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.73835 -0.88289 1.62123 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813977 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0173 0.0103 0.5298 0.5287 0.5308 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5718 0.2894 0.0576 0.3929 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26053 2.42456 0.40883 -0.14830 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060575 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6432 1.6432 0.0444 0.0412 0.0470 0.0463 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2799 0.1906 0.2843 0.2005 0.3431 0.0233 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80997 -0.73902 4.41636 4.39361 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.960355868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3680342291 = 26.568985608 sum_i Sigma_oo(i)*n(i)/2= 83.2565785524 *n/2= 83.6128667238 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2608850162 = 26.5545643877 sum_i Sigma_oo(i)*n(i)/2= 83.1688211433 *n/2= 83.5052611518 :EORB -1.2478907613 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139145428 Ry :2S 001: 2S -59.079475036 Ry :2PP001: 2P* -50.880716179 Ry :2P 001: 2P -49.965577703 Ry :3S 001: 3S -5.843654125 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138257692 Ry :2S 002: 2S -59.078338696 Ry :2PP002: 2P* -50.879608911 Ry :2P 002: 2P -49.964468047 Ry :3S 002: 3S -5.842635801 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.546 391.544 -1.316 0.000 :1S 003: 1S -858.597025884 Ry :2S 003: 2S -108.076634897 Ry :2PP003: 2P* -96.557130059 Ry :2P 003: 2P -93.875363292 Ry :3S 003: 3S -12.950606311 Ry :3PP003: 3P* -9.080195373 Ry :3P 003: 3P -8.710200112 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446329009 Ry :2S 004: 2S -430.952499794 Ry :2PP004: 2P* -406.070445007 Ry :2P 004: 2P -378.049214775 Ry :3S 004: 3S -90.137353551 Ry :3PP004: 3P* -79.674911378 Ry :3P 004: 3P -74.261446002 Ry :3DD004: 3D* -55.838309945 Ry :3D 004: 3D -54.683013951 Ry :4S 004: 4S -16.849768152 Ry :4PP004: 4P* -13.046267685 Ry :4P 004: 4P -11.908786429 Ry :4DD004: 4D* -5.687498330 Ry :4D 004: 4D -5.494400360 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107618 0.000000 14798.377685 14804.485303 :RTO002: 2 6.104150 0.000000 14798.375469 14804.479620 :RTO003: 3 40.476485 0.000000 34820.809579 34861.286063 :RTO004: 4 272.511627 0.000000 320142.193590 320414.705218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4309414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126353 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01460 0.99996 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4164123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547779 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126324 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000088 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0000183 for atom 1 spin 1) 0.0000073 :BIG check (qbig,qrms,qtot) 0.610D-05 0.665D-05 0.732D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57912 DISTAN 0.576D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.989D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.281D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Bounds 0.400D+00 0.200D+00 0.285D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.813 RED 0.333 PRED 0.342 NEXT 0.351 :INFO : DMIXM and Projections 0.200D+00 0.351D+00 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.260D-04 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.556D-04 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4163689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126376 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95480385 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.539 -66.539 0.144 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.144 0.000 -66.539 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.144000000 0.000000000 -66.539000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92965 *10**21 V / m**2 V20 TOT/SRF= 0.80510 -0.02746 V22 TOT/SRF= -0.24161 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70643 0.00000 0.00000 -0.70643 0.00000 0.00000 0.00000 -0.22322 0.00000 0.00000 -0.22322 0.00000 0.00000 0.00000 0.92965 0.00000 0.00000 0.92965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51978 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94241 *10**21 V / m**2 V20 TOT/SRF= 0.81615 -0.02765 V22 TOT/SRF= -0.30936 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78057 0.00000 0.00000 -0.78057 0.00000 0.00000 0.00000 -0.16184 0.00000 0.00000 -0.16184 0.00000 0.00000 0.00000 0.94241 0.00000 0.00000 0.94241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65653 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41793 *10**21 V / m**2 V20 TOT/SRF= -0.13164 0.00172 V22 TOT/SRF= -0.34190 -0.00614 V22M TOT/SRF= -0.00392 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26590 -0.00392 0.00000 -0.26592 0.00000 0.00000 -0.00392 0.41791 0.00000 0.00000 0.41793 0.00000 0.00000 0.00000 -0.15201 0.00000 0.00000 -0.15201 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0057 0.0000 0.0057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27256 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87187 *10**21 V / m**2 V20 TOT/SRF= 3.83464 0.02140 V22 TOT/SRF= -6.65794 -0.03686 V22M TOT/SRF= -0.00102 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87187 -0.00102 0.00000 -8.87187 0.00000 0.00000 -0.00102 4.44401 0.00000 0.00000 4.44401 0.00000 0.00000 0.00000 4.42786 0.00000 0.00000 4.42786 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.057 -458.055 1.427 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748907E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439530E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139797E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139797E-04 :DEN : DENSITY INTEGRALS = -24452.51573688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41286 -0.60336 -0.80950 v5,v5c,v5x -1.41286 -0.60336 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850036 -3.3840041 -3.3833274 -3.3826977 -3.3792561 :EIG00006: -3.3783373 -3.3774145 -3.3769307 -3.3741604 -3.3735875 :EIG00011: -3.3730452 -3.3724973 -2.0352797 -2.0352291 -2.0350879 :EIG00016: -2.0350626 -2.0350560 -2.0350110 -2.0349478 -2.0349445 :EIG00021: -2.0349347 -2.0349284 -2.0347111 -2.0347085 -2.0342112 :EIG00026: -2.0341953 -2.0341201 -2.0339858 -2.0339557 -2.0338984 :EIG00031: -2.0338261 -2.0338122 -1.4883187 -1.4787681 -0.4311400 :EIG00036: -0.4305878 -0.4255617 -0.3860072 -0.3803756 -0.3803729 :EIG00041: -0.3411335 -0.2410871 -0.2237352 -0.2038338 0.1551196 :EIG00046: 0.1714785 0.1816962 0.2740846 0.2860682 0.2871885 :EIG00051: 0.2955399 0.2989109 0.3249205 0.3384370 0.3544333 :EIG00056: 0.3546465 0.3699968 0.3707978 0.3831289 0.3876853 :EIG00061: 0.4286071 0.4314224 0.4335030 0.4400791 0.4522632 :EIG00066: 0.4539451 0.4716274 0.4728700 0.4917284 0.4926078 :EIG00071: 0.5136642 0.5354262 0.5450269 0.5880785 0.6938325 :EIG00076: 0.6999381 0.7007252 0.7538183 0.7666255 0.8229022 :EIG00081: 0.8279113 0.8536500 0.8789188 0.9340384 0.9342464 :EIG00086: 0.9369818 0.9402352 0.9515569 0.9724453 0.9804488 :EIG00091: 1.0272688 1.0994887 1.0995748 1.1025307 1.1051225 :EIG00096: 1.1240956 1.1334925 1.1537705 1.1545442 1.1563952 :EIG00101: 1.1598054 1.1621092 1.1621303 1.1741834 1.1778959 :EIG00106: 1.1808567 1.1889132 1.2080497 1.2082675 1.2377962 :EIG00111: 1.2603313 1.2725948 1.3127895 1.3775225 1.3775263 :EIG00116: 1.4449650 1.4464554 1.4821045 1.5003583 1.5058690 :EIG00121: 1.5096490 1.5306751 1.5423893 1.5607689 1.5610247 :EIG00126: 1.5631300 1.6003352 1.6138925 1.6339823 1.6396287 :EIG00131: 1.7236941 1.7308113 1.7604465 1.7960110 1.8690774 :EIG00136: 1.8800590 1.9236408 1.9354712 1.9369919 1.9979554 :EIG00141: 1.9980736 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386515 0.416845 2.00000000 :BAN00061: 61 0.399286 0.431640 2.00000000 :BAN00062: 62 0.413834 0.434708 2.00000000 :BAN00063: 63 0.415767 0.448445 2.00000000 :BAN00064: 64 0.416941 0.453630 2.00000000 :BAN00065: 65 0.424817 0.469034 2.00000000 :BAN00066: 66 0.426279 0.471634 2.00000000 :BAN00067: 67 0.436259 0.479155 2.00000000 :BAN00068: 68 0.436999 0.495238 1.93427847 :BAN00069: 69 0.477530 0.569461 0.06383806 :BAN00070: 70 0.482940 0.574330 0.00188347 :BAN00071: 71 0.507675 0.598441 0.00000000 :BAN00072: 72 0.513647 0.604655 0.00000000 :BAN00073: 73 0.534956 0.631662 0.00000000 :BAN00074: 74 0.545064 0.633989 0.00000000 :BAN00075: 75 0.584630 0.693832 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3503 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0444 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2745 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11453 0.47358 0.64095 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9546 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66087 -0.78968 1.45054 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814075 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24671 2.60374 0.39697 -0.15026 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1907 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76819 -0.80561 4.36281 4.40539 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953330437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139139655 Ry :2S 001: 2S -59.079471407 Ry :2PP001: 2P* -50.880712207 Ry :2P 001: 2P -49.965573762 Ry :3S 001: 3S -5.843654185 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138258083 Ry :2S 002: 2S -59.078338605 Ry :2PP002: 2P* -50.879608890 Ry :2P 002: 2P -49.964468021 Ry :3S 002: 3S -5.842635350 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.528 391.526 -1.297 0.000 :1S 003: 1S -858.597028074 Ry :2S 003: 2S -108.076636887 Ry :2PP003: 2P* -96.557132098 Ry :2P 003: 2P -93.875365325 Ry :3S 003: 3S -12.950607462 Ry :3PP003: 3P* -9.080196525 Ry :3P 003: 3P -8.710201249 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446326138 Ry :2S 004: 2S -430.952497489 Ry :2PP004: 2P* -406.070442580 Ry :2P 004: 2P -378.049212389 Ry :3S 004: 3S -90.137352321 Ry :3PP004: 3P* -79.674910093 Ry :3P 004: 3P -74.261444771 Ry :3DD004: 3D* -55.838308566 Ry :3D 004: 3D -54.683012591 Ry :4S 004: 4S -16.849768049 Ry :4PP004: 4P* -13.046267621 Ry :4P 004: 4P -11.908786421 Ry :4DD004: 4D* -5.687498439 Ry :4D 004: 4D -5.494400488 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106963 0.000000 14798.377601 14804.484563 :RTO002: 2 6.104282 0.000000 14798.375476 14804.479759 :RTO003: 3 40.480911 0.000000 34820.809602 34861.290513 :RTO004: 4 272.521280 0.000000 320142.193412 320414.714692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4283974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128785 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02562 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4163689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126376 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003910 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002315 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000641 :DIS : CHARGE DISTANCE ( 0.0068981 for atom 1 spin 1) 0.0015633 :BIG check (qbig,qrms,qtot) 0.230D-02 0.219D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57892 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.326D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.287D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Bounds 0.100D+00 0.200D+00 0.146D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.870 RED ****** PRED 0.351 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.685D-02 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.924D-03 ANGLE= 134.0 DEGREES :DIRB : |BROYD|= 0.327D-03 |PRATT|= 0.816D-02 ANGLE= 86.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4163667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547837 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126364 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578077 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93342141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.529 -66.529 0.130 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.130 0.000 -66.529 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.130000000 0.000000000 -66.529000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.93158 *10**21 V / m**2 V20 TOT/SRF= 0.80677 -0.02745 V22 TOT/SRF= -0.24142 -0.00076 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70721 0.00000 0.00000 -0.70721 0.00000 0.00000 0.00000 -0.22437 0.00000 0.00000 -0.22437 0.00000 0.00000 0.00000 0.93158 0.00000 0.00000 0.93158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51830 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94351 *10**21 V / m**2 V20 TOT/SRF= 0.81710 -0.02765 V22 TOT/SRF= -0.30970 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78145 0.00000 0.00000 -0.78145 0.00000 0.00000 0.00000 -0.16206 0.00000 0.00000 -0.16206 0.00000 0.00000 0.00000 0.94351 0.00000 0.00000 0.94351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65648 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41795 *10**21 V / m**2 V20 TOT/SRF= -0.13111 0.00172 V22 TOT/SRF= -0.34223 -0.00615 V22M TOT/SRF= -0.00393 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26653 -0.00393 0.00000 -0.26655 0.00000 0.00000 -0.00393 0.41792 0.00000 0.00000 0.41795 0.00000 0.00000 0.00000 -0.15139 0.00000 0.00000 -0.15139 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0057 0.0000 0.0057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27554 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87177 *10**21 V / m**2 V20 TOT/SRF= 3.83475 0.02140 V22 TOT/SRF= -6.65778 -0.03686 V22M TOT/SRF= -0.00156 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87177 -0.00156 0.00000 -8.87177 0.00000 0.00000 -0.00156 4.44379 0.00000 0.00000 4.44379 0.00000 0.00000 0.00000 4.42798 0.00000 0.00000 4.42798 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00178 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.124 -458.122 1.548 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749105E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439772E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139840E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139840E-04 :DEN : DENSITY INTEGRALS = -24452.51645514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41287 -0.60337 -0.80950 v5,v5c,v5x -1.41287 -0.60337 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849978 -3.3839996 -3.3833216 -3.3826918 -3.3792503 :EIG00006: -3.3783328 -3.3774096 -3.3769258 -3.3741621 -3.3735891 :EIG00011: -3.3730457 -3.3724978 -2.0352755 -2.0352250 -2.0350837 :EIG00016: -2.0350584 -2.0350518 -2.0350071 -2.0349438 -2.0349404 :EIG00021: -2.0349306 -2.0349243 -2.0347072 -2.0347045 -2.0342072 :EIG00026: -2.0341913 -2.0341161 -2.0339817 -2.0339516 -2.0338943 :EIG00031: -2.0338220 -2.0338081 -1.4883175 -1.4787670 -0.4311385 :EIG00036: -0.4305862 -0.4255606 -0.3860062 -0.3803741 -0.3803713 :EIG00041: -0.3411321 -0.2410856 -0.2237336 -0.2038323 0.1551213 :EIG00046: 0.1714804 0.1816979 0.2740882 0.2860698 0.2871898 :EIG00051: 0.2955421 0.2989125 0.3249250 0.3384397 0.3544348 :EIG00056: 0.3546479 0.3699982 0.3707988 0.3831300 0.3876871 :EIG00061: 0.4286073 0.4314246 0.4335026 0.4400836 0.4522652 :EIG00066: 0.4539466 0.4716331 0.4728735 0.4917302 0.4926093 :EIG00071: 0.5136695 0.5354292 0.5450296 0.5880800 0.6938349 :EIG00076: 0.6999398 0.7007267 0.7538196 0.7666270 0.8229037 :EIG00081: 0.8279130 0.8536505 0.8789213 0.9340400 0.9342481 :EIG00086: 0.9369836 0.9402371 0.9515588 0.9724466 0.9804503 :EIG00091: 1.0272702 1.0994900 1.0995761 1.1025325 1.1051227 :EIG00096: 1.1240967 1.1334934 1.1537716 1.1545451 1.1563960 :EIG00101: 1.1598062 1.1621101 1.1621312 1.1741851 1.1778966 :EIG00106: 1.1808574 1.1889140 1.2080515 1.2082692 1.2377973 :EIG00111: 1.2603334 1.2725964 1.3127915 1.3775238 1.3775277 :EIG00116: 1.4449663 1.4464566 1.4821062 1.5003594 1.5058704 :EIG00121: 1.5096507 1.5306761 1.5423903 1.5607704 1.5610261 :EIG00126: 1.5631321 1.6003364 1.6138935 1.6339834 1.6396303 :EIG00131: 1.7236952 1.7308125 1.7604474 1.7960129 1.8690780 :EIG00136: 1.8800605 1.9236424 1.9354726 1.9369937 1.9979564 :EIG00141: 1.9980746 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386517 0.416846 2.00000000 :BAN00061: 61 0.399289 0.431640 2.00000000 :BAN00062: 62 0.413835 0.434708 2.00000000 :BAN00063: 63 0.415770 0.448448 2.00000000 :BAN00064: 64 0.416944 0.453632 2.00000000 :BAN00065: 65 0.424818 0.469040 2.00000000 :BAN00066: 66 0.426280 0.471640 2.00000000 :BAN00067: 67 0.436261 0.479158 2.00000000 :BAN00068: 68 0.437000 0.495240 1.93429015 :BAN00069: 69 0.477534 0.569462 0.06382669 :BAN00070: 70 0.482941 0.574332 0.00188316 :BAN00071: 71 0.507677 0.598444 0.00000000 :BAN00072: 72 0.513652 0.604658 0.00000000 :BAN00073: 73 0.534958 0.631664 0.00000000 :BAN00074: 74 0.545067 0.633991 0.00000000 :BAN00075: 75 0.584632 0.693835 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3502 0.0264 2.1518 2.1558 2.1237 1.1440 1.0677 1.0444 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2744 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11263 0.47471 0.63792 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9547 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66072 -0.78866 1.44938 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814077 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24675 2.60370 0.39707 -0.15032 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1907 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76814 -0.80553 4.36289 4.40525 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.952957685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139140415 Ry :2S 001: 2S -59.079468974 Ry :2PP001: 2P* -50.880710249 Ry :2P 001: 2P -49.965571762 Ry :3S 001: 3S -5.843650106 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138254955 Ry :2S 002: 2S -59.078335909 Ry :2PP002: 2P* -50.879606133 Ry :2P 002: 2P -49.964465269 Ry :3S 002: 3S -5.842632964 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.571 391.569 -1.365 0.000 :1S 003: 1S -858.597018466 Ry :2S 003: 2S -108.076628850 Ry :2PP003: 2P* -96.557123765 Ry :2P 003: 2P -93.875357030 Ry :3S 003: 3S -12.950603158 Ry :3PP003: 3P* -9.080192246 Ry :3P 003: 3P -8.710197042 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446332752 Ry :2S 004: 2S -430.952502721 Ry :2PP004: 2P* -406.070448097 Ry :2P 004: 2P -378.049217809 Ry :3S 004: 3S -90.137355231 Ry :3PP004: 3P* -79.674913120 Ry :3P 004: 3P -74.261447686 Ry :3DD004: 3D* -55.838311785 Ry :3D 004: 3D -54.683015770 Ry :4S 004: 4S -16.849768794 Ry :4PP004: 4P* -13.046268299 Ry :4P 004: 4P -11.908787000 Ry :4DD004: 4D* -5.687498821 Ry :4D 004: 4D -5.494400838 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106973 0.000000 14798.377644 14804.484617 :RTO002: 2 6.104282 0.000000 14798.375464 14804.479745 :RTO003: 3 40.480904 0.000000 34820.809481 34861.290385 :RTO004: 4 272.521344 0.000000 320142.193782 320414.715126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4284153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542236 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128801 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02561 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4163667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547837 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126364 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578077 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002366 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000653 :DIS : CHARGE DISTANCE ( 0.0068711 for atom 1 spin 1) 0.0015593 :BIG check (qbig,qrms,qtot) 0.229D-02 0.218D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57916 DISTAN 0.407D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.325D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.293D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Bounds 0.100D+00 0.200D+00 0.354D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.929 RED 0.997 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.282D-02 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.958D-03 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.816D-02 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4163493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547862 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126406 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93341903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.553 -66.553 0.183 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.183 0.000 -66.553 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.183000000 0.000000000 -66.553000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92856 *10**21 V / m**2 V20 TOT/SRF= 0.80415 -0.02747 V22 TOT/SRF= -0.24144 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70572 0.00000 0.00000 -0.70572 0.00000 0.00000 0.00000 -0.22283 0.00000 0.00000 -0.22283 0.00000 0.00000 0.00000 0.92856 0.00000 0.00000 0.92856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52004 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94194 *10**21 V / m**2 V20 TOT/SRF= 0.81574 -0.02765 V22 TOT/SRF= -0.30927 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78024 0.00000 0.00000 -0.78024 0.00000 0.00000 0.00000 -0.16169 0.00000 0.00000 -0.16169 0.00000 0.00000 0.00000 0.94194 0.00000 0.00000 0.94194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65668 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41793 *10**21 V / m**2 V20 TOT/SRF= -0.13168 0.00172 V22 TOT/SRF= -0.34188 -0.00614 V22M TOT/SRF= -0.00396 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26585 -0.00396 0.00000 -0.26587 0.00000 0.00000 -0.00396 0.41790 0.00000 0.00000 0.41793 0.00000 0.00000 0.00000 -0.15205 0.00000 0.00000 -0.15205 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0058 0.0000 0.0058 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27235 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87180 *10**21 V / m**2 V20 TOT/SRF= 3.83469 0.02140 V22 TOT/SRF= -6.65784 -0.03686 V22M TOT/SRF= -0.00090 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87180 -0.00090 0.00000 -8.87180 0.00000 0.00000 -0.00090 4.44388 0.00000 0.00000 4.44388 0.00000 0.00000 0.00000 4.42792 0.00000 0.00000 4.42792 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.017 -458.015 1.368 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748918E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439515E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139728E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139728E-04 :DEN : DENSITY INTEGRALS = -24452.51577939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41286 -0.60336 -0.80950 v5,v5c,v5x -1.41286 -0.60336 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850049 -3.3840052 -3.3833293 -3.3826996 -3.3792575 :EIG00006: -3.3783383 -3.3774164 -3.3769325 -3.3741584 -3.3735855 :EIG00011: -3.3730448 -3.3724970 -2.0352809 -2.0352304 -2.0350892 :EIG00016: -2.0350638 -2.0350572 -2.0350122 -2.0349489 -2.0349458 :EIG00021: -2.0349360 -2.0349296 -2.0347123 -2.0347096 -2.0342124 :EIG00026: -2.0341965 -2.0341213 -2.0339870 -2.0339569 -2.0338997 :EIG00031: -2.0338273 -2.0338135 -1.4883187 -1.4787681 -0.4311404 :EIG00036: -0.4305882 -0.4255618 -0.3860072 -0.3803759 -0.3803732 :EIG00041: -0.3411341 -0.2410878 -0.2237357 -0.2038343 0.1551189 :EIG00046: 0.1714776 0.1816954 0.2740833 0.2860682 0.2871881 :EIG00051: 0.2955388 0.2989101 0.3249187 0.3384361 0.3544330 :EIG00056: 0.3546460 0.3699964 0.3707973 0.3831285 0.3876854 :EIG00061: 0.4286069 0.4314214 0.4335032 0.4400776 0.4522636 :EIG00066: 0.4539447 0.4716257 0.4728688 0.4917285 0.4926074 :EIG00071: 0.5136622 0.5354252 0.5450259 0.5880775 0.6938314 :EIG00076: 0.6999378 0.7007245 0.7538177 0.7666249 0.8229016 :EIG00081: 0.8279106 0.8536496 0.8789180 0.9340378 0.9342458 :EIG00086: 0.9369810 0.9402342 0.9515561 0.9724448 0.9804486 :EIG00091: 1.0272682 1.0994886 1.0995747 1.1025301 1.1051221 :EIG00096: 1.1240956 1.1334927 1.1537707 1.1545443 1.1563954 :EIG00101: 1.1598056 1.1621095 1.1621306 1.1741828 1.1778964 :EIG00106: 1.1808572 1.1889135 1.2080490 1.2082667 1.2377961 :EIG00111: 1.2603302 1.2725941 1.3127886 1.3775221 1.3775260 :EIG00116: 1.4449644 1.4464550 1.4821038 1.5003576 1.5058684 :EIG00121: 1.5096483 1.5306747 1.5423891 1.5607686 1.5610243 :EIG00126: 1.5631292 1.6003344 1.6138921 1.6339818 1.6396281 :EIG00131: 1.7236935 1.7308108 1.7604461 1.7960102 1.8690771 :EIG00136: 1.8800583 1.9236402 1.9354707 1.9369908 1.9979549 :EIG00141: 1.9980732 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386515 0.416845 2.00000000 :BAN00061: 61 0.399286 0.431640 2.00000000 :BAN00062: 62 0.413834 0.434707 2.00000000 :BAN00063: 63 0.415767 0.448445 2.00000000 :BAN00064: 64 0.416940 0.453630 2.00000000 :BAN00065: 65 0.424817 0.469033 2.00000000 :BAN00066: 66 0.426279 0.471632 2.00000000 :BAN00067: 67 0.436259 0.479154 2.00000000 :BAN00068: 68 0.436999 0.495237 1.93427612 :BAN00069: 69 0.477529 0.569460 0.06384020 :BAN00070: 70 0.482939 0.574329 0.00188368 :BAN00071: 71 0.507675 0.598441 0.00000000 :BAN00072: 72 0.513645 0.604655 0.00000000 :BAN00073: 73 0.534955 0.631661 0.00000000 :BAN00074: 74 0.545063 0.633988 0.00000000 :BAN00075: 75 0.584629 0.693831 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3503 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0444 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2745 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11539 0.47308 0.64231 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9546 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66113 -0.78991 1.45104 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814075 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24671 2.60380 0.39696 -0.15025 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6432 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1907 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76822 -0.80568 4.36280 4.40542 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953433657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139134391 Ry :2S 001: 2S -59.079468260 Ry :2PP001: 2P* -50.880708735 Ry :2P 001: 2P -49.965570319 Ry :3S 001: 3S -5.843654578 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138260892 Ry :2S 002: 2S -59.078340789 Ry :2PP002: 2P* -50.879611180 Ry :2P 002: 2P -49.964470301 Ry :3S 002: 3S -5.842636205 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.503 391.501 -1.262 0.000 :1S 003: 1S -858.597031136 Ry :2S 003: 2S -108.076639630 Ry :2PP003: 2P* -96.557134920 Ry :2P 003: 2P -93.875368137 Ry :3S 003: 3S -12.950608747 Ry :3PP003: 3P* -9.080197799 Ry :3P 003: 3P -8.710202496 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446320576 Ry :2S 004: 2S -430.952492643 Ry :2PP004: 2P* -406.070437574 Ry :2P 004: 2P -378.049207437 Ry :3S 004: 3S -90.137348961 Ry :3PP004: 3P* -79.674906657 Ry :3P 004: 3P -74.261441412 Ry :3DD004: 3D* -55.838304996 Ry :3D 004: 3D -54.683009047 Ry :4S 004: 4S -16.849766376 Ry :4PP004: 4P* -13.046266006 Ry :4P 004: 4P -11.908784889 Ry :4DD004: 4D* -5.687497069 Ry :4D 004: 4D -5.494399144 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106964 0.000000 14798.377526 14804.484490 :RTO002: 2 6.104281 0.000000 14798.375504 14804.479785 :RTO003: 3 40.480903 0.000000 34820.809644 34861.290547 :RTO004: 4 272.521218 0.000000 320142.193161 320414.714379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4284061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542175 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128785 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02562 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4163493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547862 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126406 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003932 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002282 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000621 :DIS : CHARGE DISTANCE ( 0.0068967 for atom 1 spin 1) 0.0015617 :BIG check (qbig,qrms,qtot) 0.230D-02 0.219D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57886 DISTAN 0.401D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.326D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Bounds 0.100D+00 0.200D+00 0.254D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.993 RED 1.003 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.394D-02 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.962D-03 ANGLE= 143.2 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.816D-02 ANGLE= 92.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4164154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547804 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126319 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93341994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.514 -66.514 0.106 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.106 0.000 -66.514 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.106000000 0.000000000 -66.514000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92885 *10**21 V / m**2 V20 TOT/SRF= 0.80440 -0.02746 V22 TOT/SRF= -0.24120 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70562 0.00000 0.00000 -0.70562 0.00000 0.00000 0.00000 -0.22323 0.00000 0.00000 -0.22323 0.00000 0.00000 0.00000 0.92885 0.00000 0.00000 0.92885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51935 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51331E+00 :EFG002: EFG = 0.94204 *10**21 V / m**2 V20 TOT/SRF= 0.81583 -0.02766 V22 TOT/SRF= -0.31005 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78107 0.00000 0.00000 -0.78107 0.00000 0.00000 0.00000 -0.16096 0.00000 0.00000 -0.16096 0.00000 0.00000 0.00000 0.94204 0.00000 0.00000 0.94204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65826 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41799 *10**21 V / m**2 V20 TOT/SRF= -0.13173 0.00172 V22 TOT/SRF= -0.34191 -0.00614 V22M TOT/SRF= -0.00400 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26586 -0.00400 0.00000 -0.26588 0.00000 0.00000 -0.00400 0.41797 0.00000 0.00000 0.41799 0.00000 0.00000 0.00000 -0.15211 0.00000 0.00000 -0.15211 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0058 0.0000 0.0058 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27219 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87179 *10**21 V / m**2 V20 TOT/SRF= 3.83466 0.02140 V22 TOT/SRF= -6.65785 -0.03686 V22M TOT/SRF= -0.00113 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87179 -0.00113 0.00000 -8.87179 0.00000 0.00000 -0.00113 4.44391 0.00000 0.00000 4.44391 0.00000 0.00000 0.00000 4.42788 0.00000 0.00000 4.42788 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.042 -458.040 1.408 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749083E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749083E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439596E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139866E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139866E-04 :DEN : DENSITY INTEGRALS = -24452.51603954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41287 -0.60337 -0.80950 v5,v5c,v5x -1.41287 -0.60337 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850030 -3.3840031 -3.3833265 -3.3826968 -3.3792556 :EIG00006: -3.3783362 -3.3774126 -3.3769287 -3.3741578 -3.3735849 :EIG00011: -3.3730414 -3.3724936 -2.0352797 -2.0352291 -2.0350880 :EIG00016: -2.0350626 -2.0350560 -2.0350110 -2.0349477 -2.0349444 :EIG00021: -2.0349347 -2.0349284 -2.0347110 -2.0347084 -2.0342111 :EIG00026: -2.0341953 -2.0341201 -2.0339858 -2.0339556 -2.0338984 :EIG00031: -2.0338261 -2.0338122 -1.4883175 -1.4787670 -0.4311387 :EIG00036: -0.4305865 -0.4255601 -0.3860057 -0.3803743 -0.3803716 :EIG00041: -0.3411317 -0.2410855 -0.2237335 -0.2038322 0.1551216 :EIG00046: 0.1714803 0.1816982 0.2740859 0.2860702 0.2871910 :EIG00051: 0.2955415 0.2989129 0.3249217 0.3384386 0.3544354 :EIG00056: 0.3546486 0.3699993 0.3707998 0.3831313 0.3876874 :EIG00061: 0.4286095 0.4314240 0.4335058 0.4400803 0.4522653 :EIG00066: 0.4539477 0.4716284 0.4728714 0.4917306 0.4926102 :EIG00071: 0.5136651 0.5354282 0.5450284 0.5880803 0.6938340 :EIG00076: 0.6999398 0.7007272 0.7538203 0.7666276 0.8229040 :EIG00081: 0.8279131 0.8536523 0.8789207 0.9340401 0.9342483 :EIG00086: 0.9369834 0.9402370 0.9515584 0.9724471 0.9804509 :EIG00091: 1.0272704 1.0994901 1.0995762 1.1025322 1.1051249 :EIG00096: 1.1240970 1.1334939 1.1537718 1.1545458 1.1563965 :EIG00101: 1.1598068 1.1621107 1.1621318 1.1741851 1.1778972 :EIG00106: 1.1808580 1.1889145 1.2080515 1.2082694 1.2377976 :EIG00111: 1.2603331 1.2725965 1.3127911 1.3775242 1.3775281 :EIG00116: 1.4449668 1.4464573 1.4821064 1.5003605 1.5058709 :EIG00121: 1.5096508 1.5306772 1.5423914 1.5607708 1.5610267 :EIG00126: 1.5631320 1.6003373 1.6138944 1.6339844 1.6396308 :EIG00131: 1.7236962 1.7308135 1.7604488 1.7960130 1.8690798 :EIG00136: 1.8800611 1.9236426 1.9354733 1.9369940 1.9979577 :EIG00141: 1.9980759 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386517 0.416848 2.00000000 :BAN00061: 61 0.399288 0.431642 2.00000000 :BAN00062: 62 0.413838 0.434710 2.00000000 :BAN00063: 63 0.415769 0.448448 2.00000000 :BAN00064: 64 0.416943 0.453633 2.00000000 :BAN00065: 65 0.424819 0.469035 2.00000000 :BAN00066: 66 0.426281 0.471634 2.00000000 :BAN00067: 67 0.436262 0.479157 2.00000000 :BAN00068: 68 0.437002 0.495240 1.93427611 :BAN00069: 69 0.477532 0.569463 0.06384059 :BAN00070: 70 0.482942 0.574332 0.00188329 :BAN00071: 71 0.507677 0.598443 0.00000000 :BAN00072: 72 0.513648 0.604657 0.00000000 :BAN00073: 73 0.534957 0.631664 0.00000000 :BAN00074: 74 0.545066 0.633991 0.00000000 :BAN00075: 75 0.584632 0.693834 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3503 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0445 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2745 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11543 0.47337 0.64206 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9546 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66049 -0.79045 1.45094 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814076 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24673 2.60367 0.39693 -0.15020 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1906 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76823 -0.80560 4.36281 4.40542 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953159235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139141731 Ry :2S 001: 2S -59.079472567 Ry :2PP001: 2P* -50.880713524 Ry :2P 001: 2P -49.965575065 Ry :3S 001: 3S -5.843653636 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138253764 Ry :2S 002: 2S -59.078334575 Ry :2PP002: 2P* -50.879604806 Ry :2P 002: 2P -49.964463942 Ry :3S 002: 3S -5.842632357 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.520 391.518 -1.285 0.000 :1S 003: 1S -858.597029280 Ry :2S 003: 2S -108.076637785 Ry :2PP003: 2P* -96.557133055 Ry :2P 003: 2P -93.875366274 Ry :3S 003: 3S -12.950607558 Ry :3PP003: 3P* -9.080196607 Ry :3P 003: 3P -8.710201313 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446324696 Ry :2S 004: 2S -430.952496105 Ry :2PP004: 2P* -406.070441182 Ry :2P 004: 2P -378.049210996 Ry :3S 004: 3S -90.137351105 Ry :3PP004: 3P* -79.674908868 Ry :3P 004: 3P -74.261443556 Ry :3DD004: 3D* -55.838307324 Ry :3D 004: 3D -54.683011352 Ry :4S 004: 4S -16.849767083 Ry :4PP004: 4P* -13.046266661 Ry :4P 004: 4P -11.908785471 Ry :4DD004: 4D* -5.687497497 Ry :4D 004: 4D -5.494399548 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106958 0.000000 14798.377643 14804.484601 :RTO002: 2 6.104280 0.000000 14798.375453 14804.479734 :RTO003: 3 40.480935 0.000000 34820.809629 34861.290564 :RTO004: 4 272.521327 0.000000 320142.193382 320414.714709 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4283922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0541905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128800 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02561 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4164154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547804 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126319 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002370 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000681 :DIS : CHARGE DISTANCE ( 0.0069192 for atom 1 spin 1) 0.0015738 :BIG check (qbig,qrms,qtot) 0.231D-02 0.219D-02 0.157D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57915 DISTAN 0.407D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.327D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Bounds 0.997D-01 0.200D+00 0.244D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.282 RED 1.003 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.997D-01 0.410D-02 :DIRP : |BROYD|= 0.205D-04 |PRATT|= 0.107D-02 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.230D-04 |PRATT|= 0.817D-02 ANGLE= 90.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4164096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547810 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126326 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93342064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.522 -66.522 0.123 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.123 0.000 -66.522 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.123000000 0.000000000 -66.522000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92884 *10**21 V / m**2 V20 TOT/SRF= 0.80440 -0.02747 V22 TOT/SRF= -0.24124 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70566 0.00000 0.00000 -0.70566 0.00000 0.00000 0.00000 -0.22318 0.00000 0.00000 -0.22318 0.00000 0.00000 0.00000 0.92884 0.00000 0.00000 0.92884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51944 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51331E+00 :EFG002: EFG = 0.94203 *10**21 V / m**2 V20 TOT/SRF= 0.81582 -0.02766 V22 TOT/SRF= -0.31000 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78101 0.00000 0.00000 -0.78101 0.00000 0.00000 0.00000 -0.16102 0.00000 0.00000 -0.16102 0.00000 0.00000 0.00000 0.94203 0.00000 0.00000 0.94203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65815 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41799 *10**21 V / m**2 V20 TOT/SRF= -0.13172 0.00172 V22 TOT/SRF= -0.34191 -0.00614 V22M TOT/SRF= -0.00399 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26586 -0.00399 0.00000 -0.26589 0.00000 0.00000 -0.00399 0.41796 0.00000 0.00000 0.41799 0.00000 0.00000 0.00000 -0.15210 0.00000 0.00000 -0.15210 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0058 0.0000 0.0058 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27223 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87179 *10**21 V / m**2 V20 TOT/SRF= 3.83465 0.02140 V22 TOT/SRF= -6.65786 -0.03686 V22M TOT/SRF= -0.00111 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87179 -0.00111 0.00000 -8.87179 0.00000 0.00000 -0.00111 4.44392 0.00000 0.00000 4.44392 0.00000 0.00000 0.00000 4.42788 0.00000 0.00000 4.42788 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.042 -458.040 1.405 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748938E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439587E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139858E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139858E-04 :DEN : DENSITY INTEGRALS = -24452.51597186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41287 -0.60337 -0.80950 v5,v5c,v5x -1.41287 -0.60337 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850035 -3.3840031 -3.3833268 -3.3826970 -3.3792561 :EIG00006: -3.3783362 -3.3774129 -3.3769290 -3.3741582 -3.3735852 :EIG00011: -3.3730415 -3.3724936 -2.0352799 -2.0352293 -2.0350882 :EIG00016: -2.0350628 -2.0350562 -2.0350112 -2.0349479 -2.0349446 :EIG00021: -2.0349349 -2.0349286 -2.0347112 -2.0347086 -2.0342113 :EIG00026: -2.0341955 -2.0341203 -2.0339860 -2.0339558 -2.0338986 :EIG00031: -2.0338263 -2.0338124 -1.4883177 -1.4787672 -0.4311389 :EIG00036: -0.4305867 -0.4255603 -0.3860059 -0.3803745 -0.3803718 :EIG00041: -0.3411319 -0.2410857 -0.2237337 -0.2038324 0.1551213 :EIG00046: 0.1714800 0.1816980 0.2740857 0.2860700 0.2871907 :EIG00051: 0.2955412 0.2989126 0.3249214 0.3384384 0.3544351 :EIG00056: 0.3546483 0.3699991 0.3707996 0.3831311 0.3876872 :EIG00061: 0.4286093 0.4314237 0.4335056 0.4400800 0.4522651 :EIG00066: 0.4539474 0.4716281 0.4728712 0.4917303 0.4926099 :EIG00071: 0.5136649 0.5354279 0.5450282 0.5880800 0.6938337 :EIG00076: 0.6999396 0.7007270 0.7538200 0.7666274 0.8229038 :EIG00081: 0.8279128 0.8536521 0.8789204 0.9340399 0.9342481 :EIG00086: 0.9369831 0.9402367 0.9515582 0.9724469 0.9804507 :EIG00091: 1.0272701 1.0994899 1.0995760 1.1025319 1.1051247 :EIG00096: 1.1240968 1.1334937 1.1537716 1.1545456 1.1563963 :EIG00101: 1.1598066 1.1621105 1.1621316 1.1741848 1.1778970 :EIG00106: 1.1808578 1.1889143 1.2080512 1.2082691 1.2377974 :EIG00111: 1.2603328 1.2725962 1.3127908 1.3775239 1.3775279 :EIG00116: 1.4449665 1.4464571 1.4821062 1.5003602 1.5058706 :EIG00121: 1.5096506 1.5306769 1.5423912 1.5607706 1.5610265 :EIG00126: 1.5631318 1.6003371 1.6138942 1.6339842 1.6396306 :EIG00131: 1.7236959 1.7308133 1.7604485 1.7960127 1.8690795 :EIG00136: 1.8800608 1.9236423 1.9354730 1.9369937 1.9979574 :EIG00141: 1.9980757 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386517 0.416847 2.00000000 :BAN00061: 61 0.399288 0.431642 2.00000000 :BAN00062: 62 0.413838 0.434710 2.00000000 :BAN00063: 63 0.415769 0.448447 2.00000000 :BAN00064: 64 0.416943 0.453633 2.00000000 :BAN00065: 65 0.424819 0.469035 2.00000000 :BAN00066: 66 0.426281 0.471634 2.00000000 :BAN00067: 67 0.436261 0.479156 2.00000000 :BAN00068: 68 0.437002 0.495239 1.93427607 :BAN00069: 69 0.477531 0.569462 0.06384062 :BAN00070: 70 0.482942 0.574331 0.00188331 :BAN00071: 71 0.507677 0.598443 0.00000000 :BAN00072: 72 0.513648 0.604657 0.00000000 :BAN00073: 73 0.534957 0.631664 0.00000000 :BAN00074: 74 0.545066 0.633990 0.00000000 :BAN00075: 75 0.584632 0.693834 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3503 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0445 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2745 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11540 0.47333 0.64207 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9546 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66053 -0.79043 1.45096 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814076 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24673 2.60366 0.39693 -0.15020 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1906 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76823 -0.80560 4.36281 4.40542 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953189287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139142085 Ry :2S 001: 2S -59.079473012 Ry :2PP001: 2P* -50.880713956 Ry :2P 001: 2P -49.965575498 Ry :3S 001: 3S -5.843654064 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138253780 Ry :2S 002: 2S -59.078334580 Ry :2PP002: 2P* -50.879604813 Ry :2P 002: 2P -49.964463948 Ry :3S 002: 3S -5.842632397 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.520 391.518 -1.284 0.000 :1S 003: 1S -858.597029612 Ry :2S 003: 2S -108.076638086 Ry :2PP003: 2P* -96.557133363 Ry :2P 003: 2P -93.875366581 Ry :3S 003: 3S -12.950607752 Ry :3PP003: 3P* -9.080196801 Ry :3P 003: 3P -8.710201506 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446324732 Ry :2S 004: 2S -430.952496161 Ry :2PP004: 2P* -406.070441233 Ry :2P 004: 2P -378.049211049 Ry :3S 004: 3S -90.137351195 Ry :3PP004: 3P* -79.674908957 Ry :3P 004: 3P -74.261443647 Ry :3DD004: 3D* -55.838307411 Ry :3D 004: 3D -54.683011439 Ry :4S 004: 4S -16.849767199 Ry :4PP004: 4P* -13.046266778 Ry :4P 004: 4P -11.908785589 Ry :4DD004: 4D* -5.687497619 Ry :4D 004: 4D -5.494399671 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106958 0.000000 14798.377643 14804.484601 :RTO002: 2 6.104280 0.000000 14798.375453 14804.479732 :RTO003: 3 40.480933 0.000000 34820.809632 34861.290565 :RTO004: 4 272.521321 0.000000 320142.193377 320414.714698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4283926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0541855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128798 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02561 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4164096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547810 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126326 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004117 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002362 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000676 :DIS : CHARGE DISTANCE ( 0.0069225 for atom 1 spin 1) 0.0015748 :BIG check (qbig,qrms,qtot) 0.231D-02 0.220D-02 0.157D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57912 DISTAN 0.406D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.327D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.363D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Bounds 0.997D-01 0.200D+00 0.100D+03 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 1.000 PRED 0.004 NEXT 0.001 :INFO : DMIXM and Projections 0.997D-01 0.982D-03 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.118D-02 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.819D-02 ANGLE= 82.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4163677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126377 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578085 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93342057 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.522 -66.522 0.121 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.121 0.000 -66.522 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.121000000 0.000000000 -66.522000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92951 *10**21 V / m**2 V20 TOT/SRF= 0.80498 -0.02746 V22 TOT/SRF= -0.24157 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70633 0.00000 0.00000 -0.70633 0.00000 0.00000 0.00000 -0.22318 0.00000 0.00000 -0.22318 0.00000 0.00000 0.00000 0.92951 0.00000 0.00000 0.92951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51978 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94235 *10**21 V / m**2 V20 TOT/SRF= 0.81610 -0.02765 V22 TOT/SRF= -0.30946 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78063 0.00000 0.00000 -0.78063 0.00000 0.00000 0.00000 -0.16172 0.00000 0.00000 -0.16172 0.00000 0.00000 0.00000 0.94235 0.00000 0.00000 0.94235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65677 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41793 *10**21 V / m**2 V20 TOT/SRF= -0.13166 0.00172 V22 TOT/SRF= -0.34189 -0.00614 V22M TOT/SRF= -0.00392 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26588 -0.00392 0.00000 -0.26590 0.00000 0.00000 -0.00392 0.41791 0.00000 0.00000 0.41793 0.00000 0.00000 0.00000 -0.15203 0.00000 0.00000 -0.15203 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0057 0.0000 0.0057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27245 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87186 *10**21 V / m**2 V20 TOT/SRF= 3.83465 0.02140 V22 TOT/SRF= -6.65793 -0.03686 V22M TOT/SRF= -0.00100 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87186 -0.00100 0.00000 -8.87186 0.00000 0.00000 -0.00100 4.44399 0.00000 0.00000 4.44399 0.00000 0.00000 0.00000 4.42787 0.00000 0.00000 4.42787 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.053 -458.051 1.421 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748903E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439521E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139789E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139789E-04 :DEN : DENSITY INTEGRALS = -24452.51567056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41286 -0.60336 -0.80950 v5,v5c,v5x -1.41286 -0.60336 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850034 -3.3840047 -3.3833274 -3.3826977 -3.3792559 :EIG00006: -3.3783379 -3.3774146 -3.3769307 -3.3741597 -3.3735868 :EIG00011: -3.3730453 -3.3724975 -2.0352801 -2.0352295 -2.0350884 :EIG00016: -2.0350630 -2.0350564 -2.0350114 -2.0349482 -2.0349449 :EIG00021: -2.0349352 -2.0349288 -2.0347115 -2.0347089 -2.0342116 :EIG00026: -2.0341958 -2.0341206 -2.0339862 -2.0339561 -2.0338989 :EIG00031: -2.0338265 -2.0338126 -1.4883188 -1.4787683 -0.4311402 :EIG00036: -0.4305880 -0.4255618 -0.3860074 -0.3803758 -0.3803730 :EIG00041: -0.3411337 -0.2410873 -0.2237353 -0.2038340 0.1551195 :EIG00046: 0.1714784 0.1816961 0.2740844 0.2860682 0.2871886 :EIG00051: 0.2955397 0.2989108 0.3249203 0.3384369 0.3544332 :EIG00056: 0.3546464 0.3699969 0.3707977 0.3831290 0.3876853 :EIG00061: 0.4286071 0.4314222 0.4335031 0.4400789 0.4522632 :EIG00066: 0.4539452 0.4716272 0.4728698 0.4917284 0.4926078 :EIG00071: 0.5136640 0.5354262 0.5450268 0.5880783 0.6938323 :EIG00076: 0.6999380 0.7007251 0.7538181 0.7666254 0.8229021 :EIG00081: 0.8279112 0.8536499 0.8789187 0.9340382 0.9342463 :EIG00086: 0.9369816 0.9402351 0.9515567 0.9724451 0.9804487 :EIG00091: 1.0272686 1.0994885 1.0995746 1.1025306 1.1051224 :EIG00096: 1.1240954 1.1334923 1.1537703 1.1545441 1.1563950 :EIG00101: 1.1598052 1.1621091 1.1621301 1.1741833 1.1778957 :EIG00106: 1.1808565 1.1889130 1.2080496 1.2082673 1.2377960 :EIG00111: 1.2603312 1.2725946 1.3127893 1.3775223 1.3775262 :EIG00116: 1.4449648 1.4464553 1.4821044 1.5003582 1.5058688 :EIG00121: 1.5096488 1.5306750 1.5423892 1.5607688 1.5610246 :EIG00126: 1.5631299 1.6003351 1.6138923 1.6339822 1.6396286 :EIG00131: 1.7236939 1.7308112 1.7604464 1.7960108 1.8690773 :EIG00136: 1.8800588 1.9236406 1.9354711 1.9369918 1.9979553 :EIG00141: 1.9980735 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386515 0.416845 2.00000000 :BAN00061: 61 0.399286 0.431640 2.00000000 :BAN00062: 62 0.413834 0.434708 2.00000000 :BAN00063: 63 0.415767 0.448445 2.00000000 :BAN00064: 64 0.416941 0.453631 2.00000000 :BAN00065: 65 0.424817 0.469034 2.00000000 :BAN00066: 66 0.426279 0.471634 2.00000000 :BAN00067: 67 0.436259 0.479155 2.00000000 :BAN00068: 68 0.436999 0.495237 1.93427801 :BAN00069: 69 0.477530 0.569461 0.06383855 :BAN00070: 70 0.482940 0.574330 0.00188345 :BAN00071: 71 0.507675 0.598441 0.00000000 :BAN00072: 72 0.513647 0.604655 0.00000000 :BAN00073: 73 0.534956 0.631662 0.00000000 :BAN00074: 74 0.545064 0.633989 0.00000000 :BAN00075: 75 0.584630 0.693832 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3503 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0444 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2744 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11468 0.47352 0.64116 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9547 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66082 -0.78979 1.45061 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814076 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24671 2.60377 0.39697 -0.15026 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1907 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76819 -0.80563 4.36280 4.40539 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953354593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139138517 Ry :2S 001: 2S -59.079470507 Ry :2PP001: 2P* -50.880711268 Ry :2P 001: 2P -49.965572827 Ry :3S 001: 3S -5.843653797 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138258224 Ry :2S 002: 2S -59.078338883 Ry :2PP002: 2P* -50.879609150 Ry :2P 002: 2P -49.964468282 Ry :3S 002: 3S -5.842635709 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.525 391.523 -1.294 0.000 :1S 003: 1S -858.597028774 Ry :2S 003: 2S -108.076637531 Ry :2PP003: 2P* -96.557132754 Ry :2P 003: 2P -93.875365979 Ry :3S 003: 3S -12.950607905 Ry :3PP003: 3P* -9.080196965 Ry :3P 003: 3P -8.710201685 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446326249 Ry :2S 004: 2S -430.952497618 Ry :2PP004: 2P* -406.070442705 Ry :2P 004: 2P -378.049212515 Ry :3S 004: 3S -90.137352495 Ry :3PP004: 3P* -79.674910265 Ry :3P 004: 3P -74.261444945 Ry :3DD004: 3D* -55.838308734 Ry :3D 004: 3D -54.683012759 Ry :4S 004: 4S -16.849768250 Ry :4PP004: 4P* -13.046267821 Ry :4P 004: 4P -11.908786621 Ry :4DD004: 4D* -5.687498637 Ry :4D 004: 4D -5.494400686 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106961 0.000000 14798.377590 14804.484551 :RTO002: 2 6.104284 0.000000 14798.375474 14804.479758 :RTO003: 3 40.480915 0.000000 34820.809609 34861.290523 :RTO004: 4 272.521285 0.000000 320142.193407 320414.714692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4284006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542259 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128791 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02562 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4163677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126377 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578085 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068910 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002318 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000642 :DIS : CHARGE DISTANCE ( 0.0068910 for atom 1 spin 1) 0.0015608 :BIG check (qbig,qrms,qtot) 0.230D-02 0.219D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57891 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.326D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.375D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.753 RED 0.996 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.717D-03 :DIRP : |BROYD|= 0.142D-04 |PRATT|= 0.121D-02 ANGLE= 154.7 DEGREES :DIRB : |BROYD|= 0.290D-04 |PRATT|= 0.820D-02 ANGLE= 113.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4163749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547825 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126371 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93342081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.528 -66.528 0.127 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.127 0.000 -66.528 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.127000000 0.000000000 -66.528000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92956 *10**21 V / m**2 V20 TOT/SRF= 0.80503 -0.02746 V22 TOT/SRF= -0.24145 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70623 0.00000 0.00000 -0.70623 0.00000 0.00000 0.00000 -0.22333 0.00000 0.00000 -0.22333 0.00000 0.00000 0.00000 0.92956 0.00000 0.00000 0.92956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51949 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94242 *10**21 V / m**2 V20 TOT/SRF= 0.81616 -0.02765 V22 TOT/SRF= -0.30944 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78065 0.00000 0.00000 -0.78065 0.00000 0.00000 0.00000 -0.16177 0.00000 0.00000 -0.16177 0.00000 0.00000 0.00000 0.94242 0.00000 0.00000 0.94242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65669 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41793 *10**21 V / m**2 V20 TOT/SRF= -0.13171 0.00172 V22 TOT/SRF= -0.34187 -0.00614 V22M TOT/SRF= -0.00393 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26583 -0.00393 0.00000 -0.26585 0.00000 0.00000 -0.00393 0.41791 0.00000 0.00000 0.41793 0.00000 0.00000 0.00000 -0.15208 0.00000 0.00000 -0.15208 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0057 0.0000 0.0057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27221 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87187 *10**21 V / m**2 V20 TOT/SRF= 3.83466 0.02140 V22 TOT/SRF= -6.65793 -0.03686 V22M TOT/SRF= -0.00099 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87187 -0.00099 0.00000 -8.87187 0.00000 0.00000 -0.00099 4.44399 0.00000 0.00000 4.44399 0.00000 0.00000 0.00000 4.42789 0.00000 0.00000 4.42789 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.045 -458.043 1.427 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749046E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749046E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439519E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439519E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139783E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139783E-04 :DEN : DENSITY INTEGRALS = -24452.51572006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41286 -0.60336 -0.80950 v5,v5c,v5x -1.41286 -0.60336 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850033 -3.3840048 -3.3833279 -3.3826981 -3.3792557 :EIG00006: -3.3783380 -3.3774150 -3.3769311 -3.3741601 -3.3735872 :EIG00011: -3.3730457 -3.3724979 -2.0352799 -2.0352293 -2.0350882 :EIG00016: -2.0350628 -2.0350562 -2.0350112 -2.0349480 -2.0349447 :EIG00021: -2.0349350 -2.0349286 -2.0347113 -2.0347087 -2.0342114 :EIG00026: -2.0341955 -2.0341204 -2.0339860 -2.0339559 -2.0338987 :EIG00031: -2.0338263 -2.0338124 -1.4883187 -1.4787681 -0.4311400 :EIG00036: -0.4305878 -0.4255616 -0.3860071 -0.3803756 -0.3803729 :EIG00041: -0.3411335 -0.2410872 -0.2237352 -0.2038339 0.1551196 :EIG00046: 0.1714784 0.1816961 0.2740845 0.2860682 0.2871884 :EIG00051: 0.2955398 0.2989109 0.3249202 0.3384370 0.3544333 :EIG00056: 0.3546464 0.3699967 0.3707977 0.3831287 0.3876853 :EIG00061: 0.4286069 0.4314223 0.4335029 0.4400789 0.4522631 :EIG00066: 0.4539448 0.4716271 0.4728698 0.4917284 0.4926076 :EIG00071: 0.5136638 0.5354259 0.5450267 0.5880785 0.6938324 :EIG00076: 0.6999380 0.7007250 0.7538183 0.7666254 0.8229022 :EIG00081: 0.8279113 0.8536500 0.8789188 0.9340385 0.9342465 :EIG00086: 0.9369818 0.9402352 0.9515569 0.9724453 0.9804489 :EIG00091: 1.0272688 1.0994887 1.0995748 1.1025308 1.1051225 :EIG00096: 1.1240956 1.1334925 1.1537705 1.1545442 1.1563952 :EIG00101: 1.1598054 1.1621093 1.1621303 1.1741835 1.1778959 :EIG00106: 1.1808567 1.1889132 1.2080497 1.2082675 1.2377962 :EIG00111: 1.2603313 1.2725947 1.3127895 1.3775225 1.3775264 :EIG00116: 1.4449649 1.4464555 1.4821045 1.5003583 1.5058690 :EIG00121: 1.5096490 1.5306751 1.5423894 1.5607689 1.5610247 :EIG00126: 1.5631300 1.6003352 1.6138925 1.6339823 1.6396288 :EIG00131: 1.7236941 1.7308113 1.7604466 1.7960110 1.8690775 :EIG00136: 1.8800590 1.9236408 1.9354713 1.9369919 1.9979554 :EIG00141: 1.9980737 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386515 0.416845 2.00000000 :BAN00061: 61 0.399286 0.431640 2.00000000 :BAN00062: 62 0.413834 0.434708 2.00000000 :BAN00063: 63 0.415767 0.448445 2.00000000 :BAN00064: 64 0.416941 0.453630 2.00000000 :BAN00065: 65 0.424817 0.469034 2.00000000 :BAN00066: 66 0.426279 0.471634 2.00000000 :BAN00067: 67 0.436259 0.479155 2.00000000 :BAN00068: 68 0.436999 0.495237 1.93427840 :BAN00069: 69 0.477530 0.569461 0.06383812 :BAN00070: 70 0.482940 0.574330 0.00188348 :BAN00071: 71 0.507675 0.598441 0.00000000 :BAN00072: 72 0.513646 0.604655 0.00000000 :BAN00073: 73 0.534955 0.631662 0.00000000 :BAN00074: 74 0.545064 0.633989 0.00000000 :BAN00075: 75 0.584630 0.693832 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3503 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0444 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2745 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11480 0.47371 0.64109 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9547 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66080 -0.78974 1.45055 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814075 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24671 2.60377 0.39697 -0.15026 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1906 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76820 -0.80563 4.36281 4.40539 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953351787 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139137854 Ry :2S 001: 2S -59.079470236 Ry :2PP001: 2P* -50.880710938 Ry :2P 001: 2P -49.965572502 Ry :3S 001: 3S -5.843654072 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138258854 Ry :2S 002: 2S -59.078339500 Ry :2PP002: 2P* -50.879609775 Ry :2P 002: 2P -49.964468906 Ry :3S 002: 3S -5.842636027 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.520 391.518 -1.298 0.000 :1S 003: 1S -858.597028203 Ry :2S 003: 2S -108.076637052 Ry :2PP003: 2P* -96.557132257 Ry :2P 003: 2P -93.875365484 Ry :3S 003: 3S -12.950607695 Ry :3PP003: 3P* -9.080196755 Ry :3P 003: 3P -8.710201480 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446325845 Ry :2S 004: 2S -430.952497248 Ry :2PP004: 2P* -406.070442327 Ry :2P 004: 2P -378.049212140 Ry :3S 004: 3S -90.137352198 Ry :3PP004: 3P* -79.674909964 Ry :3P 004: 3P -74.261444649 Ry :3DD004: 3D* -55.838308427 Ry :3D 004: 3D -54.683012453 Ry :4S 004: 4S -16.849768042 Ry :4PP004: 4P* -13.046267615 Ry :4P 004: 4P -11.908786419 Ry :4DD004: 4D* -5.687498440 Ry :4D 004: 4D -5.494400490 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106962 0.000000 14798.377579 14804.484541 :RTO002: 2 6.104283 0.000000 14798.375481 14804.479764 :RTO003: 3 40.480916 0.000000 34820.809600 34861.290516 :RTO004: 4 272.521280 0.000000 320142.193395 320414.714675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4283931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542284 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128785 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02562 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4163749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547825 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126371 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002320 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000640 :DIS : CHARGE DISTANCE ( 0.0068942 for atom 1 spin 1) 0.0015610 :BIG check (qbig,qrms,qtot) 0.230D-02 0.219D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57893 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.326D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.391D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Bounds 0.100D+00 0.200D+00 0.787D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.127D-02 :DIRP : |BROYD|= 0.909D-05 |PRATT|= 0.126D-02 ANGLE= 60.3 DEGREES :DIRB : |BROYD|= 0.381D-04 |PRATT|= 0.820D-02 ANGLE= 69.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4163658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126380 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93342207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.525 -66.525 0.129 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.129 0.000 -66.525 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.129000000 0.000000000 -66.525000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92950 *10**21 V / m**2 V20 TOT/SRF= 0.80497 -0.02746 V22 TOT/SRF= -0.24167 -0.00075 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70642 0.00000 0.00000 -0.70642 0.00000 0.00000 0.00000 -0.22308 0.00000 0.00000 -0.22308 0.00000 0.00000 0.00000 0.92950 0.00000 0.00000 0.92950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52000 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94231 *10**21 V / m**2 V20 TOT/SRF= 0.81607 -0.02765 V22 TOT/SRF= -0.30932 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78048 0.00000 0.00000 -0.78048 0.00000 0.00000 0.00000 -0.16183 0.00000 0.00000 -0.16183 0.00000 0.00000 0.00000 0.94231 0.00000 0.00000 0.94231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65652 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41793 *10**21 V / m**2 V20 TOT/SRF= -0.13163 0.00172 V22 TOT/SRF= -0.34192 -0.00614 V22M TOT/SRF= -0.00393 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26592 -0.00393 0.00000 -0.26594 0.00000 0.00000 -0.00393 0.41791 0.00000 0.00000 0.41793 0.00000 0.00000 0.00000 -0.15199 0.00000 0.00000 -0.15199 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0057 0.0000 0.0057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27266 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87185 *10**21 V / m**2 V20 TOT/SRF= 3.83464 0.02140 V22 TOT/SRF= -6.65792 -0.03686 V22M TOT/SRF= -0.00103 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87185 -0.00103 0.00000 -8.87185 0.00000 0.00000 -0.00103 4.44399 0.00000 0.00000 4.44399 0.00000 0.00000 0.00000 4.42786 0.00000 0.00000 4.42786 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.057 -458.055 1.413 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748915E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439535E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139799E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139799E-04 :DEN : DENSITY INTEGRALS = -24452.51576749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41286 -0.60336 -0.80950 v5,v5c,v5x -1.41286 -0.60336 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850034 -3.3840042 -3.3833272 -3.3826975 -3.3792559 :EIG00006: -3.3783374 -3.3774146 -3.3769307 -3.3741596 -3.3735866 :EIG00011: -3.3730451 -3.3724973 -2.0352797 -2.0352291 -2.0350880 :EIG00016: -2.0350626 -2.0350560 -2.0350111 -2.0349478 -2.0349445 :EIG00021: -2.0349348 -2.0349284 -2.0347111 -2.0347085 -2.0342112 :EIG00026: -2.0341954 -2.0341202 -2.0339858 -2.0339557 -2.0338985 :EIG00031: -2.0338261 -2.0338123 -1.4883186 -1.4787681 -0.4311400 :EIG00036: -0.4305878 -0.4255617 -0.3860072 -0.3803756 -0.3803728 :EIG00041: -0.3411334 -0.2410871 -0.2237351 -0.2038337 0.1551197 :EIG00046: 0.1714786 0.1816962 0.2740846 0.2860684 0.2871887 :EIG00051: 0.2955399 0.2989109 0.3249205 0.3384371 0.3544334 :EIG00056: 0.3546466 0.3699970 0.3707979 0.3831291 0.3876855 :EIG00061: 0.4286073 0.4314224 0.4335033 0.4400791 0.4522635 :EIG00066: 0.4539454 0.4716274 0.4728700 0.4917286 0.4926080 :EIG00071: 0.5136642 0.5354264 0.5450270 0.5880784 0.6938325 :EIG00076: 0.6999382 0.7007253 0.7538183 0.7666255 0.8229022 :EIG00081: 0.8279113 0.8536501 0.8789188 0.9340384 0.9342464 :EIG00086: 0.9369818 0.9402352 0.9515569 0.9724453 0.9804489 :EIG00091: 1.0272688 1.0994888 1.0995749 1.1025307 1.1051225 :EIG00096: 1.1240957 1.1334926 1.1537706 1.1545443 1.1563953 :EIG00101: 1.1598055 1.1621093 1.1621304 1.1741834 1.1778960 :EIG00106: 1.1808568 1.1889133 1.2080498 1.2082675 1.2377962 :EIG00111: 1.2603313 1.2725948 1.3127895 1.3775225 1.3775264 :EIG00116: 1.4449650 1.4464555 1.4821045 1.5003583 1.5058690 :EIG00121: 1.5096490 1.5306752 1.5423894 1.5607690 1.5610248 :EIG00126: 1.5631300 1.6003352 1.6138925 1.6339824 1.6396288 :EIG00131: 1.7236941 1.7308114 1.7604466 1.7960110 1.8690774 :EIG00136: 1.8800590 1.9236408 1.9354712 1.9369919 1.9979554 :EIG00141: 1.9980736 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386515 0.416846 2.00000000 :BAN00061: 61 0.399286 0.431640 2.00000000 :BAN00062: 62 0.413834 0.434708 2.00000000 :BAN00063: 63 0.415767 0.448446 2.00000000 :BAN00064: 64 0.416941 0.453631 2.00000000 :BAN00065: 65 0.424817 0.469034 2.00000000 :BAN00066: 66 0.426279 0.471634 2.00000000 :BAN00067: 67 0.436259 0.479155 2.00000000 :BAN00068: 68 0.436999 0.495238 1.93427787 :BAN00069: 69 0.477530 0.569461 0.06383864 :BAN00070: 70 0.482940 0.574330 0.00188348 :BAN00071: 71 0.507675 0.598442 0.00000000 :BAN00072: 72 0.513647 0.604656 0.00000000 :BAN00073: 73 0.534956 0.631662 0.00000000 :BAN00074: 74 0.545064 0.633989 0.00000000 :BAN00075: 75 0.584630 0.693832 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3503 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0444 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2744 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11455 0.47341 0.64114 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9547 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66095 -0.78968 1.45063 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814075 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5308 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24670 2.60377 0.39697 -0.15027 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1907 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76818 -0.80563 4.36280 4.40538 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953320431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139139240 Ry :2S 001: 2S -59.079470887 Ry :2PP001: 2P* -50.880711702 Ry :2P 001: 2P -49.965573256 Ry :3S 001: 3S -5.843653630 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138258768 Ry :2S 002: 2S -59.078339058 Ry :2PP002: 2P* -50.879609376 Ry :2P 002: 2P -49.964468504 Ry :3S 002: 3S -5.842635521 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.528 391.526 -1.288 0.000 :1S 003: 1S -858.597028579 Ry :2S 003: 2S -108.076637283 Ry :2PP003: 2P* -96.557132518 Ry :2P 003: 2P -93.875365741 Ry :3S 003: 3S -12.950607501 Ry :3PP003: 3P* -9.080196562 Ry :3P 003: 3P -8.710201280 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446325436 Ry :2S 004: 2S -430.952496870 Ry :2PP004: 2P* -406.070441943 Ry :2P 004: 2P -378.049211758 Ry :3S 004: 3S -90.137351860 Ry :3PP004: 3P* -79.674909624 Ry :3P 004: 3P -74.261444310 Ry :3DD004: 3D* -55.838308084 Ry :3D 004: 3D -54.683012111 Ry :4S 004: 4S -16.849767778 Ry :4PP004: 4P* -13.046267358 Ry :4P 004: 4P -11.908786168 Ry :4DD004: 4D* -5.687498209 Ry :4D 004: 4D -5.494400261 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106961 0.000000 14798.377601 14804.484562 :RTO002: 2 6.104284 0.000000 14798.375483 14804.479767 :RTO003: 3 40.480909 0.000000 34820.809612 34861.290521 :RTO004: 4 272.521275 0.000000 320142.193383 320414.714658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4284025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542254 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128786 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02562 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4163658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002311 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000642 :DIS : CHARGE DISTANCE ( 0.0068907 for atom 1 spin 1) 0.0015605 :BIG check (qbig,qrms,qtot) 0.230D-02 0.218D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57892 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.326D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.422D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Bounds 0.100D+00 0.200D+00 0.519D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.223 RED 1.000 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.193D-02 :DIRP : |BROYD|= 0.622D-04 |PRATT|= 0.136D-02 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.822D-02 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4163392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547863 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126401 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93342073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.529 -66.529 0.125 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.125 0.000 -66.529 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.125000000 0.000000000 -66.529000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51324E+00 :EFG001: EFG = 0.92948 *10**21 V / m**2 V20 TOT/SRF= 0.80496 -0.02746 V22 TOT/SRF= -0.24178 -0.00076 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70652 0.00000 0.00000 -0.70652 0.00000 0.00000 0.00000 -0.22296 0.00000 0.00000 -0.22296 0.00000 0.00000 0.00000 0.92948 0.00000 0.00000 0.92948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52024 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51330E+00 :EFG002: EFG = 0.94232 *10**21 V / m**2 V20 TOT/SRF= 0.81607 -0.02765 V22 TOT/SRF= -0.30998 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78114 0.00000 0.00000 -0.78114 0.00000 0.00000 0.00000 -0.16118 0.00000 0.00000 -0.16118 0.00000 0.00000 0.00000 0.94232 0.00000 0.00000 0.94232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.65791 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29421E+00 :EFG003: EFG = 0.41792 *10**21 V / m**2 V20 TOT/SRF= -0.13147 0.00172 V22 TOT/SRF= -0.34200 -0.00614 V22M TOT/SRF= -0.00388 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26609 -0.00388 0.00000 -0.26612 0.00000 0.00000 -0.00388 0.41790 0.00000 0.00000 0.41792 0.00000 0.00000 0.00000 -0.15181 0.00000 0.00000 -0.15181 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0057 0.0000 0.0057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.27351 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17365E+00 :EFG004: EFG = -8.87177 *10**21 V / m**2 V20 TOT/SRF= 3.83463 0.02140 V22 TOT/SRF= -6.65785 -0.03686 V22M TOT/SRF= -0.00110 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87177 -0.00110 0.00000 -8.87177 0.00000 0.00000 -0.00110 4.44393 0.00000 0.00000 4.44393 0.00000 0.00000 0.00000 4.42784 0.00000 0.00000 4.42784 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.087 -458.085 1.436 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748952E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439545E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139787E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2139787E-04 :DEN : DENSITY INTEGRALS = -24452.51541358 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35715 -0.35715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13525 -0.35715 -0.77810 v5,v5c,v5x -1.13525 -0.35715 -0.77810 :VZERY:v0,v0c,v0x -1.41286 -0.60336 -0.80950 v5,v5c,v5x -1.41286 -0.60336 -0.80950 :VZERX:v0,v0c,v0x -0.46413 0.19267 -0.65681 v5,v5c,v5x -0.46413 0.19267 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3850032 -3.3840054 -3.3833255 -3.3826958 -3.3792557 :EIG00006: -3.3783386 -3.3774129 -3.3769290 -3.3741589 -3.3735859 :EIG00011: -3.3730449 -3.3724971 -2.0352810 -2.0352305 -2.0350893 :EIG00016: -2.0350639 -2.0350573 -2.0350124 -2.0349491 -2.0349458 :EIG00021: -2.0349361 -2.0349297 -2.0347125 -2.0347098 -2.0342125 :EIG00026: -2.0341967 -2.0341215 -2.0339872 -2.0339570 -2.0338998 :EIG00031: -2.0338274 -2.0338136 -1.4883195 -1.4787690 -0.4311407 :EIG00036: -0.4305885 -0.4255625 -0.3860081 -0.3803763 -0.3803735 :EIG00041: -0.3411347 -0.2410883 -0.2237364 -0.2038350 0.1551185 :EIG00046: 0.1714777 0.1816954 0.2740840 0.2860674 0.2871888 :EIG00051: 0.2955390 0.2989101 0.3249205 0.3384363 0.3544325 :EIG00056: 0.3546460 0.3699970 0.3707972 0.3831294 0.3876847 :EIG00061: 0.4286070 0.4314214 0.4335031 0.4400789 0.4522630 :EIG00066: 0.4539464 0.4716275 0.4728696 0.4917280 0.4926082 :EIG00071: 0.5136646 0.5354271 0.5450265 0.5880778 0.6938317 :EIG00076: 0.6999374 0.7007252 0.7538172 0.7666252 0.8229015 :EIG00081: 0.8279105 0.8536492 0.8789180 0.9340374 0.9342457 :EIG00086: 0.9369809 0.9402346 0.9515564 0.9724445 0.9804479 :EIG00091: 1.0272679 1.0994878 1.0995739 1.1025302 1.1051216 :EIG00096: 1.1240946 1.1334914 1.1537695 1.1545431 1.1563941 :EIG00101: 1.1598043 1.1621081 1.1621291 1.1741828 1.1778947 :EIG00106: 1.1808555 1.1889120 1.2080486 1.2082667 1.2377950 :EIG00111: 1.2603306 1.2725938 1.3127887 1.3775213 1.3775251 :EIG00116: 1.4449639 1.4464543 1.4821035 1.5003575 1.5058678 :EIG00121: 1.5096477 1.5306740 1.5423881 1.5607678 1.5610238 :EIG00126: 1.5631291 1.6003343 1.6138913 1.6339812 1.6396276 :EIG00131: 1.7236931 1.7308104 1.7604456 1.7960098 1.8690762 :EIG00136: 1.8800579 1.9236395 1.9354700 1.9369912 1.9979542 :EIG00141: 1.9980725 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386514 0.416846 2.00000000 :BAN00061: 61 0.399286 0.431640 2.00000000 :BAN00062: 62 0.413834 0.434708 2.00000000 :BAN00063: 63 0.415767 0.448446 2.00000000 :BAN00064: 64 0.416941 0.453632 2.00000000 :BAN00065: 65 0.424817 0.469034 2.00000000 :BAN00066: 66 0.426279 0.471634 2.00000000 :BAN00067: 67 0.436259 0.479155 2.00000000 :BAN00068: 68 0.436999 0.495238 1.93427824 :BAN00069: 69 0.477530 0.569460 0.06383868 :BAN00070: 70 0.482940 0.574330 0.00188308 :BAN00071: 71 0.507675 0.598441 0.00000000 :BAN00072: 72 0.513647 0.604655 0.00000000 :BAN00073: 73 0.534955 0.631662 0.00000000 :BAN00074: 74 0.545065 0.633988 0.00000000 :BAN00075: 75 0.584630 0.693832 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48362 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4312 5.3502 0.0264 2.1518 2.1558 2.1237 1.1439 1.0678 1.0444 1.1097 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2987 6.0620 -3.3405 0.0758 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3692 0.2880 5.2744 0.4237 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -1.11429 0.47315 0.64114 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4270 7.0303 0.0264 2.1551 2.1507 2.1212 1.4302 1.2767 1.5040 1.3911 1.4283 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3650 0.2886 6.9547 0.4004 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.66053 -0.79011 1.45064 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0172 0.0103 0.5298 0.5287 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2595 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2853 1.5719 0.2895 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24673 2.60376 0.39701 -0.15028 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060662 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2058 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3982 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1907 0.2846 0.2005 0.3436 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76813 -0.80561 4.36278 4.40535 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953402493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139138941 Ry :2S 001: 2S -59.079469815 Ry :2PP001: 2P* -50.880710731 Ry :2P 001: 2P -49.965572276 Ry :3S 001: 3S -5.843652585 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138255289 Ry :2S 002: 2S -59.078336877 Ry :2PP002: 2P* -50.879607002 Ry :2P 002: 2P -49.964466146 Ry :3S 002: 3S -5.842635316 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.546 391.544 -1.301 0.000 :1S 003: 1S -858.597029600 Ry :2S 003: 2S -108.076638464 Ry :2PP003: 2P* -96.557133669 Ry :2P 003: 2P -93.875366897 Ry :3S 003: 3S -12.950608836 Ry :3PP003: 3P* -9.080197892 Ry :3P 003: 3P -8.710202610 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446329746 Ry :2S 004: 2S -430.952500676 Ry :2PP004: 2P* -406.070445852 Ry :2P 004: 2P -378.049215632 Ry :3S 004: 3S -90.137354818 Ry :3PP004: 3P* -79.674912626 Ry :3P 004: 3P -74.261447269 Ry :3DD004: 3D* -55.838311157 Ry :3D 004: 3D -54.683015169 Ry :4S 004: 4S -16.849769741 Ry :4PP004: 4P* -13.046269282 Ry :4P 004: 4P -11.908788040 Ry :4DD004: 4D* -5.687499969 Ry :4D 004: 4D -5.494402005 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106963 0.000000 14798.377600 14804.484563 :RTO002: 2 6.104287 0.000000 14798.375435 14804.479721 :RTO003: 3 40.480919 0.000000 34820.809609 34861.290527 :RTO004: 4 272.521319 0.000000 320142.193539 320414.714857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4284220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128818 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02562 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4163392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547863 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8126401 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002318 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000643 :DIS : CHARGE DISTANCE ( 0.0068723 for atom 1 spin 1) 0.0015572 :BIG check (qbig,qrms,qtot) 0.229D-02 0.218D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57885 DISTAN 0.400D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.325D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.501D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Bounds 0.100D+00 0.200D+00 0.354D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.008 RED 0.997 PRED 0.002 NEXT 0.283 :INFO : DMIXM and Projections 0.100D+00 0.283D+00 :DIRP : |BROYD|= 0.163D-01 |PRATT|= 0.161D-02 ANGLE= 21.4 DEGREES :DIRB : |BROYD|= 0.335D-01 |PRATT|= 0.827D-02 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4079358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556684 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134132 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93341701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.541 -66.541 0.135 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.135 0.000 -66.541 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.135000000 0.000000000 -66.541000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51282E+00 :EFG001: EFG = 0.89881 *10**21 V / m**2 V20 TOT/SRF= 0.77839 -0.02775 V22 TOT/SRF= -0.34417 -0.00144 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79358 0.00000 0.00000 -0.79358 0.00000 0.00000 0.00000 -0.10523 0.00000 0.00000 -0.10523 0.00000 0.00000 0.00000 0.89881 0.00000 0.00000 0.89881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76584 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51295E+00 :EFG002: EFG = 0.90889 *10**21 V / m**2 V20 TOT/SRF= 0.78712 -0.02778 V22 TOT/SRF= -0.39202 -0.00139 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84646 0.00000 0.00000 -0.84646 0.00000 0.00000 0.00000 -0.06243 0.00000 0.00000 -0.06243 0.00000 0.00000 0.00000 0.90889 0.00000 0.00000 0.90889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.86263 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29399E+00 :EFG003: EFG = 0.41768 *10**21 V / m**2 V20 TOT/SRF= -0.08062 0.00159 V22 TOT/SRF= -0.37109 -0.00620 V22M TOT/SRF= 0.00629 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32454 0.00629 0.00000 -0.32459 0.00000 0.00000 0.00629 0.41763 0.00000 0.00000 0.41768 0.00000 0.00000 0.00000 -0.09309 0.00000 0.00000 -0.09309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0085 0.0000 -0.0085 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.55425 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17351E+00 :EFG004: EFG = -8.84321 *10**21 V / m**2 V20 TOT/SRF= 3.82390 0.02136 V22 TOT/SRF= -6.63544 -0.03665 V22M TOT/SRF= -0.02359 0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84317 -0.02359 0.00000 -8.84321 0.00000 0.00000 -0.02359 4.42771 0.00000 0.00000 4.42775 0.00000 0.00000 0.00000 4.41546 0.00000 0.00000 4.41546 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0018 0.0000 0.0018 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 466.869 -466.867 1.284 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2762120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2762120E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3444860E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3444860E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143585E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143585E-04 :DEN : DENSITY INTEGRALS = -24452.48636986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35702 -0.35702 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13487 -0.35702 -0.77785 v5,v5c,v5x -1.13487 -0.35702 -0.77785 :VZERY:v0,v0c,v0x -1.41259 -0.60321 -0.80937 v5,v5c,v5x -1.41259 -0.60321 -0.80937 :VZERX:v0,v0c,v0x -0.46411 0.19261 -0.65672 v5,v5c,v5x -0.46411 0.19261 -0.65672 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849490 -3.3839807 -3.3827182 -3.3820868 -3.3791970 :EIG00006: -3.3783132 -3.3768766 -3.3763933 -3.3737365 -3.3731612 :EIG00011: -3.3727579 -3.3722116 -2.0354109 -2.0353615 -2.0352190 :EIG00016: -2.0351937 -2.0351871 -2.0351504 -2.0350868 -2.0350772 :EIG00021: -2.0350670 -2.0350608 -2.0348504 -2.0348478 -2.0343498 :EIG00026: -2.0343330 -2.0342564 -2.0341225 -2.0340904 -2.0340308 :EIG00031: -2.0339594 -2.0339466 -1.4884699 -1.4789199 -0.4312802 :EIG00036: -0.4307124 -0.4257445 -0.3861942 -0.3805164 -0.3804964 :EIG00041: -0.3413466 -0.2412627 -0.2239222 -0.2040217 0.1549236 :EIG00046: 0.1713610 0.1815874 0.2740275 0.2859783 0.2873789 :EIG00051: 0.2954200 0.2987896 0.3250592 0.3383464 0.3543393 :EIG00056: 0.3546226 0.3701472 0.3707920 0.3833723 0.3876359 :EIG00061: 0.4287087 0.4312773 0.4336446 0.4401495 0.4523139 :EIG00066: 0.4544233 0.4717861 0.4728683 0.4917082 0.4928286 :EIG00071: 0.5139351 0.5357610 0.5450891 0.5879318 0.6937371 :EIG00076: 0.6998738 0.7008378 0.7535927 0.7666081 0.8227651 :EIG00081: 0.8277571 0.8535353 0.8787820 0.9338244 0.9340856 :EIG00086: 0.9368130 0.9401344 0.9514417 0.9722848 0.9802739 :EIG00091: 1.0271051 1.0993317 1.0994301 1.1024065 1.1049580 :EIG00096: 1.1239313 1.1333011 1.1535983 1.1543624 1.1562051 :EIG00101: 1.1596136 1.1618977 1.1619186 1.1740518 1.1776866 :EIG00106: 1.1806581 1.1887198 1.2078546 1.2081374 1.2376030 :EIG00111: 1.2602160 1.2724265 1.3126500 1.3773010 1.3773050 :EIG00116: 1.4447993 1.4462336 1.4819148 1.5002203 1.5056338 :EIG00121: 1.5093911 1.5304901 1.5421527 1.5605687 1.5608751 :EIG00126: 1.5630001 1.6001949 1.6136966 1.6337773 1.6394053 :EIG00131: 1.7235056 1.7306507 1.7602616 1.7957622 1.8688170 :EIG00136: 1.8798274 1.9234252 1.9352243 1.9368683 1.9977160 :EIG00141: 1.9978525 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386659 0.417049 2.00000000 :BAN00061: 61 0.399291 0.431795 2.00000000 :BAN00062: 62 0.413982 0.434789 2.00000000 :BAN00063: 63 0.415860 0.448802 2.00000000 :BAN00064: 64 0.417126 0.454108 2.00000000 :BAN00065: 65 0.424968 0.469173 2.00000000 :BAN00066: 66 0.426434 0.471819 2.00000000 :BAN00067: 67 0.436435 0.479303 2.00000000 :BAN00068: 68 0.437097 0.495383 1.93414759 :BAN00069: 69 0.477565 0.569459 0.06407339 :BAN00070: 70 0.483023 0.574314 0.00177901 :BAN00071: 71 0.507655 0.598444 0.00000000 :BAN00072: 72 0.513918 0.604673 0.00000000 :BAN00073: 73 0.535015 0.631680 0.00000000 :BAN00074: 74 0.545383 0.633994 0.00000000 :BAN00075: 75 0.584639 0.693737 0.00000000 Energy to separate low and high energystates: 0.10492 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48373 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.206256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4314 5.3442 0.0264 2.1518 2.1559 2.1237 1.1428 1.0666 1.0438 1.1062 0.9848 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3401 0.0758 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2520 0.3693 0.2880 5.2684 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.97634 0.30868 0.66766 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4273 7.0297 0.0264 2.1552 2.1508 2.1213 1.4301 1.2767 1.5044 1.3899 1.4286 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2989 6.0620 -3.3393 0.0757 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2542 0.3653 0.2886 6.9540 0.4005 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.62942 -0.84992 1.47934 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814820 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.590110.0173 0.0103 0.5301 0.5289 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2597 0.0175 -0.3869 9.9596 -2.0346 0.0004 -1.5527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5725 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25113 2.60325 0.40648 -0.15534 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061157 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4805 4.7512 -0.3984 0.0053 -0.2763 0.0009 -0.2771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2009 0.3437 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75295 -0.80362 4.35495 4.39800 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953180861 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139248581 Ry :2S 001: 2S -59.079225604 Ry :2PP001: 2P* -50.880516113 Ry :2P 001: 2P -49.965373281 Ry :3S 001: 3S -5.843196270 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137600471 Ry :2S 002: 2S -59.077784704 Ry :2PP002: 2P* -50.879036442 Ry :2P 002: 2P -49.963897265 Ry :3S 002: 3S -5.842397094 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 396.947 396.947 -0.517 0.000 :1S 003: 1S -858.597254098 Ry :2S 003: 2S -108.076856324 Ry :2PP003: 2P* -96.557353958 Ry :2P 003: 2P -93.875586824 Ry :3S 003: 3S -12.950741967 Ry :3PP003: 3P* -9.080330561 Ry :3P 003: 3P -8.710333545 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446885878 Ry :2S 004: 2S -430.952989333 Ry :2PP004: 2P* -406.070948293 Ry :2P 004: 2P -378.049713375 Ry :3S 004: 3S -90.137728409 Ry :3PP004: 3P* -79.675292257 Ry :3P 004: 3P -74.261820870 Ry :3DD004: 3D* -55.838700535 Ry :3D 004: 3D -54.683402495 Ry :4S 004: 4S -16.850015465 Ry :4PP004: 4P* -13.046511025 Ry :4P 004: 4P -11.909023962 Ry :4DD004: 4D* -5.687724772 Ry :4D 004: 4D -5.494625001 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107264 0.000000 14798.381625 14804.488889 :RTO002: 2 6.104954 0.000000 14798.367915 14804.472869 :RTO003: 3 40.479964 0.000000 34820.811986 34861.291950 :RTO004: 4 272.527405 0.000000 320142.213222 320414.740627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4365319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0554205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0539384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135715 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0583475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02623 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4079358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556684 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134132 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002424 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005037 :DIS : CHARGE DISTANCE ( 0.0016998 for atom 1 spin 1) 0.0008546 :BIG check (qbig,qrms,qtot) 0.567D-03 0.760D-03 0.855D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56686 DISTAN 0.173D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.113D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.494D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Bounds 0.200D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.941 RED 0.351 PRED 0.283 NEXT 0.937 :INFO : DMIXM and Projections 0.107D+00 0.937D+00 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.732D-03 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.348D-02 |PRATT|= 0.308D-02 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4075542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0555635 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135025 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93209202 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 69.924 -69.920 0.767 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.767 0.000 -69.920 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.767000000 0.000000000 -69.920000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51280E+00 :EFG001: EFG = 0.90422 *10**21 V / m**2 V20 TOT/SRF= 0.78307 -0.02774 V22 TOT/SRF= -0.34882 -0.00147 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80092 0.00000 0.00000 -0.80092 0.00000 0.00000 0.00000 -0.10329 0.00000 0.00000 -0.10329 0.00000 0.00000 0.00000 0.90422 0.00000 0.00000 0.90422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.77153 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51290E+00 :EFG002: EFG = 0.91440 *10**21 V / m**2 V20 TOT/SRF= 0.79189 -0.02772 V22 TOT/SRF= -0.38401 -0.00136 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84121 0.00000 0.00000 -0.84121 0.00000 0.00000 0.00000 -0.07319 0.00000 0.00000 -0.07319 0.00000 0.00000 0.00000 0.91440 0.00000 0.00000 0.91440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.83992 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29398E+00 :EFG003: EFG = 0.41795 *10**21 V / m**2 V20 TOT/SRF= -0.08267 0.00160 V22 TOT/SRF= -0.37015 -0.00622 V22M TOT/SRF= 0.00720 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32242 0.00720 0.00000 -0.32249 0.00000 0.00000 0.00720 0.41788 0.00000 0.00000 0.41795 0.00000 0.00000 0.00000 -0.09546 0.00000 0.00000 -0.09546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0097 0.0000 -0.0097 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.54318 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17352E+00 :EFG004: EFG = -8.83861 *10**21 V / m**2 V20 TOT/SRF= 3.82423 0.02135 V22 TOT/SRF= -6.63065 -0.03662 V22M TOT/SRF= -0.02099 0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83858 -0.02099 0.00000 -8.83861 0.00000 0.00000 -0.02099 4.42273 0.00000 0.00000 4.42277 0.00000 0.00000 0.00000 4.41584 0.00000 0.00000 4.41584 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0016 0.0000 0.0016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00078 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 466.628 -466.627 0.983 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2762256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2762256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443848E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143335E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143335E-04 :DEN : DENSITY INTEGRALS = -24452.49359360 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35701 -0.35701 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60319 -0.60319 :VZERO:v0,v0c,v0x -1.13485 -0.35701 -0.77785 v5,v5c,v5x -1.13485 -0.35701 -0.77785 :VZERY:v0,v0c,v0x -1.41255 -0.60319 -0.80936 v5,v5c,v5x -1.41255 -0.60319 -0.80936 :VZERX:v0,v0c,v0x -0.46411 0.19260 -0.65671 v5,v5c,v5x -0.46411 0.19260 -0.65671 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848743 -3.3841371 -3.3827401 -3.3821082 -3.3791055 :EIG00006: -3.3784867 -3.3769393 -3.3764566 -3.3736681 -3.3730868 :EIG00011: -3.3729612 -3.3724210 -2.0353636 -2.0353140 -2.0351718 :EIG00016: -2.0351464 -2.0351398 -2.0351034 -2.0350396 -2.0350299 :EIG00021: -2.0350195 -2.0350133 -2.0348034 -2.0348008 -2.0343028 :EIG00026: -2.0342860 -2.0342093 -2.0340755 -2.0340429 -2.0339833 :EIG00031: -2.0339119 -2.0338991 -1.4884517 -1.4789015 -0.4312674 :EIG00036: -0.4306975 -0.4257378 -0.3861848 -0.3805021 -0.3804800 :EIG00041: -0.3413534 -0.2412639 -0.2239243 -0.2040214 0.1549029 :EIG00046: 0.1713477 0.1815675 0.2740028 0.2859415 0.2873481 :EIG00051: 0.2954150 0.2987747 0.3250288 0.3383247 0.3543150 :EIG00056: 0.3546009 0.3701087 0.3707511 0.3833228 0.3875888 :EIG00061: 0.4286642 0.4312703 0.4335878 0.4401170 0.4522597 :EIG00066: 0.4543767 0.4717427 0.4728387 0.4916660 0.4927925 :EIG00071: 0.5139037 0.5357163 0.5450539 0.5879314 0.6937268 :EIG00076: 0.6998534 0.7008211 0.7535842 0.7665908 0.8227587 :EIG00081: 0.8277472 0.8535093 0.8787560 0.9338205 0.9340807 :EIG00086: 0.9368139 0.9401279 0.9514493 0.9722820 0.9802529 :EIG00091: 1.0271130 1.0993483 1.0994464 1.1024169 1.1049359 :EIG00096: 1.1239468 1.1333214 1.1536229 1.1543716 1.1562284 :EIG00101: 1.1596328 1.1619142 1.1619350 1.1740544 1.1777108 :EIG00106: 1.1806850 1.1887436 1.2078458 1.2081280 1.2376167 :EIG00111: 1.2602080 1.2724211 1.3126475 1.3773008 1.3773051 :EIG00116: 1.4448005 1.4462251 1.4819062 1.5002024 1.5056279 :EIG00121: 1.5093820 1.5304777 1.5421485 1.5605656 1.5608728 :EIG00126: 1.5629815 1.6001797 1.6136955 1.6337579 1.6393885 :EIG00131: 1.7234975 1.7306420 1.7602469 1.7957453 1.8687997 :EIG00136: 1.8798095 1.9234243 1.9352158 1.9368530 1.9976980 :EIG00141: 1.9978347 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386610 0.417029 2.00000000 :BAN00061: 61 0.399250 0.431738 2.00000000 :BAN00062: 62 0.413781 0.434750 2.00000000 :BAN00063: 63 0.415809 0.448758 2.00000000 :BAN00064: 64 0.417047 0.454061 2.00000000 :BAN00065: 65 0.424918 0.469151 2.00000000 :BAN00066: 66 0.426382 0.471818 2.00000000 :BAN00067: 67 0.436388 0.479258 2.00000000 :BAN00068: 68 0.437007 0.495350 1.93414468 :BAN00069: 69 0.477535 0.569458 0.06408944 :BAN00070: 70 0.482988 0.574294 0.00176588 :BAN00071: 71 0.507617 0.598427 0.00000000 :BAN00072: 72 0.513887 0.604657 0.00000000 :BAN00073: 73 0.534977 0.631655 0.00000000 :BAN00074: 74 0.545341 0.633969 0.00000000 :BAN00075: 75 0.584610 0.693727 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48369 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.202076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4314 5.3400 0.0264 2.1518 2.1559 2.1237 1.1421 1.0660 1.0426 1.1056 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3399 0.0758 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2520 0.3693 0.2880 5.2642 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.96409 0.30822 0.65587 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.887372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3931 6.4273 7.0337 0.0264 2.1552 2.1508 2.1213 1.4310 1.2774 1.5051 1.3909 1.4293 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2989 6.0620 -3.3396 0.0757 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2542 0.3653 0.2886 6.9580 0.4005 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.63689 -0.83263 1.46952 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.590110.0173 0.0103 0.5301 0.5289 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2597 0.0175 -0.3869 9.9596 -2.0346 0.0004 -1.5526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2851 1.5725 0.2895 0.0576 0.3932 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.24854 2.61784 0.40886 -0.16032 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061145 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4805 4.7512 -0.3984 0.0053 -0.2763 0.0009 -0.2771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2845 0.2009 0.3437 0.0233 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.74922 -0.80821 4.35351 4.39571 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.953859984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138944402 Ry :2S 001: 2S -59.078948783 Ry :2PP001: 2P* -50.880233645 Ry :2P 001: 2P -49.965091345 Ry :3S 001: 3S -5.843047164 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138030094 Ry :2S 002: 2S -59.078177166 Ry :2PP002: 2P* -50.879435866 Ry :2P 002: 2P -49.964296047 Ry :3S 002: 3S -5.842647853 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 396.779 396.779 -0.297 0.000 :1S 003: 1S -858.597159435 Ry :2S 003: 2S -108.076775239 Ry :2PP003: 2P* -96.557270447 Ry :2P 003: 2P -93.875503632 Ry :3S 003: 3S -12.950691334 Ry :3PP003: 3P* -9.080280328 Ry :3P 003: 3P -8.710283966 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446796209 Ry :2S 004: 2S -430.952908416 Ry :2PP004: 2P* -406.070865498 Ry :2P 004: 2P -378.049631218 Ry :3S 004: 3S -90.137664358 Ry :3PP004: 3P* -79.675227339 Ry :3P 004: 3P -74.261756831 Ry :3DD004: 3D* -55.838634128 Ry :3D 004: 3D -54.683336391 Ry :4S 004: 4S -16.849971286 Ry :4PP004: 4P* -13.046467613 Ry :4P 004: 4P -11.908981602 Ry :4DD004: 4D* -5.687684664 Ry :4D 004: 4D -5.494585244 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107317 0.000000 14798.378830 14804.486146 :RTO002: 2 6.105453 0.000000 14798.371133 14804.476586 :RTO003: 3 40.479323 0.000000 34820.810934 34861.290257 :RTO004: 4 272.525426 0.000000 320142.210208 320414.735634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4363174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134746 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582823 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02823 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4075542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0555635 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135025 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002322 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004831 :DIS : CHARGE DISTANCE ( 0.0027496 for atom 2 spin 1) 0.0012720 :BIG check (qbig,qrms,qtot) 0.917D-03 0.122D-02 0.127D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56593 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.149D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.499D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Bounds 0.820D-01 0.200D+00 0.210D+00 0.820D-01 :DIRM : MEMORY 8/8 RESCALE 4.988 RED 1.302 PRED 0.937 NEXT 0.477 :INFO : DMIXM and Projections 0.820D-01 0.477D+00 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.506D-03 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.308D-02 ANGLE= 53.8 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4080776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134386 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93225243 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 69.851 -69.848 0.686 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.686 0.000 -69.848 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.686000000 0.000000000 -69.848000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51280E+00 :EFG001: EFG = 0.90396 *10**21 V / m**2 V20 TOT/SRF= 0.78285 -0.02772 V22 TOT/SRF= -0.34249 -0.00147 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79447 0.00000 0.00000 -0.79447 0.00000 0.00000 0.00000 -0.10949 0.00000 0.00000 -0.10949 0.00000 0.00000 0.00000 0.90396 0.00000 0.00000 0.90396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.75776 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51299E+00 :EFG002: EFG = 0.91539 *10**21 V / m**2 V20 TOT/SRF= 0.79275 -0.02770 V22 TOT/SRF= -0.37901 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83671 0.00000 0.00000 -0.83671 0.00000 0.00000 0.00000 -0.07868 0.00000 0.00000 -0.07868 0.00000 0.00000 0.00000 0.91539 0.00000 0.00000 0.91539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.82809 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29400E+00 :EFG003: EFG = 0.41811 *10**21 V / m**2 V20 TOT/SRF= -0.08700 0.00160 V22 TOT/SRF= -0.36782 -0.00621 V22M TOT/SRF= 0.00683 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31758 0.00683 0.00000 -0.31765 0.00000 0.00000 0.00683 0.41805 0.00000 0.00000 0.41811 0.00000 0.00000 0.00000 -0.10046 0.00000 0.00000 -0.10046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0093 0.0000 -0.0093 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.51944 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17351E+00 :EFG004: EFG = -8.83984 *10**21 V / m**2 V20 TOT/SRF= 3.82501 0.02136 V22 TOT/SRF= -6.63144 -0.03664 V22M TOT/SRF= -0.01920 0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83981 -0.01920 0.00000 -8.83984 0.00000 0.00000 -0.01920 4.42307 0.00000 0.00000 4.42310 0.00000 0.00000 0.00000 4.41674 0.00000 0.00000 4.41674 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0014 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 465.695 -465.693 1.470 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2761330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2761330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443409E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143303E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143303E-04 :DEN : DENSITY INTEGRALS = -24452.50197196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35699 -0.77786 v5,v5c,v5x -1.13486 -0.35699 -0.77786 :VZERY:v0,v0c,v0x -1.41258 -0.60321 -0.80937 v5,v5c,v5x -1.41258 -0.60321 -0.80937 :VZERX:v0,v0c,v0x -0.46411 0.19261 -0.65672 v5,v5c,v5x -0.46411 0.19261 -0.65672 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3849189 -3.3839761 -3.3827300 -3.3820985 -3.3791653 :EIG00006: -3.3783103 -3.3768974 -3.3764142 -3.3737334 -3.3731573 :EIG00011: -3.3728072 -3.3722618 -2.0353564 -2.0353064 -2.0351645 :EIG00016: -2.0351391 -2.0351326 -2.0350951 -2.0350309 -2.0350226 :EIG00021: -2.0350119 -2.0350057 -2.0347951 -2.0347925 -2.0342946 :EIG00026: -2.0342780 -2.0342016 -2.0340676 -2.0340351 -2.0339759 :EIG00031: -2.0339043 -2.0338913 -1.4884533 -1.4789030 -0.4312701 :EIG00036: -0.4307011 -0.4257333 -0.3861817 -0.3805050 -0.3804838 :EIG00041: -0.3413313 -0.2412470 -0.2239050 -0.2040042 0.1549319 :EIG00046: 0.1713647 0.1815949 0.2740348 0.2859810 0.2873719 :EIG00051: 0.2954257 0.2987949 0.3250681 0.3383538 0.3543449 :EIG00056: 0.3546262 0.3701388 0.3707982 0.3833544 0.3876352 :EIG00061: 0.4286964 0.4312862 0.4336300 0.4401516 0.4523101 :EIG00066: 0.4544039 0.4717879 0.4728710 0.4917072 0.4928193 :EIG00071: 0.5139429 0.5357471 0.5451028 0.5879326 0.6937436 :EIG00076: 0.6998779 0.7008359 0.7536023 0.7666069 0.8227686 :EIG00081: 0.8277646 0.8535350 0.8787891 0.9338342 0.9340915 :EIG00086: 0.9368211 0.9401363 0.9514458 0.9722924 0.9802814 :EIG00091: 1.0271147 1.0993499 1.0994473 1.1024133 1.1049558 :EIG00096: 1.1239513 1.1333238 1.1536227 1.1543821 1.1562298 :EIG00101: 1.1596360 1.1619216 1.1619424 1.1740572 1.1777137 :EIG00106: 1.1806864 1.1887463 1.2078649 1.2081432 1.2376235 :EIG00111: 1.2602159 1.2724368 1.3126547 1.3773183 1.3773221 :EIG00116: 1.4448127 1.4462472 1.4819233 1.5002204 1.5056464 :EIG00121: 1.5094047 1.5304984 1.5421670 1.5605812 1.5608857 :EIG00126: 1.5630095 1.6001979 1.6137097 1.6337848 1.6394174 :EIG00131: 1.7235120 1.7306581 1.7602669 1.7957702 1.8688231 :EIG00136: 1.8798324 1.9234415 1.9352341 1.9368667 1.9977227 :EIG00141: 1.9978584 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386641 0.417037 2.00000000 :BAN00061: 61 0.399290 0.431780 2.00000000 :BAN00062: 62 0.413943 0.434780 2.00000000 :BAN00063: 63 0.415858 0.448788 2.00000000 :BAN00064: 64 0.417121 0.454088 2.00000000 :BAN00065: 65 0.424957 0.469177 2.00000000 :BAN00066: 66 0.426422 0.471825 2.00000000 :BAN00067: 67 0.436425 0.479300 2.00000000 :BAN00068: 68 0.437079 0.495377 1.93419464 :BAN00069: 69 0.477567 0.569460 0.06402704 :BAN00070: 70 0.483023 0.574312 0.00177832 :BAN00071: 71 0.507655 0.598447 0.00000000 :BAN00072: 72 0.513925 0.604674 0.00000000 :BAN00073: 73 0.535027 0.631681 0.00000000 :BAN00074: 74 0.545372 0.633996 0.00000000 :BAN00075: 75 0.584646 0.693744 0.00000000 Energy to separate low and high energystates: 0.10493 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48373 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.205868 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4314 5.3438 0.0264 2.1518 2.1559 2.1237 1.1428 1.0665 1.0436 1.1062 0.9847 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2520 0.3693 0.2880 5.2680 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.97572 0.31543 0.66029 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.883758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4272 7.0302 0.0264 2.1552 2.1508 2.1213 1.4303 1.2767 1.5044 1.3902 1.4286 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2989 6.0620 -3.3394 0.0757 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2542 0.3652 0.2886 6.9546 0.4005 0.0202 0.3280 VXX VYY VZZ UP TO R :VZZ002: -0.63460 -0.83753 1.47214 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814762 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.590010.0173 0.0103 0.5301 0.5289 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2597 0.0175 -0.3869 9.9596 -2.0346 0.0004 -1.5526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5725 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25096 2.60578 0.40647 -0.15551 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061145 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4805 4.7512 -0.3984 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2009 0.3437 0.0233 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75257 -0.80423 4.35530 4.39727 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.950829615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.139062066 Ry :2S 001: 2S -59.079086584 Ry :2PP001: 2P* -50.880368980 Ry :2P 001: 2P -49.965226892 Ry :3S 001: 3S -5.843171620 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137750126 Ry :2S 002: 2S -59.077901655 Ry :2PP002: 2P* -50.879158835 Ry :2P 002: 2P -49.964019169 Ry :3S 002: 3S -5.842436618 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 396.226 396.225 -0.595 0.000 :1S 003: 1S -858.597148979 Ry :2S 003: 2S -108.076764336 Ry :2PP003: 2P* -96.557259562 Ry :2P 003: 2P -93.875492748 Ry :3S 003: 3S -12.950683834 Ry :3PP003: 3P* -9.080272839 Ry :3P 003: 3P -8.710276546 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446760610 Ry :2S 004: 2S -430.952878973 Ry :2PP004: 2P* -406.070834790 Ry :2P 004: 2P -378.049600940 Ry :3S 004: 3S -90.137645556 Ry :3PP004: 3P* -79.675207981 Ry :3P 004: 3P -74.261738028 Ry :3DD004: 3D* -55.838613865 Ry :3D 004: 3D -54.683316317 Ry :4S 004: 4S -16.849964302 Ry :4PP004: 4P* -13.046461003 Ry :4P 004: 4P -11.908975535 Ry :4DD004: 4D* -5.687679630 Ry :4D 004: 4D -5.494580378 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107565 0.000000 14798.379221 14804.486786 :RTO002: 2 6.104804 0.000000 14798.369692 14804.474496 :RTO003: 3 40.479413 0.000000 34820.810845 34861.290258 :RTO004: 4 272.525968 0.000000 320142.208388 320414.734356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4364717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135065 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0583295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02639 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4080776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134386 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001820 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004203 :DIS : CHARGE DISTANCE ( 0.0013012 for atom 1 spin 1) 0.0006087 :BIG check (qbig,qrms,qtot) 0.434D-03 0.534D-03 0.609D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56656 DISTAN 0.145D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.803D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.486D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Bounds 0.148D+00 0.200D+00 0.304D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 4.864 RED 0.553 PRED 0.477 NEXT 0.329 :INFO : DMIXM and Projections 0.148D+00 0.329D+00 :DIRP : |BROYD|= 0.293D-02 |PRATT|= 0.840D-03 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.928D-02 |PRATT|= 0.308D-02 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4086606 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0555501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135164 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0583250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93215223 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 69.474 -69.468 0.875 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.875 0.000 -69.468 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.875000000 0.000000000 -69.468000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51270E+00 :EFG001: EFG = 0.91939 *10**21 V / m**2 V20 TOT/SRF= 0.79622 -0.02762 V22 TOT/SRF= -0.33924 -0.00160 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79894 0.00000 0.00000 -0.79894 0.00000 0.00000 0.00000 -0.12046 0.00000 0.00000 -0.12046 0.00000 0.00000 0.00000 0.91939 0.00000 0.00000 0.91939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73797 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51312E+00 :EFG002: EFG = 0.93584 *10**21 V / m**2 V20 TOT/SRF= 0.81046 -0.02741 V22 TOT/SRF= -0.33196 -0.00107 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79988 0.00000 0.00000 -0.79988 0.00000 0.00000 0.00000 -0.13596 0.00000 0.00000 -0.13596 0.00000 0.00000 0.00000 0.93584 0.00000 0.00000 0.93584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70943 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29403E+00 :EFG003: EFG = 0.41987 *10**21 V / m**2 V20 TOT/SRF= -0.11349 0.00161 V22 TOT/SRF= -0.35422 -0.00625 V22M TOT/SRF= 0.00980 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.28870 0.00980 0.00000 -0.28883 0.00000 0.00000 0.00980 0.41974 0.00000 0.00000 0.41987 0.00000 0.00000 0.00000 -0.13104 0.00000 0.00000 -0.13104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0138 0.0000 -0.0138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.37580 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17352E+00 :EFG004: EFG = -8.82440 *10**21 V / m**2 V20 TOT/SRF= 3.82915 0.02137 V22 TOT/SRF= -6.61364 -0.03663 V22M TOT/SRF= -0.00089 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82440 -0.00089 0.00000 -8.82440 0.00000 0.00000 -0.00089 4.40288 0.00000 0.00000 4.40288 0.00000 0.00000 0.00000 4.42152 0.00000 0.00000 4.42152 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.524 -461.521 1.510 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2758219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437332E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142344E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142344E-04 :DEN : DENSITY INTEGRALS = -24452.55976862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35692 -0.35692 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60318 -0.60318 :VZERO:v0,v0c,v0x -1.13482 -0.35692 -0.77789 v5,v5c,v5x -1.13482 -0.35692 -0.77789 :VZERY:v0,v0c,v0x -1.41257 -0.60318 -0.80939 v5,v5c,v5x -1.41257 -0.60318 -0.80939 :VZERX:v0,v0c,v0x -0.46411 0.19261 -0.65672 v5,v5c,v5x -0.46411 0.19261 -0.65672 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848077 -3.3839259 -3.3827500 -3.3821182 -3.3790496 :EIG00006: -3.3782645 -3.3769397 -3.3764569 -3.3737088 -3.3731294 :EIG00011: -3.3729329 -3.3723908 -2.0351856 -2.0351329 -2.0349938 :EIG00016: -2.0349684 -2.0349618 -2.0349205 -2.0348579 -2.0348475 :EIG00021: -2.0348384 -2.0348321 -2.0346204 -2.0346178 -2.0341205 :EIG00026: -2.0341048 -2.0340294 -2.0338952 -2.0338607 -2.0338034 :EIG00031: -2.0337309 -2.0337172 -1.4883784 -1.4788269 -0.4312197 :EIG00036: -0.4306460 -0.4256834 -0.3861248 -0.3804495 -0.3804234 :EIG00041: -0.3412819 -0.2411960 -0.2238494 -0.2039448 0.1549601 :EIG00046: 0.1713807 0.1816236 0.2740647 0.2859966 0.2873613 :EIG00051: 0.2954476 0.2988158 0.3251148 0.3383825 0.3543686 :EIG00056: 0.3546436 0.3701243 0.3708375 0.3833086 0.3876428 :EIG00061: 0.4286698 0.4313156 0.4335981 0.4401690 0.4523121 :EIG00066: 0.4543629 0.4718079 0.4728882 0.4917148 0.4928036 :EIG00071: 0.5139925 0.5357184 0.5451721 0.5879453 0.6937678 :EIG00076: 0.6998985 0.7008410 0.7536367 0.7666137 0.8227894 :EIG00081: 0.8277992 0.8535414 0.8788182 0.9338751 0.9341195 :EIG00086: 0.9368550 0.9401510 0.9514722 0.9723265 0.9803123 :EIG00091: 1.0271607 1.0994297 1.0995241 1.1024514 1.1049511 :EIG00096: 1.1240372 1.1334204 1.1537274 1.1544661 1.1563352 :EIG00101: 1.1597307 1.1620203 1.1620408 1.1740863 1.1778274 :EIG00106: 1.1808060 1.1888577 1.2079020 1.2081659 1.2377092 :EIG00111: 1.2602193 1.2724740 1.3126764 1.3773863 1.3773895 :EIG00116: 1.4448642 1.4462967 1.4819541 1.5002217 1.5056962 :EIG00121: 1.5094520 1.5305301 1.5422191 1.5606346 1.5609348 :EIG00126: 1.5630465 1.6002098 1.6137671 1.6338100 1.6394579 :EIG00131: 1.7235386 1.7306934 1.7602910 1.7957974 1.8688455 :EIG00136: 1.8798501 1.9235057 1.9352683 1.9368663 1.9977489 :EIG00141: 1.9978828 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386596 0.417013 2.00000000 :BAN00061: 61 0.399297 0.431747 2.00000000 :BAN00062: 62 0.413832 0.434761 2.00000000 :BAN00063: 63 0.415868 0.448761 2.00000000 :BAN00064: 64 0.417126 0.454047 2.00000000 :BAN00065: 65 0.424935 0.469201 2.00000000 :BAN00066: 66 0.426400 0.471857 2.00000000 :BAN00067: 67 0.436407 0.479304 2.00000000 :BAN00068: 68 0.437039 0.495373 1.93435594 :BAN00069: 69 0.477581 0.569473 0.06386960 :BAN00070: 70 0.483036 0.574316 0.00177447 :BAN00071: 71 0.507665 0.598467 0.00000000 :BAN00072: 72 0.513975 0.604688 0.00000000 :BAN00073: 73 0.535092 0.631691 0.00000000 :BAN00074: 74 0.545353 0.634012 0.00000000 :BAN00075: 75 0.584686 0.693768 0.00000000 Energy to separate low and high energystates: 0.10496 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48373 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.204780 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4315 5.3426 0.0264 2.1518 2.1559 2.1237 1.1427 1.0662 1.0430 1.1062 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3694 0.2880 5.2668 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.97163 0.33342 0.63822 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.885147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4272 7.0317 0.0264 2.1552 2.1507 2.1212 1.4307 1.2767 1.5046 1.3908 1.4289 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0620 -3.3395 0.0756 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2542 0.3652 0.2886 6.9560 0.4005 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.65130 -0.79624 1.44754 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814610 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589910.0172 0.0103 0.5300 0.5289 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2597 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5724 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25091 2.61412 0.40699 -0.15608 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061055 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7511 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1908 0.2846 0.2009 0.3437 0.0233 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75316 -0.80669 4.35630 4.39686 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.942040836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138377403 Ry :2S 001: 2S -59.078566122 Ry :2PP001: 2P* -50.879819895 Ry :2P 001: 2P -49.964680447 Ry :3S 001: 3S -5.843073491 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138198511 Ry :2S 002: 2S -59.078237225 Ry :2PP002: 2P* -50.879512777 Ry :2P 002: 2P -49.964371465 Ry :3S 002: 3S -5.842532426 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.641 393.640 -0.503 0.000 :1S 003: 1S -858.596824602 Ry :2S 003: 2S -108.076480728 Ry :2PP003: 2P* -96.556968678 Ry :2P 003: 2P -93.875202833 Ry :3S 003: 3S -12.950500895 Ry :3PP003: 3P* -9.080091194 Ry :3P 003: 3P -8.710097122 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446286938 Ry :2S 004: 2S -430.952459766 Ry :2PP004: 2P* -406.070404135 Ry :2P 004: 2P -378.049174182 Ry :3S 004: 3S -90.137326372 Ry :3PP004: 3P* -79.674883610 Ry :3P 004: 3P -74.261418889 Ry :3DD004: 3D* -55.838280797 Ry :3D 004: 3D -54.682985038 Ry :4S 004: 4S -16.849760962 Ry :4PP004: 4P* -13.046261840 Ry :4P 004: 4P -11.908782206 Ry :4DD004: 4D* -5.687498374 Ry :4D 004: 4D -5.494401026 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108644 0.000000 14798.370439 14804.479083 :RTO002: 2 6.104311 0.000000 14798.375236 14804.479547 :RTO003: 3 40.477706 0.000000 34820.807386 34861.285092 :RTO004: 4 272.520107 0.000000 320142.190743 320414.710850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4365642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133341 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02682 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4086606 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0555501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135164 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0583250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007950 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001890 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001456 :DIS : CHARGE DISTANCE ( 0.0007950 for atom 2 spin 1) 0.0003829 :BIG check (qbig,qrms,qtot) 0.265D-03 0.329D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56616 DISTAN 0.537D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.440D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.487D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Bounds 0.277D+00 0.200D+00 0.252D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.869 RED 0.536 PRED 0.329 NEXT 0.397 :INFO : DMIXM and Projections 0.200D+00 0.397D+00 :DIRP : |BROYD|= 0.875D-03 |PRATT|= 0.419D-03 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.223D-02 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4091602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546904 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134664 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93228100 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.888 -67.881 1.007 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.007 0.000 -67.881 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.007000000 0.000000000 -67.881000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51272E+00 :EFG001: EFG = 0.91735 *10**21 V / m**2 V20 TOT/SRF= 0.79445 -0.02763 V22 TOT/SRF= -0.33869 -0.00157 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79736 0.00000 0.00000 -0.79736 0.00000 0.00000 0.00000 -0.11999 0.00000 0.00000 -0.11999 0.00000 0.00000 0.00000 0.91735 0.00000 0.00000 0.91735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73841 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51313E+00 :EFG002: EFG = 0.93299 *10**21 V / m**2 V20 TOT/SRF= 0.80799 -0.02738 V22 TOT/SRF= -0.32744 -0.00109 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79393 0.00000 0.00000 -0.79393 0.00000 0.00000 0.00000 -0.13905 0.00000 0.00000 -0.13905 0.00000 0.00000 0.00000 0.93299 0.00000 0.00000 0.93299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70192 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29404E+00 :EFG003: EFG = 0.42032 *10**21 V / m**2 V20 TOT/SRF= -0.12096 0.00160 V22 TOT/SRF= -0.35031 -0.00625 V22M TOT/SRF= 0.01091 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.28048 0.01091 0.00000 -0.28065 0.00000 0.00000 0.01091 0.42015 0.00000 0.00000 0.42032 0.00000 0.00000 0.00000 -0.13967 0.00000 0.00000 -0.13967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0156 0.0000 -0.0156 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.33539 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17353E+00 :EFG004: EFG = -8.82187 *10**21 V / m**2 V20 TOT/SRF= 3.83040 0.02138 V22 TOT/SRF= -6.61039 -0.03663 V22M TOT/SRF= 0.00360 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82187 0.00360 0.00000 -8.82187 0.00000 0.00000 0.00360 4.39891 0.00000 0.00000 4.39891 0.00000 0.00000 0.00000 4.42297 0.00000 0.00000 4.42297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00273 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.125 -461.125 0.780 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435861E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142261E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142261E-04 :DEN : DENSITY INTEGRALS = -24452.56147274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35693 -0.35693 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60319 -0.60319 :VZERO:v0,v0c,v0x -1.13483 -0.35693 -0.77791 v5,v5c,v5x -1.13483 -0.35693 -0.77791 :VZERY:v0,v0c,v0x -1.41259 -0.60319 -0.80940 v5,v5c,v5x -1.41259 -0.60319 -0.80940 :VZERX:v0,v0c,v0x -0.46411 0.19261 -0.65672 v5,v5c,v5x -0.46411 0.19261 -0.65672 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847861 -3.3839024 -3.3827402 -3.3821085 -3.3790281 :EIG00006: -3.3782407 -3.3769282 -3.3764454 -3.3736817 -3.3731024 :EIG00011: -3.3729040 -3.3723618 -2.0352039 -2.0351504 -2.0350121 :EIG00016: -2.0349867 -2.0349801 -2.0349369 -2.0348745 -2.0348648 :EIG00021: -2.0348558 -2.0348496 -2.0346369 -2.0346343 -2.0341373 :EIG00026: -2.0341220 -2.0340470 -2.0339126 -2.0338778 -2.0338213 :EIG00031: -2.0337484 -2.0337344 -1.4883679 -1.4788164 -0.4312096 :EIG00036: -0.4306358 -0.4256726 -0.3861133 -0.3804395 -0.3804133 :EIG00041: -0.3412740 -0.2411902 -0.2238433 -0.2039380 0.1549717 :EIG00046: 0.1713907 0.1816359 0.2740753 0.2860121 0.2873755 :EIG00051: 0.2954550 0.2988260 0.3251313 0.3383923 0.3543813 :EIG00056: 0.3546553 0.3701411 0.3708628 0.3833252 0.3876617 :EIG00061: 0.4286893 0.4313223 0.4336214 0.4401810 0.4523331 :EIG00066: 0.4543811 0.4718200 0.4728995 0.4917324 0.4928197 :EIG00071: 0.5140104 0.5357330 0.5451970 0.5879569 0.6937749 :EIG00076: 0.6999103 0.7008523 0.7536472 0.7666268 0.8228009 :EIG00081: 0.8278128 0.8535573 0.8788313 0.9338874 0.9341308 :EIG00086: 0.9368638 0.9401616 0.9514814 0.9723376 0.9803262 :EIG00091: 1.0271720 1.0994406 1.0995350 1.1024615 1.1049638 :EIG00096: 1.1240487 1.1334321 1.1537386 1.1544793 1.1563470 :EIG00101: 1.1597419 1.1620324 1.1620529 1.1740960 1.1778395 :EIG00106: 1.1808184 1.1888696 1.2079122 1.2081750 1.2377206 :EIG00111: 1.2602277 1.2724826 1.3126849 1.3773986 1.3774015 :EIG00116: 1.4448738 1.4463084 1.4819638 1.5002319 1.5057089 :EIG00121: 1.5094631 1.5305412 1.5422299 1.5606477 1.5609482 :EIG00126: 1.5630597 1.6002201 1.6137814 1.6338216 1.6394695 :EIG00131: 1.7235501 1.7307069 1.7603049 1.7958091 1.8688586 :EIG00136: 1.8798619 1.9235181 1.9352784 1.9368779 1.9977629 :EIG00141: 1.9978972 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386613 0.417032 2.00000000 :BAN00061: 61 0.399313 0.431768 2.00000000 :BAN00062: 62 0.413851 0.434779 2.00000000 :BAN00063: 63 0.415887 0.448778 2.00000000 :BAN00064: 64 0.417142 0.454066 2.00000000 :BAN00065: 65 0.424955 0.469213 2.00000000 :BAN00066: 66 0.426421 0.471867 2.00000000 :BAN00067: 67 0.436425 0.479322 2.00000000 :BAN00068: 68 0.437060 0.495387 1.93434803 :BAN00069: 69 0.477593 0.569488 0.06387487 :BAN00070: 70 0.483049 0.574329 0.00177710 :BAN00071: 71 0.507681 0.598480 0.00000000 :BAN00072: 72 0.513993 0.604700 0.00000000 :BAN00073: 73 0.535118 0.631704 0.00000000 :BAN00074: 74 0.545367 0.634025 0.00000000 :BAN00075: 75 0.584707 0.693775 0.00000000 Energy to separate low and high energystates: 0.10497 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48374 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.204742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4315 5.3426 0.0264 2.1518 2.1559 2.1237 1.1427 1.0662 1.0431 1.1062 0.9843 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3399 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3694 0.2880 5.2668 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.97850 0.33398 0.64452 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.885033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4272 7.0316 0.0264 2.1552 2.1507 2.1212 1.4307 1.2767 1.5046 1.3908 1.4288 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3652 0.2886 6.9559 0.4005 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.65255 -0.79732 1.44987 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814650 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.590010.0172 0.0103 0.5300 0.5289 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2597 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5724 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25120 2.61433 0.40671 -0.15551 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061063 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7511 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1908 0.2846 0.2009 0.3437 0.0233 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75318 -0.80755 4.35607 4.39711 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.941315843 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138332194 Ry :2S 001: 2S -59.078525310 Ry :2PP001: 2P* -50.879777935 Ry :2P 001: 2P -49.964638610 Ry :3S 001: 3S -5.843057117 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138153769 Ry :2S 002: 2S -59.078191249 Ry :2PP002: 2P* -50.879466691 Ry :2P 002: 2P -49.964325395 Ry :3S 002: 3S -5.842506459 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.380 393.380 -0.105 0.000 :1S 003: 1S -858.596870691 Ry :2S 003: 2S -108.076519901 Ry :2PP003: 2P* -96.557009313 Ry :2P 003: 2P -93.875243281 Ry :3S 003: 3S -12.950519832 Ry :3PP003: 3P* -9.080109954 Ry :3P 003: 3P -8.710115482 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446266910 Ry :2S 004: 2S -430.952442098 Ry :2PP004: 2P* -406.070386063 Ry :2P 004: 2P -378.049156251 Ry :3S 004: 3S -90.137311482 Ry :3PP004: 3P* -79.674868555 Ry :3P 004: 3P -74.261403997 Ry :3DD004: 3D* -55.838265536 Ry :3D 004: 3D -54.682969829 Ry :4S 004: 4S -16.849749037 Ry :4PP004: 4P* -13.046249947 Ry :4P 004: 4P -11.908770383 Ry :4DD004: 4D* -5.687486684 Ry :4D 004: 4D -5.494389359 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108540 0.000000 14798.370074 14804.478614 :RTO002: 2 6.104372 0.000000 14798.374837 14804.479209 :RTO003: 3 40.478024 0.000000 34820.808007 34861.286031 :RTO004: 4 272.520143 0.000000 320142.190285 320414.710428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4366980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133750 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02686 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4091602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546904 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134664 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006284 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000880 :DIS : CHARGE DISTANCE ( 0.0006284 for atom 2 spin 1) 0.0002956 :BIG check (qbig,qrms,qtot) 0.209D-03 0.272D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56644 DISTAN 0.318D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.363D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.495D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Bounds 0.245D+00 0.200D+00 0.451D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.947 RED 0.818 PRED 0.397 NEXT 0.222 :INFO : DMIXM and Projections 0.200D+00 0.222D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.252D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.182D-02 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4098993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554296 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133984 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93224463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.748 -67.745 0.675 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.675 0.000 -67.745 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.675000000 0.000000000 -67.745000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91616 *10**21 V / m**2 V20 TOT/SRF= 0.79342 -0.02764 V22 TOT/SRF= -0.33846 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79654 0.00000 0.00000 -0.79654 0.00000 0.00000 0.00000 -0.11962 0.00000 0.00000 -0.11962 0.00000 0.00000 0.00000 0.91616 0.00000 0.00000 0.91616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73886 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92939 *10**21 V / m**2 V20 TOT/SRF= 0.80488 -0.02738 V22 TOT/SRF= -0.32272 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78742 0.00000 0.00000 -0.78742 0.00000 0.00000 0.00000 -0.14197 0.00000 0.00000 -0.14197 0.00000 0.00000 0.00000 0.92939 0.00000 0.00000 0.92939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69448 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29405E+00 :EFG003: EFG = 0.42080 *10**21 V / m**2 V20 TOT/SRF= -0.13025 0.00159 V22 TOT/SRF= -0.34538 -0.00624 V22M TOT/SRF= 0.01237 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27018 0.01237 0.00000 -0.27040 0.00000 0.00000 0.01237 0.42058 0.00000 0.00000 0.42080 0.00000 0.00000 0.00000 -0.15039 0.00000 0.00000 -0.15039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0179 0.0000 -0.0179 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.28520 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17355E+00 :EFG004: EFG = -8.81968 *10**21 V / m**2 V20 TOT/SRF= 3.83207 0.02138 V22 TOT/SRF= -6.60722 -0.03663 V22M TOT/SRF= 0.00871 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81967 0.00871 0.00000 -8.81968 0.00000 0.00000 0.00871 4.39478 0.00000 0.00000 4.39478 0.00000 0.00000 0.00000 4.42489 0.00000 0.00000 4.42489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.947 -460.947 0.366 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755611E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755611E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434104E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434104E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142093E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142093E-04 :DEN : DENSITY INTEGRALS = -24452.56135383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35695 -0.35695 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13487 -0.35695 -0.77792 v5,v5c,v5x -1.13487 -0.35695 -0.77792 :VZERY:v0,v0c,v0x -1.41261 -0.60321 -0.80941 v5,v5c,v5x -1.41261 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848058 -3.3838792 -3.3827559 -3.3821243 -3.3790505 :EIG00006: -3.3782149 -3.3769360 -3.3764531 -3.3736959 -3.3731177 :EIG00011: -3.3728717 -3.3723285 -2.0352181 -2.0351636 -2.0350263 :EIG00016: -2.0350009 -2.0349943 -2.0349490 -2.0348866 -2.0348780 :EIG00021: -2.0348691 -2.0348628 -2.0346490 -2.0346464 -2.0341498 :EIG00026: -2.0341348 -2.0340603 -2.0339258 -2.0338906 -2.0338350 :EIG00031: -2.0337618 -2.0337473 -1.4883515 -1.4788001 -0.4311922 :EIG00036: -0.4306187 -0.4256558 -0.3860958 -0.3804224 -0.3803966 :EIG00041: -0.3412634 -0.2411810 -0.2238345 -0.2039284 0.1549829 :EIG00046: 0.1714032 0.1816459 0.2740793 0.2860199 0.2873808 :EIG00051: 0.2954668 0.2988374 0.3251321 0.3383982 0.3543905 :EIG00056: 0.3546631 0.3701480 0.3708763 0.3833296 0.3876696 :EIG00061: 0.4287013 0.4313323 0.4336330 0.4401805 0.4523379 :EIG00066: 0.4543813 0.4718142 0.4729029 0.4917409 0.4928250 :EIG00071: 0.5140082 0.5357323 0.5452067 0.5879774 0.6937833 :EIG00076: 0.6999197 0.7008605 0.7536624 0.7666393 0.8228168 :EIG00081: 0.8278288 0.8535730 0.8788405 0.9339043 0.9341468 :EIG00086: 0.9368788 0.9401772 0.9514987 0.9723537 0.9803392 :EIG00091: 1.0271910 1.0994572 1.0995516 1.1024794 1.1049800 :EIG00096: 1.1240648 1.1334496 1.1537555 1.1544955 1.1563643 :EIG00101: 1.1597586 1.1620488 1.1620694 1.1741120 1.1778567 :EIG00106: 1.1808360 1.1888864 1.2079257 1.2081872 1.2377370 :EIG00111: 1.2602424 1.2724949 1.3126993 1.3774141 1.3774167 :EIG00116: 1.4448881 1.4463227 1.4819774 1.5002457 1.5057257 :EIG00121: 1.5094778 1.5305550 1.5422449 1.5606647 1.5609652 :EIG00126: 1.5630710 1.6002338 1.6138001 1.6338348 1.6394814 :EIG00131: 1.7235667 1.7307241 1.7603221 1.7958236 1.8688757 :EIG00136: 1.8798770 1.9235345 1.9352937 1.9368939 1.9977797 :EIG00141: 1.9979143 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386617 0.417036 2.00000000 :BAN00061: 61 0.399318 0.431777 2.00000000 :BAN00062: 62 0.413880 0.434790 2.00000000 :BAN00063: 63 0.415891 0.448778 2.00000000 :BAN00064: 64 0.417146 0.454066 2.00000000 :BAN00065: 65 0.424961 0.469209 2.00000000 :BAN00066: 66 0.426429 0.471853 2.00000000 :BAN00067: 67 0.436432 0.479324 2.00000000 :BAN00068: 68 0.437077 0.495392 1.93432454 :BAN00069: 69 0.477596 0.569497 0.06389439 :BAN00070: 70 0.483053 0.574341 0.00178108 :BAN00071: 71 0.507690 0.598491 0.00000000 :BAN00072: 72 0.513991 0.604710 0.00000000 :BAN00073: 73 0.535129 0.631712 0.00000000 :BAN00074: 74 0.545366 0.634033 0.00000000 :BAN00075: 75 0.584719 0.693783 0.00000000 Energy to separate low and high energystates: 0.10498 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48375 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.205683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4315 5.3435 0.0264 2.1518 2.1559 2.1237 1.1428 1.0664 1.0434 1.1064 0.9845 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3694 0.2880 5.2677 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.98619 0.33573 0.65046 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.884383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4272 7.0309 0.0264 2.1552 2.1507 2.1212 1.4305 1.2766 1.5045 1.3906 1.4287 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3652 0.2886 6.9553 0.4005 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.65259 -0.80050 1.45310 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814630 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589910.0172 0.0103 0.5300 0.5289 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5724 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25152 2.61221 0.40580 -0.15428 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2062 0.0242 1.6554 1.6433 1.6433 0.0444 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7511 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1908 0.2846 0.2009 0.3437 0.0233 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75401 -0.80752 4.35609 4.39792 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.941180907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138372576 Ry :2S 001: 2S -59.078562750 Ry :2PP001: 2P* -50.879815504 Ry :2P 001: 2P -49.964676189 Ry :3S 001: 3S -5.843094515 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138095604 Ry :2S 002: 2S -59.078131348 Ry :2PP002: 2P* -50.879406710 Ry :2P 002: 2P -49.964265430 Ry :3S 002: 3S -5.842469928 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.241 393.241 0.091 0.000 :1S 003: 1S -858.596910411 Ry :2S 003: 2S -108.076553037 Ry :2PP003: 2P* -96.557043845 Ry :2P 003: 2P -93.875277636 Ry :3S 003: 3S -12.950534474 Ry :3PP003: 3P* -9.080124437 Ry :3P 003: 3P -8.710129603 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446254575 Ry :2S 004: 2S -430.952430627 Ry :2PP004: 2P* -406.070374543 Ry :2P 004: 2P -378.049144753 Ry :3S 004: 3S -90.137299374 Ry :3PP004: 3P* -79.674856450 Ry :3P 004: 3P -74.261391886 Ry :3DD004: 3D* -55.838253535 Ry :3D 004: 3D -54.682957819 Ry :4S 004: 4S -16.849736056 Ry :4PP004: 4P* -13.046236835 Ry :4P 004: 4P -11.908757122 Ry :4DD004: 4D* -5.687473105 Ry :4D 004: 4D -5.494375731 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108528 0.000000 14798.370318 14804.478846 :RTO002: 2 6.104392 0.000000 14798.374370 14804.478762 :RTO003: 3 40.478323 0.000000 34820.808571 34861.286894 :RTO004: 4 272.519985 0.000000 320142.190420 320414.710405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4363344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547959 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553730 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133690 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02657 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4098993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554296 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133984 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000513 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000359 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000392 :DIS : CHARGE DISTANCE ( 0.0002177 for atom 1 spin 1) 0.0000760 :BIG check (qbig,qrms,qtot) 0.726D-04 0.736D-04 0.760D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56679 DISTAN 0.145D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.933D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.488D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Bounds 0.400D+00 0.200D+00 0.263D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.880 RED 0.262 PRED 0.222 NEXT 0.380 :INFO : DMIXM and Projections 0.200D+00 0.380D+00 :DIRP : |BROYD|= 0.311D-03 |PRATT|= 0.113D-03 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 0.912D-03 |PRATT|= 0.478D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4098405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134025 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93228248 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.708 -67.706 0.457 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.457 0.000 -67.706 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.457000000 0.000000000 -67.706000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91611 *10**21 V / m**2 V20 TOT/SRF= 0.79337 -0.02764 V22 TOT/SRF= -0.34168 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79973 0.00000 0.00000 -0.79973 0.00000 0.00000 0.00000 -0.11638 0.00000 0.00000 -0.11638 0.00000 0.00000 0.00000 0.91611 0.00000 0.00000 0.91611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74593 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51313E+00 :EFG002: EFG = 0.92794 *10**21 V / m**2 V20 TOT/SRF= 0.80362 -0.02738 V22 TOT/SRF= -0.32354 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78751 0.00000 0.00000 -0.78751 0.00000 0.00000 0.00000 -0.14043 0.00000 0.00000 -0.14043 0.00000 0.00000 0.00000 0.92794 0.00000 0.00000 0.92794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69733 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29405E+00 :EFG003: EFG = 0.42090 *10**21 V / m**2 V20 TOT/SRF= -0.13157 0.00158 V22 TOT/SRF= -0.34469 -0.00624 V22M TOT/SRF= 0.01326 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26872 0.01326 0.00000 -0.26898 0.00000 0.00000 0.01326 0.42065 0.00000 0.00000 0.42090 0.00000 0.00000 0.00000 -0.15192 0.00000 0.00000 -0.15192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0192 0.0000 -0.0192 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.27810 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81812 *10**21 V / m**2 V20 TOT/SRF= 3.83233 0.02138 V22 TOT/SRF= -6.60551 -0.03663 V22M TOT/SRF= 0.00949 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81811 0.00949 0.00000 -8.81812 0.00000 0.00000 0.00949 4.39291 0.00000 0.00000 4.39292 0.00000 0.00000 0.00000 4.42520 0.00000 0.00000 4.42520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00366 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.060 -461.059 0.414 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749521E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755519E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433726E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142136E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142136E-04 :DEN : DENSITY INTEGRALS = -24452.56115381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35694 -0.35694 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35694 -0.77792 v5,v5c,v5x -1.13486 -0.35694 -0.77792 :VZERY:v0,v0c,v0x -1.41261 -0.60321 -0.80941 v5,v5c,v5x -1.41261 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847916 -3.3838675 -3.3827308 -3.3820992 -3.3790361 :EIG00006: -3.3782033 -3.3769118 -3.3764289 -3.3736737 -3.3730955 :EIG00011: -3.3728515 -3.3723083 -2.0352203 -2.0351655 -2.0350285 :EIG00016: -2.0350031 -2.0349965 -2.0349509 -2.0348882 -2.0348801 :EIG00021: -2.0348710 -2.0348647 -2.0346509 -2.0346482 -2.0341517 :EIG00026: -2.0341367 -2.0340623 -2.0339278 -2.0338926 -2.0338371 :EIG00031: -2.0337638 -2.0337493 -1.4883593 -1.4788079 -0.4311991 :EIG00036: -0.4306252 -0.4256618 -0.3861029 -0.3804296 -0.3804035 :EIG00041: -0.3412637 -0.2411813 -0.2238346 -0.2039296 0.1549846 :EIG00046: 0.1714048 0.1816505 0.2740853 0.2860259 0.2873939 :EIG00051: 0.2954667 0.2988393 0.3251468 0.3384023 0.3543951 :EIG00056: 0.3546694 0.3701612 0.3708876 0.3833456 0.3876781 :EIG00061: 0.4287125 0.4313329 0.4336476 0.4401908 0.4523498 :EIG00066: 0.4544041 0.4718284 0.4729103 0.4917491 0.4928394 :EIG00071: 0.5140268 0.5357507 0.5452203 0.5879733 0.6937850 :EIG00076: 0.6999233 0.7008688 0.7536604 0.7666429 0.8228147 :EIG00081: 0.8278282 0.8535761 0.8788440 0.9339007 0.9341444 :EIG00086: 0.9368751 0.9401765 0.9514935 0.9723510 0.9803403 :EIG00091: 1.0271853 1.0994499 1.0995447 1.1024734 1.1049802 :EIG00096: 1.1240579 1.1334409 1.1537463 1.1544898 1.1563549 :EIG00101: 1.1597501 1.1620409 1.1620614 1.1741079 1.1778467 :EIG00106: 1.1808258 1.1888772 1.2079250 1.2081879 1.2377300 :EIG00111: 1.2602416 1.2724941 1.3126969 1.3774102 1.3774129 :EIG00116: 1.4448859 1.4463213 1.4819764 1.5002469 1.5057223 :EIG00121: 1.5094758 1.5305542 1.5422417 1.5606608 1.5609627 :EIG00126: 1.5630743 1.6002351 1.6137964 1.6338358 1.6394826 :EIG00131: 1.7235646 1.7307221 1.7603213 1.7958226 1.8688735 :EIG00136: 1.8798759 1.9235312 1.9352908 1.9368946 1.9977784 :EIG00141: 1.9979135 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386633 0.417050 2.00000000 :BAN00061: 61 0.399327 0.431792 2.00000000 :BAN00062: 62 0.413895 0.434800 2.00000000 :BAN00063: 63 0.415904 0.448798 2.00000000 :BAN00064: 64 0.417161 0.454089 2.00000000 :BAN00065: 65 0.424975 0.469221 2.00000000 :BAN00066: 66 0.426443 0.471868 2.00000000 :BAN00067: 67 0.436446 0.479338 2.00000000 :BAN00068: 68 0.437090 0.495403 1.93432358 :BAN00069: 69 0.477605 0.569502 0.06389838 :BAN00070: 70 0.483061 0.574345 0.00177804 :BAN00071: 71 0.507697 0.598496 0.00000000 :BAN00072: 72 0.514010 0.604715 0.00000000 :BAN00073: 73 0.535143 0.631719 0.00000000 :BAN00074: 74 0.545384 0.634040 0.00000000 :BAN00075: 75 0.584728 0.693785 0.00000000 Energy to separate low and high energystates: 0.10498 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.205446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4315 5.3433 0.0264 2.1518 2.1559 2.1237 1.1427 1.0663 1.0434 1.1063 0.9845 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3694 0.2880 5.2675 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.98364 0.33191 0.65173 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.884339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4272 7.0309 0.0264 2.1552 2.1508 2.1212 1.4305 1.2766 1.5045 1.3906 1.4287 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3652 0.2886 6.9552 0.4006 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.65212 -0.80233 1.45445 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814664 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.590010.0173 0.0103 0.5300 0.5289 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5724 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25175 2.61209 0.40606 -0.15430 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1908 0.2846 0.2009 0.3437 0.0233 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75360 -0.80760 4.35585 4.39775 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.940461070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138364341 Ry :2S 001: 2S -59.078541588 Ry :2PP001: 2P* -50.879795990 Ry :2P 001: 2P -49.964656539 Ry :3S 001: 3S -5.843071477 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138066998 Ry :2S 002: 2S -59.078103622 Ry :2PP002: 2P* -50.879378734 Ry :2P 002: 2P -49.964237478 Ry :3S 002: 3S -5.842452120 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.312 393.312 0.068 0.000 :1S 003: 1S -858.596915763 Ry :2S 003: 2S -108.076558027 Ry :2PP003: 2P* -96.557048968 Ry :2P 003: 2P -93.875282742 Ry :3S 003: 3S -12.950536532 Ry :3PP003: 3P* -9.080126479 Ry :3P 003: 3P -8.710131588 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446280924 Ry :2S 004: 2S -430.952454627 Ry :2PP004: 2P* -406.070399068 Ry :2P 004: 2P -378.049169101 Ry :3S 004: 3S -90.137318597 Ry :3PP004: 3P* -79.674875913 Ry :3P 004: 3P -74.261411109 Ry :3DD004: 3D* -55.838273422 Ry :3D 004: 3D -54.682977622 Ry :4S 004: 4S -16.849749813 Ry :4PP004: 4P* -13.046250375 Ry :4P 004: 4P -11.908770365 Ry :4DD004: 4D* -5.687485748 Ry :4D 004: 4D -5.494388278 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108486 0.000000 14798.370411 14804.478897 :RTO002: 2 6.104382 0.000000 14798.374144 14804.478526 :RTO003: 3 40.478337 0.000000 34820.808648 34861.286985 :RTO004: 4 272.520549 0.000000 320142.191261 320414.711811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4366843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553160 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134019 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02660 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4098405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134025 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000931 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0000931 for atom 2 spin 1) 0.0000367 :BIG check (qbig,qrms,qtot) 0.310D-04 0.339D-04 0.367D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56658 DISTAN 0.868D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.454D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.475D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Bounds 0.400D+00 0.200D+00 0.377D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.745 RED 0.494 PRED 0.380 NEXT 0.265 :INFO : DMIXM and Projections 0.200D+00 0.265D+00 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.660D-04 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.235D-03 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4099656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554140 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133927 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93222190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.749 -67.747 0.482 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.482 0.000 -67.747 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.482000000 0.000000000 -67.747000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91803 *10**21 V / m**2 V20 TOT/SRF= 0.79504 -0.02763 V22 TOT/SRF= -0.34281 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80183 0.00000 0.00000 -0.80183 0.00000 0.00000 0.00000 -0.11621 0.00000 0.00000 -0.11621 0.00000 0.00000 0.00000 0.91803 0.00000 0.00000 0.91803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74684 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92812 *10**21 V / m**2 V20 TOT/SRF= 0.80378 -0.02738 V22 TOT/SRF= -0.32305 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78711 0.00000 0.00000 -0.78711 0.00000 0.00000 0.00000 -0.14101 0.00000 0.00000 -0.14101 0.00000 0.00000 0.00000 0.92812 0.00000 0.00000 0.92812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69613 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42090 *10**21 V / m**2 V20 TOT/SRF= -0.13323 0.00158 V22 TOT/SRF= -0.34370 -0.00624 V22M TOT/SRF= 0.01380 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26678 0.01380 0.00000 -0.26705 0.00000 0.00000 0.01380 0.42062 0.00000 0.00000 0.42090 0.00000 0.00000 0.00000 -0.15384 0.00000 0.00000 -0.15384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0201 0.0000 -0.0201 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.26898 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81789 *10**21 V / m**2 V20 TOT/SRF= 3.83280 0.02138 V22 TOT/SRF= -6.60501 -0.03663 V22M TOT/SRF= 0.01007 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81788 0.01007 0.00000 -8.81789 0.00000 0.00000 0.01007 4.39215 0.00000 0.00000 4.39215 0.00000 0.00000 0.00000 4.42573 0.00000 0.00000 4.42573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.194 -461.193 0.718 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755182E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433406E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433406E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142034E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142034E-04 :DEN : DENSITY INTEGRALS = -24452.56050438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35694 -0.35694 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35694 -0.77793 v5,v5c,v5x -1.13486 -0.35694 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847947 -3.3838754 -3.3827354 -3.3821038 -3.3790389 :EIG00006: -3.3782114 -3.3769170 -3.3764340 -3.3736803 -3.3731020 :EIG00011: -3.3728586 -3.3723154 -2.0352139 -2.0351591 -2.0350221 :EIG00016: -2.0349967 -2.0349901 -2.0349443 -2.0348815 -2.0348739 :EIG00021: -2.0348646 -2.0348583 -2.0346443 -2.0346417 -2.0341451 :EIG00026: -2.0341302 -2.0340558 -2.0339213 -2.0338861 -2.0338307 :EIG00031: -2.0337573 -2.0337428 -1.4883606 -1.4788093 -0.4311994 :EIG00036: -0.4306257 -0.4256618 -0.3861036 -0.3804302 -0.3804042 :EIG00041: -0.3412610 -0.2411785 -0.2238319 -0.2039275 0.1549864 :EIG00046: 0.1714070 0.1816518 0.2740854 0.2860244 0.2873924 :EIG00051: 0.2954692 0.2988409 0.3251446 0.3384028 0.3543953 :EIG00056: 0.3546697 0.3701594 0.3708849 0.3833431 0.3876754 :EIG00061: 0.4287105 0.4313358 0.4336444 0.4401891 0.4523449 :EIG00066: 0.4543993 0.4718249 0.4729095 0.4917467 0.4928371 :EIG00071: 0.5140230 0.5357476 0.5452168 0.5879752 0.6937870 :EIG00076: 0.6999232 0.7008686 0.7536627 0.7666428 0.8228156 :EIG00081: 0.8278291 0.8535768 0.8788442 0.9339018 0.9341456 :EIG00086: 0.9368767 0.9401783 0.9514943 0.9723521 0.9803405 :EIG00091: 1.0271861 1.0994488 1.0995436 1.1024734 1.1049818 :EIG00096: 1.1240566 1.1334395 1.1537444 1.1544885 1.1563530 :EIG00101: 1.1597488 1.1620394 1.1620600 1.1741085 1.1778444 :EIG00106: 1.1808232 1.1888751 1.2079273 1.2081902 1.2377293 :EIG00111: 1.2602444 1.2724964 1.3126988 1.3774107 1.3774135 :EIG00116: 1.4448877 1.4463227 1.4819788 1.5002494 1.5057235 :EIG00121: 1.5094782 1.5305558 1.5422432 1.5606610 1.5609629 :EIG00126: 1.5630752 1.6002376 1.6137969 1.6338381 1.6394847 :EIG00131: 1.7235663 1.7307226 1.7603224 1.7958250 1.8688753 :EIG00136: 1.8798781 1.9235323 1.9352932 1.9368971 1.9977798 :EIG00141: 1.9979149 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386630 0.417048 2.00000000 :BAN00061: 61 0.399325 0.431788 2.00000000 :BAN00062: 62 0.413891 0.434798 2.00000000 :BAN00063: 63 0.415900 0.448793 2.00000000 :BAN00064: 64 0.417156 0.454084 2.00000000 :BAN00065: 65 0.424972 0.469219 2.00000000 :BAN00066: 66 0.426440 0.471866 2.00000000 :BAN00067: 67 0.436442 0.479335 2.00000000 :BAN00068: 68 0.437087 0.495401 1.93431956 :BAN00069: 69 0.477603 0.569501 0.06390281 :BAN00070: 70 0.483060 0.574345 0.00177762 :BAN00071: 71 0.507695 0.598496 0.00000000 :BAN00072: 72 0.514006 0.604715 0.00000000 :BAN00073: 73 0.535139 0.631719 0.00000000 :BAN00074: 74 0.545381 0.634039 0.00000000 :BAN00075: 75 0.584727 0.693787 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.205451 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4315 5.3433 0.0264 2.1518 2.1559 2.1237 1.1428 1.0663 1.0434 1.1063 0.9845 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3694 0.2880 5.2675 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.98277 0.33276 0.65001 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.884423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4272 7.0310 0.0264 2.1552 2.1507 2.1212 1.4305 1.2766 1.5045 1.3906 1.4288 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3652 0.2886 6.9553 0.4006 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.65200 -0.80226 1.45426 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814650 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.590010.0173 0.0103 0.5300 0.5289 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5724 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25160 2.61204 0.40605 -0.15445 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061062 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1908 0.2846 0.2009 0.3437 0.0233 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75362 -0.80753 4.35584 4.39778 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.940384073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138385236 Ry :2S 001: 2S -59.078554030 Ry :2PP001: 2P* -50.879809620 Ry :2P 001: 2P -49.964670070 Ry :3S 001: 3S -5.843075486 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138086159 Ry :2S 002: 2S -59.078119989 Ry :2PP002: 2P* -50.879395608 Ry :2P 002: 2P -49.964254307 Ry :3S 002: 3S -5.842460386 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.390 393.390 -0.125 0.000 :1S 003: 1S -858.596902466 Ry :2S 003: 2S -108.076546415 Ry :2PP003: 2P* -96.557037041 Ry :2P 003: 2P -93.875270857 Ry :3S 003: 3S -12.950529745 Ry :3PP003: 3P* -9.080119739 Ry :3P 003: 3P -8.710124947 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446294394 Ry :2S 004: 2S -430.952466693 Ry :2PP004: 2P* -406.070411464 Ry :2P 004: 2P -378.049181386 Ry :3S 004: 3S -90.137327538 Ry :3PP004: 3P* -79.674885007 Ry :3P 004: 3P -74.261420050 Ry :3DD004: 3D* -55.838282799 Ry :3D 004: 3D -54.682986944 Ry :4S 004: 4S -16.849755311 Ry :4PP004: 4P* -13.046255729 Ry :4P 004: 4P -11.908775523 Ry :4DD004: 4D* -5.687490506 Ry :4D 004: 4D -5.494392973 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108482 0.000000 14798.370650 14804.479132 :RTO002: 2 6.104379 0.000000 14798.374327 14804.478706 :RTO003: 3 40.478307 0.000000 34820.808490 34861.286797 :RTO004: 4 272.520684 0.000000 320142.191800 320414.712484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4365614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133861 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02662 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4099656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554140 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133927 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000155 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0000230 for atom 1 spin 1) 0.0000122 :BIG check (qbig,qrms,qtot) 0.766D-05 0.968D-05 0.122D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56645 DISTAN 0.403D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.105D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.432D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Bounds 0.400D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 4.316 RED 0.253 PRED 0.265 NEXT 0.591 :INFO : DMIXM and Projections 0.169D+00 0.591D+00 :DIRP : |BROYD|= 0.628D-04 |PRATT|= 0.236D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.501D-04 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4099752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133910 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93224524 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.806 -67.803 0.593 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.593 0.000 -67.803 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.593000000 0.000000000 -67.803000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91853 *10**21 V / m**2 V20 TOT/SRF= 0.79547 -0.02763 V22 TOT/SRF= -0.34326 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80253 0.00000 0.00000 -0.80253 0.00000 0.00000 0.00000 -0.11600 0.00000 0.00000 -0.11600 0.00000 0.00000 0.00000 0.91853 0.00000 0.00000 0.91853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74742 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92835 *10**21 V / m**2 V20 TOT/SRF= 0.80398 -0.02738 V22 TOT/SRF= -0.32298 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78716 0.00000 0.00000 -0.78716 0.00000 0.00000 0.00000 -0.14120 0.00000 0.00000 -0.14120 0.00000 0.00000 0.00000 0.92835 0.00000 0.00000 0.92835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69581 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42088 *10**21 V / m**2 V20 TOT/SRF= -0.13357 0.00158 V22 TOT/SRF= -0.34348 -0.00624 V22M TOT/SRF= 0.01394 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26637 0.01394 0.00000 -0.26665 0.00000 0.00000 0.01394 0.42059 0.00000 0.00000 0.42088 0.00000 0.00000 0.00000 -0.15423 0.00000 0.00000 -0.15423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0203 0.0000 -0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.26711 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81776 *10**21 V / m**2 V20 TOT/SRF= 3.83292 0.02138 V22 TOT/SRF= -6.60481 -0.03663 V22M TOT/SRF= 0.01016 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81775 0.01016 0.00000 -8.81776 0.00000 0.00000 0.01016 4.39188 0.00000 0.00000 4.39189 0.00000 0.00000 0.00000 4.42587 0.00000 0.00000 4.42587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.238 -461.237 0.783 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433337E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142006E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142006E-04 :DEN : DENSITY INTEGRALS = -24452.56063543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35693 -0.35693 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35693 -0.77793 v5,v5c,v5x -1.13486 -0.35693 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847930 -3.3838746 -3.3827333 -3.3821017 -3.3790372 :EIG00006: -3.3782107 -3.3769150 -3.3764321 -3.3736793 -3.3731010 :EIG00011: -3.3728581 -3.3723149 -2.0352132 -2.0351584 -2.0350214 :EIG00016: -2.0349960 -2.0349894 -2.0349436 -2.0348807 -2.0348733 :EIG00021: -2.0348639 -2.0348577 -2.0346436 -2.0346409 -2.0341444 :EIG00026: -2.0341295 -2.0340551 -2.0339206 -2.0338854 -2.0338300 :EIG00031: -2.0337567 -2.0337421 -1.4883609 -1.4788096 -0.4311996 :EIG00036: -0.4306259 -0.4256620 -0.3861039 -0.3804304 -0.3804045 :EIG00041: -0.3412608 -0.2411784 -0.2238318 -0.2039274 0.1549868 :EIG00046: 0.1714074 0.1816522 0.2740863 0.2860249 0.2873932 :EIG00051: 0.2954695 0.2988411 0.3251460 0.3384034 0.3543956 :EIG00056: 0.3546702 0.3701603 0.3708857 0.3833443 0.3876760 :EIG00061: 0.4287113 0.4313362 0.4336453 0.4401903 0.4523457 :EIG00066: 0.4544006 0.4718265 0.4729105 0.4917473 0.4928380 :EIG00071: 0.5140247 0.5357491 0.5452178 0.5879751 0.6937874 :EIG00076: 0.6999236 0.7008691 0.7536628 0.7666430 0.8228156 :EIG00081: 0.8278293 0.8535771 0.8788447 0.9339018 0.9341456 :EIG00086: 0.9368767 0.9401786 0.9514941 0.9723520 0.9803406 :EIG00091: 1.0271861 1.0994486 1.0995435 1.1024732 1.1049819 :EIG00096: 1.1240565 1.1334392 1.1537442 1.1544885 1.1563527 :EIG00101: 1.1597485 1.1620392 1.1620597 1.1741084 1.1778441 :EIG00106: 1.1808229 1.1888748 1.2079276 1.2081904 1.2377292 :EIG00111: 1.2602447 1.2724967 1.3126990 1.3774108 1.3774136 :EIG00116: 1.4448878 1.4463227 1.4819789 1.5002497 1.5057236 :EIG00121: 1.5094782 1.5305559 1.5422432 1.5606611 1.5609630 :EIG00126: 1.5630756 1.6002379 1.6137970 1.6338384 1.6394849 :EIG00131: 1.7235663 1.7307226 1.7603224 1.7958252 1.8688752 :EIG00136: 1.8798783 1.9235324 1.9352933 1.9368974 1.9977798 :EIG00141: 1.9979149 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386632 0.417049 2.00000000 :BAN00061: 61 0.399325 0.431789 2.00000000 :BAN00062: 62 0.413892 0.434799 2.00000000 :BAN00063: 63 0.415901 0.448795 2.00000000 :BAN00064: 64 0.417157 0.454085 2.00000000 :BAN00065: 65 0.424973 0.469220 2.00000000 :BAN00066: 66 0.426441 0.471868 2.00000000 :BAN00067: 67 0.436443 0.479336 2.00000000 :BAN00068: 68 0.437088 0.495402 1.93432014 :BAN00069: 69 0.477604 0.569502 0.06390237 :BAN00070: 70 0.483061 0.574346 0.00177749 :BAN00071: 71 0.507696 0.598496 0.00000000 :BAN00072: 72 0.514007 0.604715 0.00000000 :BAN00073: 73 0.535140 0.631719 0.00000000 :BAN00074: 74 0.545383 0.634040 0.00000000 :BAN00075: 75 0.584727 0.693787 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.205425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4315 5.3432 0.0264 2.1518 2.1559 2.1237 1.1428 1.0663 1.0434 1.1063 0.9845 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2521 0.3694 0.2880 5.2675 0.4239 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.98234 0.33273 0.64961 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.884431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3930 6.4272 7.0310 0.0264 2.1552 2.1507 2.1212 1.4305 1.2766 1.5045 1.3906 1.4288 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3051 0.2543 0.3652 0.2886 6.9553 0.4006 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.65193 -0.80220 1.45413 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814652 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.590010.0173 0.0103 0.5300 0.5289 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5724 0.2895 0.0576 0.3933 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25161 2.61203 0.40609 -0.15448 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2802 0.1908 0.2846 0.2009 0.3437 0.0233 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75359 -0.80751 4.35582 4.39777 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.940289519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2457651491 = 26.5531533402 sum_i Sigma_oo(i)*n(i)/2= 83.1138974719 *n/2= 83.4207591157 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3024020339 = 26.5578016543 sum_i Sigma_oo(i)*n(i)/2= 83.2399439652 *n/2= 83.5197658352 :EORB -1.23365394588 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138387892 Ry :2S 001: 2S -59.078553898 Ry :2PP001: 2P* -50.879809877 Ry :2P 001: 2P -49.964670295 Ry :3S 001: 3S -5.843073513 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138086371 Ry :2S 002: 2S -59.078119814 Ry :2PP002: 2P* -50.879395498 Ry :2P 002: 2P -49.964254192 Ry :3S 002: 3S -5.842459627 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.416 393.416 -0.165 0.000 :1S 003: 1S -858.596900379 Ry :2S 003: 2S -108.076544689 Ry :2PP003: 2P* -96.557035248 Ry :2P 003: 2P -93.875269074 Ry :3S 003: 3S -12.950528968 Ry :3PP003: 3P* -9.080118972 Ry :3P 003: 3P -8.710124199 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446295459 Ry :2S 004: 2S -430.952467632 Ry :2PP004: 2P* -406.070412433 Ry :2P 004: 2P -378.049182345 Ry :3S 004: 3S -90.137328175 Ry :3PP004: 3P* -79.674885657 Ry :3P 004: 3P -74.261420687 Ry :3DD004: 3D* -55.838283477 Ry :3D 004: 3D -54.682987617 Ry :4S 004: 4S -16.849755717 Ry :4PP004: 4P* -13.046256127 Ry :4P 004: 4P -11.908775909 Ry :4DD004: 4D* -5.687490871 Ry :4D 004: 4D -5.494393335 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.108478 0.000000 14798.370700 14804.479178 :RTO002: 2 6.104375 0.000000 14798.374336 14804.478712 :RTO003: 3 40.478311 0.000000 34820.808458 34861.286769 :RTO004: 4 272.520704 0.000000 320142.191843 320414.712547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4365828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133884 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02662 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4099752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133910 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000088 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000183 for atom 2 spin 1) 0.0000078 :BIG check (qbig,qrms,qtot) 0.609D-05 0.677D-05 0.777D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56638 DISTAN 0.259D-04 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.854D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.408D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Bounds 0.217D+00 0.200D+00 0.346D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.079 RED 0.781 PRED 0.591 NEXT 0.289 :INFO : DMIXM and Projections 0.200D+00 0.289D+00 :DIRP : |BROYD|= 0.475D-04 |PRATT|= 0.169D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.829D-04 |PRATT|= 0.457D-04 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4099772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133898 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.93224170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.824 -67.821 0.618 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.618 0.000 -67.821 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.618000000 0.000000000 -67.821000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91864 *10**21 V / m**2 V20 TOT/SRF= 0.79557 -0.02763 V22 TOT/SRF= -0.34336 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80268 0.00000 0.00000 -0.80268 0.00000 0.00000 0.00000 -0.11597 0.00000 0.00000 -0.11597 0.00000 0.00000 0.00000 0.91864 0.00000 0.00000 0.91864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74753 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92870 *10**21 V / m**2 V20 TOT/SRF= 0.80428 -0.02738 V22 TOT/SRF= -0.32280 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78715 0.00000 0.00000 -0.78715 0.00000 0.00000 0.00000 -0.14155 0.00000 0.00000 -0.14155 0.00000 0.00000 0.00000 0.92870 0.00000 0.00000 0.92870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69517 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42085 *10**21 V / m**2 V20 TOT/SRF= -0.13371 0.00159 V22 TOT/SRF= -0.34337 -0.00624 V22M TOT/SRF= 0.01393 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26617 0.01393 0.00000 -0.26645 0.00000 0.00000 0.01393 0.42057 0.00000 0.00000 0.42085 0.00000 0.00000 0.00000 -0.15440 0.00000 0.00000 -0.15440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0203 0.0000 -0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.26625 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81772 *10**21 V / m**2 V20 TOT/SRF= 3.83300 0.02138 V22 TOT/SRF= -6.60472 -0.03663 V22M TOT/SRF= 0.01017 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81771 0.01017 0.00000 -8.81772 0.00000 0.00000 0.01017 4.39174 0.00000 0.00000 4.39175 0.00000 0.00000 0.00000 4.42597 0.00000 0.00000 4.42597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.252 -461.252 0.760 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755086E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433312E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141976E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141976E-04 :DEN : DENSITY INTEGRALS = -24452.56098657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35693 -0.35693 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35693 -0.77793 v5,v5c,v5x -1.13486 -0.35693 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847924 -3.3838730 -3.3827326 -3.3821010 -3.3790366 :EIG00006: -3.3782090 -3.3769142 -3.3764313 -3.3736788 -3.3731005 :EIG00011: -3.3728576 -3.3723144 -2.0352140 -2.0351593 -2.0350222 :EIG00016: -2.0349968 -2.0349902 -2.0349444 -2.0348815 -2.0348741 :EIG00021: -2.0348648 -2.0348585 -2.0346444 -2.0346417 -2.0341452 :EIG00026: -2.0341303 -2.0340559 -2.0339214 -2.0338862 -2.0338308 :EIG00031: -2.0337575 -2.0337430 -1.4883594 -1.4788081 -0.4311984 :EIG00036: -0.4306248 -0.4256612 -0.3861028 -0.3804292 -0.3804033 :EIG00041: -0.3412613 -0.2411788 -0.2238323 -0.2039276 0.1549867 :EIG00046: 0.1714074 0.1816520 0.2740866 0.2860252 0.2873931 :EIG00051: 0.2954694 0.2988410 0.3251466 0.3384035 0.3543955 :EIG00056: 0.3546701 0.3701603 0.3708861 0.3833446 0.3876765 :EIG00061: 0.4287116 0.4313359 0.4336457 0.4401909 0.4523464 :EIG00066: 0.4544009 0.4718274 0.4729109 0.4917477 0.4928382 :EIG00071: 0.5140255 0.5357496 0.5452184 0.5879756 0.6937874 :EIG00076: 0.6999238 0.7008691 0.7536627 0.7666432 0.8228159 :EIG00081: 0.8278296 0.8535772 0.8788448 0.9339022 0.9341459 :EIG00086: 0.9368770 0.9401790 0.9514948 0.9723523 0.9803408 :EIG00091: 1.0271870 1.0994500 1.0995449 1.1024741 1.1049818 :EIG00096: 1.1240580 1.1334408 1.1537460 1.1544899 1.1563546 :EIG00101: 1.1597501 1.1620407 1.1620612 1.1741089 1.1778461 :EIG00106: 1.1808249 1.1888767 1.2079276 1.2081903 1.2377305 :EIG00111: 1.2602448 1.2724967 1.3126993 1.3774115 1.3774143 :EIG00116: 1.4448880 1.4463227 1.4819788 1.5002495 1.5057240 :EIG00121: 1.5094781 1.5305561 1.5422434 1.5606620 1.5609638 :EIG00126: 1.5630755 1.6002377 1.6137980 1.6338383 1.6394846 :EIG00131: 1.7235664 1.7307232 1.7603225 1.7958251 1.8688752 :EIG00136: 1.8798782 1.9235330 1.9352933 1.9368975 1.9977799 :EIG00141: 1.9979149 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386632 0.417049 2.00000000 :BAN00061: 61 0.399326 0.431789 2.00000000 :BAN00062: 62 0.413893 0.434799 2.00000000 :BAN00063: 63 0.415902 0.448795 2.00000000 :BAN00064: 64 0.417158 0.454085 2.00000000 :BAN00065: 65 0.424974 0.469221 2.00000000 :BAN00066: 66 0.426441 0.471868 2.00000000 :BAN00067: 67 0.436444 0.479336 2.00000000 :BAN00068: 68 0.437088 0.495403 1.93432088 :BAN00069: 69 0.477605 0.569502 0.06390134 :BAN00070: 70 0.483061 0.574346 0.00177777 :BAN00071: 71 0.507696 0.598497 0.00000000 :BAN00072: 72 0.514008 0.604715 0.00000000 :BAN00073: 73 0.535140 0.631719 0.00000000 :BAN00074: 74 0.545383 0.634040 0.00000000 :BAN00075: 75 0.584727 0.693787 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2873 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0948 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2877 5.2115 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64517 0.28468 0.36049 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0974 0.0264 2.1552 2.1505 2.1211 1.4436 1.2865 1.5210 1.4062 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0218 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77931 -0.66581 1.44512 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21912 2.79217 0.50224 -0.28312 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060170 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76517 -0.85902 4.39479 4.37038 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.947054151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138388341 Ry :2S 001: 2S -59.078553778 Ry :2PP001: 2P* -50.879809849 Ry :2P 001: 2P -49.964670260 Ry :3S 001: 3S -5.843073041 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138084763 Ry :2S 002: 2S -59.078118174 Ry :2PP002: 2P* -50.879393860 Ry :2P 002: 2P -49.964252554 Ry :3S 002: 3S -5.842458416 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.423 393.423 -0.152 0.000 :1S 003: 1S -858.596901657 Ry :2S 003: 2S -108.076545851 Ry :2PP003: 2P* -96.557036436 Ry :2P 003: 2P -93.875270258 Ry :3S 003: 3S -12.950529800 Ry :3PP003: 3P* -9.080119803 Ry :3P 003: 3P -8.710125024 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446289567 Ry :2S 004: 2S -430.952462254 Ry :2PP004: 2P* -406.070406946 Ry :2P 004: 2P -378.049176894 Ry :3S 004: 3S -90.137323784 Ry :3PP004: 3P* -79.674881216 Ry :3P 004: 3P -74.261416298 Ry :3DD004: 3D* -55.838278948 Ry :3D 004: 3D -54.682983106 Ry :4S 004: 4S -16.849752608 Ry :4PP004: 4P* -13.046253069 Ry :4P 004: 4P -11.908772922 Ry :4DD004: 4D* -5.687488034 Ry :4D 004: 4D -5.494390522 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107097 0.000000 14798.370706 14804.477803 :RTO002: 2 6.102862 0.000000 14798.374323 14804.477185 :RTO003: 3 40.476937 0.000000 34820.808468 34861.285405 :RTO004: 4 272.517506 0.000000 320142.191655 320414.709162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4285734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0462411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124411 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98839 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4099772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133898 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069508 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008863 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003992 :DIS : CHARGE DISTANCE ( 0.0069508 for atom 2 spin 1) 0.0023675 :BIG check (qbig,qrms,qtot) 0.232D-02 0.240D-02 0.237D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56633 DISTAN 0.123D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.310D-01 % :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.381D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Bounds 0.100D+00 0.200D+00 0.212D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.815 RED ****** PRED 0.289 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.473D-02 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.375D-02 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.322D-03 |PRATT|= 0.858D-02 ANGLE= 84.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4099288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133952 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96104780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.832 -67.829 0.608 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.608 0.000 -67.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.608000000 0.000000000 -67.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91750 *10**21 V / m**2 V20 TOT/SRF= 0.79458 -0.02764 V22 TOT/SRF= -0.34202 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80077 0.00000 0.00000 -0.80077 0.00000 0.00000 0.00000 -0.11673 0.00000 0.00000 -0.11673 0.00000 0.00000 0.00000 0.91750 0.00000 0.00000 0.91750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74555 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92847 *10**21 V / m**2 V20 TOT/SRF= 0.80408 -0.02738 V22 TOT/SRF= -0.32308 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78732 0.00000 0.00000 -0.78732 0.00000 0.00000 0.00000 -0.14115 0.00000 0.00000 -0.14115 0.00000 0.00000 0.00000 0.92847 0.00000 0.00000 0.92847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69595 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42088 *10**21 V / m**2 V20 TOT/SRF= -0.13250 0.00158 V22 TOT/SRF= -0.34412 -0.00624 V22M TOT/SRF= 0.01349 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26762 0.01349 0.00000 -0.26789 0.00000 0.00000 0.01349 0.42062 0.00000 0.00000 0.42088 0.00000 0.00000 0.00000 -0.15299 0.00000 0.00000 -0.15299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0196 0.0000 -0.0196 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.27299 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81817 *10**21 V / m**2 V20 TOT/SRF= 3.83261 0.02138 V22 TOT/SRF= -6.60540 -0.03663 V22M TOT/SRF= 0.00974 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81816 0.00974 0.00000 -8.81817 0.00000 0.00000 0.00974 4.39264 0.00000 0.00000 4.39265 0.00000 0.00000 0.00000 4.42552 0.00000 0.00000 4.42552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00373 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.139 -461.139 0.611 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433569E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433569E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142057E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142057E-04 :DEN : DENSITY INTEGRALS = -24452.56088807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35694 -0.35694 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35694 -0.77793 v5,v5c,v5x -1.13486 -0.35694 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847939 -3.3838746 -3.3827365 -3.3821049 -3.3790382 :EIG00006: -3.3782107 -3.3769180 -3.3764351 -3.3736799 -3.3731015 :EIG00011: -3.3728600 -3.3723168 -2.0352159 -2.0351611 -2.0350240 :EIG00016: -2.0349986 -2.0349920 -2.0349464 -2.0348836 -2.0348758 :EIG00021: -2.0348666 -2.0348603 -2.0346464 -2.0346437 -2.0341472 :EIG00026: -2.0341322 -2.0340578 -2.0339233 -2.0338881 -2.0338326 :EIG00031: -2.0337593 -2.0337448 -1.4883588 -1.4788075 -0.4311981 :EIG00036: -0.4306245 -0.4256608 -0.3861022 -0.3804288 -0.3804028 :EIG00041: -0.3412620 -0.2411795 -0.2238330 -0.2039281 0.1549856 :EIG00046: 0.1714060 0.1816507 0.2740848 0.2860242 0.2873912 :EIG00051: 0.2954683 0.2988400 0.3251438 0.3384022 0.3543946 :EIG00056: 0.3546687 0.3701584 0.3708845 0.3833420 0.3876754 :EIG00061: 0.4287098 0.4313347 0.4336436 0.4401887 0.4523453 :EIG00066: 0.4543981 0.4718248 0.4729091 0.4917466 0.4928361 :EIG00071: 0.5140224 0.5357465 0.5452165 0.5879751 0.6937861 :EIG00076: 0.6999228 0.7008675 0.7536621 0.7666424 0.8228156 :EIG00081: 0.8278289 0.8535761 0.8788438 0.9339020 0.9341456 :EIG00086: 0.9368767 0.9401779 0.9514948 0.9723521 0.9803403 :EIG00091: 1.0271868 1.0994504 1.0995452 1.1024744 1.1049811 :EIG00096: 1.1240583 1.1334415 1.1537467 1.1544901 1.1563553 :EIG00101: 1.1597507 1.1620413 1.1620619 1.1741089 1.1778470 :EIG00106: 1.1808259 1.1888775 1.2079266 1.2081893 1.2377307 :EIG00111: 1.2602435 1.2724957 1.3126985 1.3774112 1.3774140 :EIG00116: 1.4448874 1.4463224 1.4819780 1.5002483 1.5057237 :EIG00121: 1.5094776 1.5305553 1.5422431 1.5606616 1.5609633 :EIG00126: 1.5630745 1.6002365 1.6137974 1.6338371 1.6394837 :EIG00131: 1.7235660 1.7307228 1.7603221 1.7958243 1.8688749 :EIG00136: 1.8798775 1.9235325 1.9352927 1.9368961 1.9977795 :EIG00141: 1.9979145 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386629 0.417047 2.00000000 :BAN00061: 61 0.399325 0.431787 2.00000000 :BAN00062: 62 0.413890 0.434797 2.00000000 :BAN00063: 63 0.415900 0.448792 2.00000000 :BAN00064: 64 0.417156 0.454083 2.00000000 :BAN00065: 65 0.424972 0.469218 2.00000000 :BAN00066: 66 0.426439 0.471866 2.00000000 :BAN00067: 67 0.436442 0.479334 2.00000000 :BAN00068: 68 0.437086 0.495401 1.93432182 :BAN00069: 69 0.477603 0.569501 0.06390001 :BAN00070: 70 0.483060 0.574345 0.00177816 :BAN00071: 71 0.507695 0.598495 0.00000000 :BAN00072: 72 0.514005 0.604714 0.00000000 :BAN00073: 73 0.535139 0.631718 0.00000000 :BAN00074: 74 0.545380 0.634039 0.00000000 :BAN00075: 75 0.584726 0.693786 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2873 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0948 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2877 5.2115 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64611 0.28495 0.36117 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0974 0.0264 2.1552 2.1505 2.1211 1.4436 1.2865 1.5210 1.4062 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0218 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77951 -0.66565 1.44516 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813139 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21910 2.79232 0.50218 -0.28308 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060166 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76522 -0.85908 4.39483 4.37039 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.947267352 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138376866 Ry :2S 001: 2S -59.078550136 Ry :2PP001: 2P* -50.879805115 Ry :2P 001: 2P -49.964665616 Ry :3S 001: 3S -5.843075245 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138085218 Ry :2S 002: 2S -59.078119814 Ry :2PP002: 2P* -50.879395312 Ry :2P 002: 2P -49.964254022 Ry :3S 002: 3S -5.842461036 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.357 393.357 -0.058 0.000 :1S 003: 1S -858.596906042 Ry :2S 003: 2S -108.076549535 Ry :2PP003: 2P* -96.557040235 Ry :2P 003: 2P -93.875274041 Ry :3S 003: 3S -12.950531836 Ry :3PP003: 3P* -9.080121818 Ry :3P 003: 3P -8.710127004 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446284733 Ry :2S 004: 2S -430.952457964 Ry :2PP004: 2P* -406.070402521 Ry :2P 004: 2P -378.049172515 Ry :3S 004: 3S -90.137320793 Ry :3PP004: 3P* -79.674878164 Ry :3P 004: 3P -74.261413305 Ry :3DD004: 3D* -55.838275777 Ry :3D 004: 3D -54.682979957 Ry :4S 004: 4S -16.849750832 Ry :4PP004: 4P* -13.046251343 Ry :4P 004: 4P -11.908771264 Ry :4DD004: 4D* -5.687486506 Ry :4D 004: 4D -5.494389014 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107106 0.000000 14798.370542 14804.477648 :RTO002: 2 6.102870 0.000000 14798.374307 14804.477177 :RTO003: 3 40.476932 0.000000 34820.808527 34861.285459 :RTO004: 4 272.517438 0.000000 320142.191450 320414.708888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4285456 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0462526 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98840 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4099288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133952 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008968 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004074 :DIS : CHARGE DISTANCE ( 0.0069414 for atom 2 spin 1) 0.0023690 :BIG check (qbig,qrms,qtot) 0.231D-02 0.239D-02 0.237D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56651 DISTAN 0.122D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.310D-01 % :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.355D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Bounds 0.100D+00 0.200D+00 0.562D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.555 RED 0.998 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.178D-02 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.349D-02 ANGLE= 136.9 DEGREES :DIRB : |BROYD|= 0.335D-03 |PRATT|= 0.847D-02 ANGLE= 99.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4099535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133917 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96105264 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.784 -67.782 0.553 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.553 0.000 -67.782 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.553000000 0.000000000 -67.782000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91885 *10**21 V / m**2 V20 TOT/SRF= 0.79575 -0.02763 V22 TOT/SRF= -0.34345 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80288 0.00000 0.00000 -0.80288 0.00000 0.00000 0.00000 -0.11598 0.00000 0.00000 -0.11598 0.00000 0.00000 0.00000 0.91885 0.00000 0.00000 0.91885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74756 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92897 *10**21 V / m**2 V20 TOT/SRF= 0.80451 -0.02739 V22 TOT/SRF= -0.32290 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78738 0.00000 0.00000 -0.78738 0.00000 0.00000 0.00000 -0.14158 0.00000 0.00000 -0.14158 0.00000 0.00000 0.00000 0.92897 0.00000 0.00000 0.92897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69518 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29405E+00 :EFG003: EFG = 0.42080 *10**21 V / m**2 V20 TOT/SRF= -0.13344 0.00159 V22 TOT/SRF= -0.34347 -0.00624 V22M TOT/SRF= 0.01389 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26643 0.01389 0.00000 -0.26671 0.00000 0.00000 0.01389 0.42051 0.00000 0.00000 0.42080 0.00000 0.00000 0.00000 -0.15408 0.00000 0.00000 -0.15408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0202 0.0000 -0.0202 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.26766 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81783 *10**21 V / m**2 V20 TOT/SRF= 3.83301 0.02138 V22 TOT/SRF= -6.60483 -0.03663 V22M TOT/SRF= 0.00997 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81782 0.00997 0.00000 -8.81783 0.00000 0.00000 0.00997 4.39184 0.00000 0.00000 4.39185 0.00000 0.00000 0.00000 4.42598 0.00000 0.00000 4.42598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.278 -461.277 0.790 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755112E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433364E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433364E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141955E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141955E-04 :DEN : DENSITY INTEGRALS = -24452.56102654 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35693 -0.35693 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35693 -0.77793 v5,v5c,v5x -1.13486 -0.35693 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847930 -3.3838731 -3.3827326 -3.3821010 -3.3790373 :EIG00006: -3.3782091 -3.3769143 -3.3764313 -3.3736799 -3.3731016 :EIG00011: -3.3728583 -3.3723150 -2.0352134 -2.0351587 -2.0350215 :EIG00016: -2.0349961 -2.0349896 -2.0349438 -2.0348810 -2.0348736 :EIG00021: -2.0348642 -2.0348579 -2.0346438 -2.0346412 -2.0341446 :EIG00026: -2.0341297 -2.0340553 -2.0339208 -2.0338857 -2.0338302 :EIG00031: -2.0337569 -2.0337424 -1.4883597 -1.4788084 -0.4311988 :EIG00036: -0.4306252 -0.4256616 -0.3861032 -0.3804295 -0.3804036 :EIG00041: -0.3412618 -0.2411792 -0.2238327 -0.2039281 0.1549862 :EIG00046: 0.1714069 0.1816514 0.2740864 0.2860248 0.2873925 :EIG00051: 0.2954689 0.2988405 0.3251462 0.3384033 0.3543950 :EIG00056: 0.3546696 0.3701597 0.3708853 0.3833442 0.3876760 :EIG00061: 0.4287110 0.4313355 0.4336450 0.4401908 0.4523461 :EIG00066: 0.4544003 0.4718275 0.4729107 0.4917472 0.4928376 :EIG00071: 0.5140251 0.5357493 0.5452176 0.5879749 0.6937871 :EIG00076: 0.6999234 0.7008685 0.7536621 0.7666426 0.8228154 :EIG00081: 0.8278290 0.8535765 0.8788443 0.9339017 0.9341454 :EIG00086: 0.9368765 0.9401785 0.9514944 0.9723518 0.9803402 :EIG00091: 1.0271865 1.0994498 1.0995446 1.1024736 1.1049812 :EIG00096: 1.1240577 1.1334406 1.1537458 1.1544896 1.1563544 :EIG00101: 1.1597500 1.1620405 1.1620610 1.1741085 1.1778460 :EIG00106: 1.1808248 1.1888765 1.2079271 1.2081898 1.2377302 :EIG00111: 1.2602443 1.2724963 1.3126988 1.3774111 1.3774139 :EIG00116: 1.4448876 1.4463221 1.4819783 1.5002490 1.5057235 :EIG00121: 1.5094775 1.5305556 1.5422429 1.5606616 1.5609633 :EIG00126: 1.5630749 1.6002371 1.6137975 1.6338377 1.6394839 :EIG00131: 1.7235658 1.7307226 1.7603218 1.7958245 1.8688745 :EIG00136: 1.8798776 1.9235326 1.9352928 1.9368969 1.9977793 :EIG00141: 1.9979142 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386631 0.417048 2.00000000 :BAN00061: 61 0.399326 0.431789 2.00000000 :BAN00062: 62 0.413892 0.434799 2.00000000 :BAN00063: 63 0.415902 0.448795 2.00000000 :BAN00064: 64 0.417158 0.454085 2.00000000 :BAN00065: 65 0.424973 0.469220 2.00000000 :BAN00066: 66 0.426441 0.471868 2.00000000 :BAN00067: 67 0.436443 0.479336 2.00000000 :BAN00068: 68 0.437087 0.495402 1.93432163 :BAN00069: 69 0.477605 0.569501 0.06390051 :BAN00070: 70 0.483061 0.574346 0.00177786 :BAN00071: 71 0.507696 0.598496 0.00000000 :BAN00072: 72 0.514008 0.604715 0.00000000 :BAN00073: 73 0.535140 0.631719 0.00000000 :BAN00074: 74 0.545383 0.634040 0.00000000 :BAN00075: 75 0.584727 0.693787 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2873 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0948 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2877 5.2115 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64487 0.28471 0.36017 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0974 0.0264 2.1552 2.1505 2.1211 1.4436 1.2865 1.5210 1.4062 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0218 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77928 -0.66569 1.44497 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21912 2.79213 0.50226 -0.28314 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060170 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76518 -0.85897 4.39481 4.37037 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.947072833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138391759 Ry :2S 001: 2S -59.078556386 Ry :2PP001: 2P* -50.879812610 Ry :2P 001: 2P -49.964673007 Ry :3S 001: 3S -5.843073671 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138085878 Ry :2S 002: 2S -59.078119271 Ry :2PP002: 2P* -50.879394974 Ry :2P 002: 2P -49.964253666 Ry :3S 002: 3S -5.842458689 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.438 393.438 -0.169 0.000 :1S 003: 1S -858.596899805 Ry :2S 003: 2S -108.076544309 Ry :2PP003: 2P* -96.557034829 Ry :2P 003: 2P -93.875268659 Ry :3S 003: 3S -12.950529143 Ry :3PP003: 3P* -9.080119155 Ry :3P 003: 3P -8.710124394 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446288567 Ry :2S 004: 2S -430.952461325 Ry :2PP004: 2P* -406.070405997 Ry :2P 004: 2P -378.049175952 Ry :3S 004: 3S -90.137323074 Ry :3PP004: 3P* -79.674880494 Ry :3P 004: 3P -74.261415589 Ry :3DD004: 3D* -55.838278206 Ry :3D 004: 3D -54.682982368 Ry :4S 004: 4S -16.849752244 Ry :4PP004: 4P* -13.046252724 Ry :4P 004: 4P -11.908772600 Ry :4DD004: 4D* -5.687487766 Ry :4D 004: 4D -5.494390261 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107099 0.000000 14798.370741 14804.477840 :RTO002: 2 6.102857 0.000000 14798.374337 14804.477194 :RTO003: 3 40.476926 0.000000 34820.808440 34861.285366 :RTO004: 4 272.517476 0.000000 320142.191607 320414.709084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4285779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0462337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124407 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98839 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4099535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133917 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069569 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008880 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004009 :DIS : CHARGE DISTANCE ( 0.0069569 for atom 2 spin 1) 0.0023695 :BIG check (qbig,qrms,qtot) 0.232D-02 0.240D-02 0.237D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56627 DISTAN 0.123D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.310D-01 % :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.339D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Bounds 0.999D-01 0.200D+00 0.899D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.394 RED 1.002 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.999D-01 0.111D-02 :DIRP : |BROYD|= 0.646D-04 |PRATT|= 0.334D-02 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.841D-02 ANGLE= 69.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4099827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133896 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96104735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.842 -67.839 0.621 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.621 0.000 -67.839 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.621000000 0.000000000 -67.839000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91868 *10**21 V / m**2 V20 TOT/SRF= 0.79560 -0.02763 V22 TOT/SRF= -0.34331 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80265 0.00000 0.00000 -0.80265 0.00000 0.00000 0.00000 -0.11604 0.00000 0.00000 -0.11604 0.00000 0.00000 0.00000 0.91868 0.00000 0.00000 0.91868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74739 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92877 *10**21 V / m**2 V20 TOT/SRF= 0.80434 -0.02738 V22 TOT/SRF= -0.32280 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78719 0.00000 0.00000 -0.78719 0.00000 0.00000 0.00000 -0.14158 0.00000 0.00000 -0.14158 0.00000 0.00000 0.00000 0.92877 0.00000 0.00000 0.92877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69512 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42087 *10**21 V / m**2 V20 TOT/SRF= -0.13372 0.00159 V22 TOT/SRF= -0.34338 -0.00624 V22M TOT/SRF= 0.01392 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26618 0.01392 0.00000 -0.26646 0.00000 0.00000 0.01392 0.42059 0.00000 0.00000 0.42087 0.00000 0.00000 0.00000 -0.15441 0.00000 0.00000 -0.15441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0203 0.0000 -0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.26623 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81773 *10**21 V / m**2 V20 TOT/SRF= 3.83299 0.02138 V22 TOT/SRF= -6.60475 -0.03663 V22M TOT/SRF= 0.01016 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81772 0.01016 0.00000 -8.81773 0.00000 0.00000 0.01016 4.39177 0.00000 0.00000 4.39178 0.00000 0.00000 0.00000 4.42595 0.00000 0.00000 4.42595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.254 -461.253 0.773 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755088E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433318E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433318E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141982E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141982E-04 :DEN : DENSITY INTEGRALS = -24452.56098066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35693 -0.35693 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35693 -0.77793 v5,v5c,v5x -1.13486 -0.35693 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847934 -3.3838735 -3.3827336 -3.3821019 -3.3790377 :EIG00006: -3.3782095 -3.3769151 -3.3764322 -3.3736801 -3.3731018 :EIG00011: -3.3728584 -3.3723152 -2.0352136 -2.0351589 -2.0350218 :EIG00016: -2.0349964 -2.0349898 -2.0349440 -2.0348811 -2.0348737 :EIG00021: -2.0348644 -2.0348581 -2.0346440 -2.0346414 -2.0341448 :EIG00026: -2.0341299 -2.0340555 -2.0339210 -2.0338858 -2.0338304 :EIG00031: -2.0337571 -2.0337426 -1.4883591 -1.4788078 -0.4311981 :EIG00036: -0.4306245 -0.4256609 -0.3861026 -0.3804289 -0.3804030 :EIG00041: -0.3412612 -0.2411786 -0.2238322 -0.2039275 0.1549867 :EIG00046: 0.1714074 0.1816519 0.2740863 0.2860248 0.2873927 :EIG00051: 0.2954695 0.2988410 0.3251460 0.3384034 0.3543953 :EIG00056: 0.3546699 0.3701599 0.3708856 0.3833440 0.3876759 :EIG00061: 0.4287111 0.4313360 0.4336449 0.4401904 0.4523457 :EIG00066: 0.4544000 0.4718267 0.4729106 0.4917472 0.4928377 :EIG00071: 0.5140248 0.5357489 0.5452178 0.5879759 0.6937874 :EIG00076: 0.6999236 0.7008689 0.7536629 0.7666432 0.8228161 :EIG00081: 0.8278297 0.8535771 0.8788447 0.9339024 0.9341461 :EIG00086: 0.9368772 0.9401791 0.9514952 0.9723525 0.9803407 :EIG00091: 1.0271873 1.0994503 1.0995452 1.1024744 1.1049819 :EIG00096: 1.1240582 1.1334411 1.1537463 1.1544901 1.1563549 :EIG00101: 1.1597504 1.1620409 1.1620615 1.1741092 1.1778464 :EIG00106: 1.1808252 1.1888769 1.2079277 1.2081904 1.2377307 :EIG00111: 1.2602449 1.2724968 1.3126995 1.3774116 1.3774145 :EIG00116: 1.4448882 1.4463228 1.4819790 1.5002496 1.5057242 :EIG00121: 1.5094783 1.5305562 1.5422436 1.5606621 1.5609639 :EIG00126: 1.5630754 1.6002377 1.6137982 1.6338383 1.6394846 :EIG00131: 1.7235666 1.7307233 1.7603226 1.7958252 1.8688753 :EIG00136: 1.8798783 1.9235332 1.9352935 1.9368976 1.9977800 :EIG00141: 1.9979150 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386631 0.417048 2.00000000 :BAN00061: 61 0.399325 0.431789 2.00000000 :BAN00062: 62 0.413892 0.434799 2.00000000 :BAN00063: 63 0.415901 0.448794 2.00000000 :BAN00064: 64 0.417157 0.454084 2.00000000 :BAN00065: 65 0.424973 0.469220 2.00000000 :BAN00066: 66 0.426441 0.471868 2.00000000 :BAN00067: 67 0.436443 0.479336 2.00000000 :BAN00068: 68 0.437087 0.495402 1.93432092 :BAN00069: 69 0.477605 0.569502 0.06390136 :BAN00070: 70 0.483061 0.574346 0.00177772 :BAN00071: 71 0.507696 0.598497 0.00000000 :BAN00072: 72 0.514008 0.604715 0.00000000 :BAN00073: 73 0.535140 0.631719 0.00000000 :BAN00074: 74 0.545383 0.634040 0.00000000 :BAN00075: 75 0.584727 0.693787 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2873 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0948 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2877 5.2115 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64515 0.28477 0.36038 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0974 0.0264 2.1552 2.1505 2.1211 1.4436 1.2865 1.5210 1.4062 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0218 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77926 -0.66578 1.44504 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21912 2.79214 0.50222 -0.28311 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060168 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76519 -0.85900 4.39480 4.37039 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.947073340 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138389736 Ry :2S 001: 2S -59.078555291 Ry :2PP001: 2P* -50.879811348 Ry :2P 001: 2P -49.964671760 Ry :3S 001: 3S -5.843074378 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138085848 Ry :2S 002: 2S -59.078119169 Ry :2PP002: 2P* -50.879394873 Ry :2P 002: 2P -49.964253565 Ry :3S 002: 3S -5.842458965 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.424 393.424 -0.160 0.000 :1S 003: 1S -858.596900826 Ry :2S 003: 2S -108.076545117 Ry :2PP003: 2P* -96.557035681 Ry :2P 003: 2P -93.875269505 Ry :3S 003: 3S -12.950529397 Ry :3PP003: 3P* -9.080119402 Ry :3P 003: 3P -8.710124629 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446289268 Ry :2S 004: 2S -430.952461969 Ry :2PP004: 2P* -406.070406658 Ry :2P 004: 2P -378.049176608 Ry :3S 004: 3S -90.137323523 Ry :3PP004: 3P* -79.674880953 Ry :3P 004: 3P -74.261416037 Ry :3DD004: 3D* -55.838278683 Ry :3D 004: 3D -54.682982842 Ry :4S 004: 4S -16.849752358 Ry :4PP004: 4P* -13.046252819 Ry :4P 004: 4P -11.908772672 Ry :4DD004: 4D* -5.687487784 Ry :4D 004: 4D -5.494390271 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107102 0.000000 14798.370711 14804.477813 :RTO002: 2 6.102861 0.000000 14798.374334 14804.477195 :RTO003: 3 40.476934 0.000000 34820.808458 34861.285392 :RTO004: 4 272.517493 0.000000 320142.191652 320414.709145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4285543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0462371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124391 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98839 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4099827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133896 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008878 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004002 :DIS : CHARGE DISTANCE ( 0.0069526 for atom 2 spin 1) 0.0023658 :BIG check (qbig,qrms,qtot) 0.232D-02 0.240D-02 0.237D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56635 DISTAN 0.123D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.310D-01 % :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.322D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Bounds 0.100D+00 0.200D+00 0.520D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.218 RED 0.999 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.192D-02 :DIRP : |BROYD|= 0.680D-04 |PRATT|= 0.316D-02 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.834D-02 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4100173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545748 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133868 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96105109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.832 -67.829 0.613 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.613 0.000 -67.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.613000000 0.000000000 -67.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91883 *10**21 V / m**2 V20 TOT/SRF= 0.79573 -0.02763 V22 TOT/SRF= -0.34325 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80267 0.00000 0.00000 -0.80267 0.00000 0.00000 0.00000 -0.11617 0.00000 0.00000 -0.11617 0.00000 0.00000 0.00000 0.91883 0.00000 0.00000 0.91883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74714 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92892 *10**21 V / m**2 V20 TOT/SRF= 0.80447 -0.02738 V22 TOT/SRF= -0.32278 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78724 0.00000 0.00000 -0.78724 0.00000 0.00000 0.00000 -0.14168 0.00000 0.00000 -0.14168 0.00000 0.00000 0.00000 0.92892 0.00000 0.00000 0.92892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69495 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42097 *10**21 V / m**2 V20 TOT/SRF= -0.13403 0.00158 V22 TOT/SRF= -0.34330 -0.00624 V22M TOT/SRF= 0.01397 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26592 0.01397 0.00000 -0.26620 0.00000 0.00000 0.01397 0.42069 0.00000 0.00000 0.42097 0.00000 0.00000 0.00000 -0.15477 0.00000 0.00000 -0.15477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0203 0.0000 -0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.26471 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81764 *10**21 V / m**2 V20 TOT/SRF= 3.83296 0.02138 V22 TOT/SRF= -6.60468 -0.03663 V22M TOT/SRF= 0.01028 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81763 0.01028 0.00000 -8.81764 0.00000 0.00000 0.01028 4.39172 0.00000 0.00000 4.39173 0.00000 0.00000 0.00000 4.42592 0.00000 0.00000 4.42592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.254 -461.253 0.810 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755065E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433284E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142012E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142012E-04 :DEN : DENSITY INTEGRALS = -24452.56099802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35694 -0.35694 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35694 -0.77793 v5,v5c,v5x -1.13486 -0.35694 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847934 -3.3838754 -3.3827347 -3.3821031 -3.3790376 :EIG00006: -3.3782115 -3.3769164 -3.3764335 -3.3736811 -3.3731028 :EIG00011: -3.3728610 -3.3723179 -2.0352127 -2.0351579 -2.0350209 :EIG00016: -2.0349955 -2.0349889 -2.0349430 -2.0348801 -2.0348728 :EIG00021: -2.0348634 -2.0348571 -2.0346430 -2.0346404 -2.0341438 :EIG00026: -2.0341289 -2.0340546 -2.0339201 -2.0338848 -2.0338295 :EIG00031: -2.0337561 -2.0337416 -1.4883584 -1.4788072 -0.4311972 :EIG00036: -0.4306236 -0.4256601 -0.3861017 -0.3804281 -0.3804021 :EIG00041: -0.3412604 -0.2411778 -0.2238314 -0.2039268 0.1549872 :EIG00046: 0.1714081 0.1816524 0.2740864 0.2860244 0.2873925 :EIG00051: 0.2954704 0.2988417 0.3251457 0.3384035 0.3543955 :EIG00056: 0.3546700 0.3701596 0.3708851 0.3833430 0.3876752 :EIG00061: 0.4287106 0.4313368 0.4336440 0.4401901 0.4523444 :EIG00066: 0.4543989 0.4718258 0.4729105 0.4917467 0.4928372 :EIG00071: 0.5140242 0.5357479 0.5452174 0.5879771 0.6937880 :EIG00076: 0.6999237 0.7008691 0.7536638 0.7666436 0.8228169 :EIG00081: 0.8278305 0.8535775 0.8788449 0.9339034 0.9341471 :EIG00086: 0.9368783 0.9401800 0.9514963 0.9723534 0.9803411 :EIG00091: 1.0271883 1.0994510 1.0995459 1.1024754 1.1049825 :EIG00096: 1.1240588 1.1334418 1.1537469 1.1544906 1.1563555 :EIG00101: 1.1597511 1.1620415 1.1620621 1.1741102 1.1778470 :EIG00106: 1.1808258 1.1888775 1.2079285 1.2081913 1.2377314 :EIG00111: 1.2602459 1.2724976 1.3127004 1.3774123 1.3774152 :EIG00116: 1.4448891 1.4463235 1.4819799 1.5002504 1.5057251 :EIG00121: 1.5094792 1.5305568 1.5422444 1.5606628 1.5609647 :EIG00126: 1.5630760 1.6002385 1.6137989 1.6338389 1.6394853 :EIG00131: 1.7235675 1.7307241 1.7603234 1.7958261 1.8688761 :EIG00136: 1.8798792 1.9235340 1.9352945 1.9368985 1.9977808 :EIG00141: 1.9979158 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386630 0.417048 2.00000000 :BAN00061: 61 0.399325 0.431788 2.00000000 :BAN00062: 62 0.413891 0.434798 2.00000000 :BAN00063: 63 0.415900 0.448793 2.00000000 :BAN00064: 64 0.417156 0.454083 2.00000000 :BAN00065: 65 0.424972 0.469220 2.00000000 :BAN00066: 66 0.426440 0.471867 2.00000000 :BAN00067: 67 0.436442 0.479335 2.00000000 :BAN00068: 68 0.437087 0.495402 1.93432117 :BAN00069: 69 0.477604 0.569502 0.06390151 :BAN00070: 70 0.483061 0.574346 0.00177732 :BAN00071: 71 0.507695 0.598497 0.00000000 :BAN00072: 72 0.514007 0.604716 0.00000000 :BAN00073: 73 0.535139 0.631719 0.00000000 :BAN00074: 74 0.545382 0.634040 0.00000000 :BAN00075: 75 0.584727 0.693788 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2873 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0948 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2877 5.2115 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64512 0.28501 0.36011 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0974 0.0264 2.1552 2.1505 2.1211 1.4437 1.2865 1.5210 1.4062 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0218 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77914 -0.66564 1.44478 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21909 2.79221 0.50221 -0.28312 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060167 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76519 -0.85901 4.39480 4.37039 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.947059056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138389090 Ry :2S 001: 2S -59.078554593 Ry :2PP001: 2P* -50.879810624 Ry :2P 001: 2P -49.964671039 Ry :3S 001: 3S -5.843074601 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138090181 Ry :2S 002: 2S -59.078123150 Ry :2PP002: 2P* -50.879398920 Ry :2P 002: 2P -49.964257606 Ry :3S 002: 3S -5.842461538 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.424 393.424 -0.182 0.000 :1S 003: 1S -858.596898939 Ry :2S 003: 2S -108.076543428 Ry :2PP003: 2P* -96.557033949 Ry :2P 003: 2P -93.875267780 Ry :3S 003: 3S -12.950528435 Ry :3PP003: 3P* -9.080118442 Ry :3P 003: 3P -8.710123683 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446289981 Ry :2S 004: 2S -430.952462596 Ry :2PP004: 2P* -406.070407307 Ry :2P 004: 2P -378.049177250 Ry :3S 004: 3S -90.137323908 Ry :3PP004: 3P* -79.674881350 Ry :3P 004: 3P -74.261416421 Ry :3DD004: 3D* -55.838279103 Ry :3D 004: 3D -54.682983258 Ry :4S 004: 4S -16.849752380 Ry :4PP004: 4P* -13.046252822 Ry :4P 004: 4P -11.908772650 Ry :4DD004: 4D* -5.687487706 Ry :4D 004: 4D -5.494390185 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107107 0.000000 14798.370701 14804.477808 :RTO002: 2 6.102865 0.000000 14798.374370 14804.477235 :RTO003: 3 40.476939 0.000000 34820.808436 34861.285375 :RTO004: 4 272.517504 0.000000 320142.191704 320414.709207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4285150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0462786 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124357 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98840 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4100173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545748 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133868 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008882 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003998 :DIS : CHARGE DISTANCE ( 0.0069150 for atom 2 spin 1) 0.0023591 :BIG check (qbig,qrms,qtot) 0.230D-02 0.238D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56644 DISTAN 0.122D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.309D-01 % :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.048 RED 0.996 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.759D-03 :DIRP : |BROYD|= 0.248D-04 |PRATT|= 0.300D-02 ANGLE= 154.0 DEGREES :DIRB : |BROYD|= 0.604D-04 |PRATT|= 0.828D-02 ANGLE= 113.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4100099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545758 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133869 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582375 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96105842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.832 -67.829 0.628 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.628 0.000 -67.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.628000000 0.000000000 -67.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91870 *10**21 V / m**2 V20 TOT/SRF= 0.79561 -0.02763 V22 TOT/SRF= -0.34320 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80254 0.00000 0.00000 -0.80254 0.00000 0.00000 0.00000 -0.11615 0.00000 0.00000 -0.11615 0.00000 0.00000 0.00000 0.91870 0.00000 0.00000 0.91870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74714 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92887 *10**21 V / m**2 V20 TOT/SRF= 0.80443 -0.02738 V22 TOT/SRF= -0.32275 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78718 0.00000 0.00000 -0.78718 0.00000 0.00000 0.00000 -0.14169 0.00000 0.00000 -0.14169 0.00000 0.00000 0.00000 0.92887 0.00000 0.00000 0.92887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69492 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42093 *10**21 V / m**2 V20 TOT/SRF= -0.13396 0.00158 V22 TOT/SRF= -0.34330 -0.00624 V22M TOT/SRF= 0.01393 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26596 0.01393 0.00000 -0.26624 0.00000 0.00000 0.01393 0.42065 0.00000 0.00000 0.42093 0.00000 0.00000 0.00000 -0.15469 0.00000 0.00000 -0.15469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0203 0.0000 -0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.26502 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17354E+00 :EFG004: EFG = -8.81769 *10**21 V / m**2 V20 TOT/SRF= 3.83299 0.02138 V22 TOT/SRF= -6.60471 -0.03663 V22M TOT/SRF= 0.01024 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81769 0.01024 0.00000 -8.81769 0.00000 0.00000 0.01024 4.39173 0.00000 0.00000 4.39174 0.00000 0.00000 0.00000 4.42595 0.00000 0.00000 4.42595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.247 -461.246 0.770 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755063E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755063E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433294E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141995E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141995E-04 :DEN : DENSITY INTEGRALS = -24452.56103464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35694 -0.35694 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60321 -0.60321 :VZERO:v0,v0c,v0x -1.13486 -0.35694 -0.77793 v5,v5c,v5x -1.13486 -0.35694 -0.77793 :VZERY:v0,v0c,v0x -1.41262 -0.60321 -0.80941 v5,v5c,v5x -1.41262 -0.60321 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19262 -0.65673 v5,v5c,v5x -0.46410 0.19262 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847927 -3.3838741 -3.3827340 -3.3821024 -3.3790369 :EIG00006: -3.3782102 -3.3769156 -3.3764327 -3.3736799 -3.3731016 :EIG00011: -3.3728595 -3.3723163 -2.0352137 -2.0351589 -2.0350219 :EIG00016: -2.0349965 -2.0349899 -2.0349440 -2.0348811 -2.0348738 :EIG00021: -2.0348644 -2.0348581 -2.0346440 -2.0346414 -2.0341448 :EIG00026: -2.0341299 -2.0340556 -2.0339211 -2.0338859 -2.0338305 :EIG00031: -2.0337571 -2.0337426 -1.4883585 -1.4788072 -0.4311974 :EIG00036: -0.4306238 -0.4256602 -0.3861018 -0.3804282 -0.3804023 :EIG00041: -0.3412606 -0.2411782 -0.2238317 -0.2039270 0.1549872 :EIG00046: 0.1714080 0.1816524 0.2740866 0.2860250 0.2873928 :EIG00051: 0.2954701 0.2988416 0.3251461 0.3384037 0.3543957 :EIG00056: 0.3546701 0.3701600 0.3708858 0.3833438 0.3876761 :EIG00061: 0.4287112 0.4313365 0.4336449 0.4401906 0.4523455 :EIG00066: 0.4543997 0.4718266 0.4729108 0.4917473 0.4928377 :EIG00071: 0.5140247 0.5357486 0.5452180 0.5879768 0.6937879 :EIG00076: 0.6999239 0.7008691 0.7536636 0.7666437 0.8228168 :EIG00081: 0.8278304 0.8535776 0.8788451 0.9339032 0.9341469 :EIG00086: 0.9368780 0.9401798 0.9514960 0.9723532 0.9803412 :EIG00091: 1.0271881 1.0994510 1.0995459 1.1024752 1.1049825 :EIG00096: 1.1240589 1.1334419 1.1537470 1.1544907 1.1563556 :EIG00101: 1.1597511 1.1620416 1.1620622 1.1741099 1.1778471 :EIG00106: 1.1808260 1.1888777 1.2079283 1.2081910 1.2377314 :EIG00111: 1.2602456 1.2724974 1.3127002 1.3774123 1.3774151 :EIG00116: 1.4448889 1.4463234 1.4819796 1.5002502 1.5057250 :EIG00121: 1.5094790 1.5305568 1.5422443 1.5606628 1.5609647 :EIG00126: 1.5630760 1.6002383 1.6137989 1.6338388 1.6394852 :EIG00131: 1.7235673 1.7307240 1.7603233 1.7958259 1.8688761 :EIG00136: 1.8798790 1.9235339 1.9352942 1.9368983 1.9977807 :EIG00141: 1.9979158 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386631 0.417049 2.00000000 :BAN00061: 61 0.399326 0.431789 2.00000000 :BAN00062: 62 0.413892 0.434799 2.00000000 :BAN00063: 63 0.415901 0.448794 2.00000000 :BAN00064: 64 0.417157 0.454084 2.00000000 :BAN00065: 65 0.424973 0.469220 2.00000000 :BAN00066: 66 0.426441 0.471868 2.00000000 :BAN00067: 67 0.436443 0.479336 2.00000000 :BAN00068: 68 0.437087 0.495402 1.93432106 :BAN00069: 69 0.477605 0.569502 0.06390128 :BAN00070: 70 0.483061 0.574347 0.00177766 :BAN00071: 71 0.507696 0.598497 0.00000000 :BAN00072: 72 0.514007 0.604716 0.00000000 :BAN00073: 73 0.535140 0.631719 0.00000000 :BAN00074: 74 0.545382 0.634040 0.00000000 :BAN00075: 75 0.584727 0.693788 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2873 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0948 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2877 5.2115 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64535 0.28497 0.36038 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0974 0.0264 2.1552 2.1505 2.1211 1.4436 1.2865 1.5210 1.4062 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0218 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77922 -0.66569 1.44490 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5311 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21910 2.79221 0.50222 -0.28311 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060168 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76519 -0.85903 4.39480 4.37040 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.947057799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138388584 Ry :2S 001: 2S -59.078554283 Ry :2PP001: 2P* -50.879810306 Ry :2P 001: 2P -49.964670721 Ry :3S 001: 3S -5.843073942 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138087293 Ry :2S 002: 2S -59.078120561 Ry :2PP002: 2P* -50.879396277 Ry :2P 002: 2P -49.964254968 Ry :3S 002: 3S -5.842460040 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.419 393.419 -0.159 0.000 :1S 003: 1S -858.596901108 Ry :2S 003: 2S -108.076545306 Ry :2PP003: 2P* -96.557035885 Ry :2P 003: 2P -93.875269708 Ry :3S 003: 3S -12.950529478 Ry :3PP003: 3P* -9.080119480 Ry :3P 003: 3P -8.710124704 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446288523 Ry :2S 004: 2S -430.952461288 Ry :2PP004: 2P* -406.070405966 Ry :2P 004: 2P -378.049175920 Ry :3S 004: 3S -90.137322915 Ry :3PP004: 3P* -79.674880341 Ry :3P 004: 3P -74.261415428 Ry :3DD004: 3D* -55.838278066 Ry :3D 004: 3D -54.682982226 Ry :4S 004: 4S -16.849751802 Ry :4PP004: 4P* -13.046252262 Ry :4P 004: 4P -11.908772114 Ry :4DD004: 4D* -5.687487221 Ry :4D 004: 4D -5.494389708 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107100 0.000000 14798.370703 14804.477803 :RTO002: 2 6.102865 0.000000 14798.374343 14804.477208 :RTO003: 3 40.476946 0.000000 34820.808462 34861.285408 :RTO004: 4 272.517491 0.000000 320142.191643 320414.709134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4285369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0462632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124385 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98840 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4100099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545758 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0554079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133869 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582375 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069299 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008859 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003993 :DIS : CHARGE DISTANCE ( 0.0069299 for atom 2 spin 1) 0.0023615 :BIG check (qbig,qrms,qtot) 0.231D-02 0.239D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56640 DISTAN 0.122D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.309D-01 % :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.293D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Bounds 0.100D+00 0.200D+00 0.824D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.932 RED 1.002 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.121D-02 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.288D-02 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.824D-02 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4101390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133739 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96105404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.830 -67.827 0.611 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.611 0.000 -67.827 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.611000000 0.000000000 -67.827000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51275E+00 :EFG001: EFG = 0.91861 *10**21 V / m**2 V20 TOT/SRF= 0.79554 -0.02763 V22 TOT/SRF= -0.34252 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80183 0.00000 0.00000 -0.80183 0.00000 0.00000 0.00000 -0.11678 0.00000 0.00000 -0.11678 0.00000 0.00000 0.00000 0.91861 0.00000 0.00000 0.91861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74575 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51314E+00 :EFG002: EFG = 0.92957 *10**21 V / m**2 V20 TOT/SRF= 0.80503 -0.02738 V22 TOT/SRF= -0.32271 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78749 0.00000 0.00000 -0.78749 0.00000 0.00000 0.00000 -0.14207 0.00000 0.00000 -0.14207 0.00000 0.00000 0.00000 0.92957 0.00000 0.00000 0.92957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69432 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29406E+00 :EFG003: EFG = 0.42126 *10**21 V / m**2 V20 TOT/SRF= -0.13490 0.00158 V22 TOT/SRF= -0.34310 -0.00624 V22M TOT/SRF= 0.01381 -0.00023 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26521 0.01381 0.00000 -0.26549 0.00000 0.00000 0.01381 0.42098 0.00000 0.00000 0.42126 0.00000 0.00000 0.00000 -0.15577 0.00000 0.00000 -0.15577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0201 0.0000 -0.0201 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.26046 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17355E+00 :EFG004: EFG = -8.81765 *10**21 V / m**2 V20 TOT/SRF= 3.83293 0.02138 V22 TOT/SRF= -6.60470 -0.03663 V22M TOT/SRF= 0.01039 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81764 0.01039 0.00000 -8.81765 0.00000 0.00000 0.01039 4.39175 0.00000 0.00000 4.39176 0.00000 0.00000 0.00000 4.42588 0.00000 0.00000 4.42588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.222 -461.221 0.746 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754986E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433261E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433261E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142065E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142065E-04 :DEN : DENSITY INTEGRALS = -24452.56123205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35694 -0.35694 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60322 -0.60322 :VZERO:v0,v0c,v0x -1.13487 -0.35694 -0.77793 v5,v5c,v5x -1.13487 -0.35694 -0.77793 :VZERY:v0,v0c,v0x -1.41263 -0.60322 -0.80941 v5,v5c,v5x -1.41263 -0.60322 -0.80941 :VZERX:v0,v0c,v0x -0.46410 0.19263 -0.65673 v5,v5c,v5x -0.46410 0.19263 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847926 -3.3838759 -3.3827374 -3.3821058 -3.3790368 :EIG00006: -3.3782121 -3.3769188 -3.3764358 -3.3736817 -3.3731033 :EIG00011: -3.3728639 -3.3723208 -2.0352142 -2.0351592 -2.0350223 :EIG00016: -2.0349970 -2.0349904 -2.0349442 -2.0348813 -2.0348740 :EIG00021: -2.0348647 -2.0348584 -2.0346442 -2.0346415 -2.0341451 :EIG00026: -2.0341302 -2.0340560 -2.0339214 -2.0338861 -2.0338308 :EIG00031: -2.0337574 -2.0337428 -1.4883547 -1.4788034 -0.4311933 :EIG00036: -0.4306199 -0.4256562 -0.3860977 -0.3804242 -0.3803985 :EIG00041: -0.3412580 -0.2411758 -0.2238294 -0.2039245 0.1549898 :EIG00046: 0.1714105 0.1816545 0.2740877 0.2860255 0.2873926 :EIG00051: 0.2954730 0.2988442 0.3251458 0.3384051 0.3543971 :EIG00056: 0.3546713 0.3701600 0.3708861 0.3833424 0.3876761 :EIG00061: 0.4287111 0.4313390 0.4336439 0.4401906 0.4523443 :EIG00066: 0.4543972 0.4718253 0.4729116 0.4917476 0.4928372 :EIG00071: 0.5140235 0.5357467 0.5452179 0.5879813 0.6937900 :EIG00076: 0.6999252 0.7008701 0.7536671 0.7666460 0.8228203 :EIG00081: 0.8278337 0.8535800 0.8788471 0.9339071 0.9341506 :EIG00086: 0.9368817 0.9401833 0.9515001 0.9723569 0.9803437 :EIG00091: 1.0271924 1.0994548 1.0995498 1.1024794 1.1049856 :EIG00096: 1.1240626 1.1334459 1.1537509 1.1544942 1.1563597 :EIG00101: 1.1597550 1.1620455 1.1620661 1.1741138 1.1778512 :EIG00106: 1.1808300 1.1888815 1.2079314 1.2081939 1.2377352 :EIG00111: 1.2602490 1.2725002 1.3127036 1.3774159 1.3774186 :EIG00116: 1.4448922 1.4463265 1.4819829 1.5002531 1.5057288 :EIG00121: 1.5094825 1.5305597 1.5422479 1.5606666 1.5609684 :EIG00126: 1.5630785 1.6002413 1.6138029 1.6338416 1.6394880 :EIG00131: 1.7235711 1.7307277 1.7603268 1.7958294 1.8688799 :EIG00136: 1.8798825 1.9235376 1.9352980 1.9369018 1.9977844 :EIG00141: 1.9979194 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386630 0.417048 2.00000000 :BAN00061: 61 0.399325 0.431787 2.00000000 :BAN00062: 62 0.413889 0.434799 2.00000000 :BAN00063: 63 0.415900 0.448792 2.00000000 :BAN00064: 64 0.417156 0.454082 2.00000000 :BAN00065: 65 0.424972 0.469220 2.00000000 :BAN00066: 66 0.426439 0.471866 2.00000000 :BAN00067: 67 0.436442 0.479335 2.00000000 :BAN00068: 68 0.437087 0.495402 1.93432193 :BAN00069: 69 0.477605 0.569504 0.06390063 :BAN00070: 70 0.483061 0.574348 0.00177745 :BAN00071: 71 0.507696 0.598499 0.00000000 :BAN00072: 72 0.514006 0.604717 0.00000000 :BAN00073: 73 0.535140 0.631720 0.00000000 :BAN00074: 74 0.545381 0.634041 0.00000000 :BAN00075: 75 0.584728 0.693790 0.00000000 Energy to separate low and high energystates: 0.10499 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2873 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0948 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2989 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2877 5.2115 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64642 0.28593 0.36049 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0975 0.0264 2.1552 2.1505 2.1211 1.4437 1.2865 1.5210 1.4062 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0218 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77876 -0.66541 1.44418 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813135 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21907 2.79235 0.50213 -0.28305 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060160 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76526 -0.85909 4.39481 4.37045 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.947025933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138390416 Ry :2S 001: 2S -59.078556665 Ry :2PP001: 2P* -50.879812609 Ry :2P 001: 2P -49.964673031 Ry :3S 001: 3S -5.843075999 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138090634 Ry :2S 002: 2S -59.078124274 Ry :2PP002: 2P* -50.879399950 Ry :2P 002: 2P -49.964258644 Ry :3S 002: 3S -5.842463237 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.403 393.403 -0.149 0.000 :1S 003: 1S -858.596902801 Ry :2S 003: 2S -108.076546433 Ry :2PP003: 2P* -96.557037102 Ry :2P 003: 2P -93.875270913 Ry :3S 003: 3S -12.950529952 Ry :3PP003: 3P* -9.080119935 Ry :3P 003: 3P -8.710125143 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446283729 Ry :2S 004: 2S -430.952456873 Ry :2PP004: 2P* -406.070401478 Ry :2P 004: 2P -378.049171457 Ry :3S 004: 3S -90.137319041 Ry :3PP004: 3P* -79.674876438 Ry :3P 004: 3P -74.261411553 Ry :3DD004: 3D* -55.838274121 Ry :3D 004: 3D -54.682978290 Ry :4S 004: 4S -16.849748421 Ry :4PP004: 4P* -13.046248887 Ry :4P 004: 4P -11.908768753 Ry :4DD004: 4D* -5.687483869 Ry :4D 004: 4D -5.494386359 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107099 0.000000 14798.370723 14804.477822 :RTO002: 2 6.102879 0.000000 14798.374362 14804.477241 :RTO003: 3 40.476999 0.000000 34820.808491 34861.285490 :RTO004: 4 272.517453 0.000000 320142.191560 320414.709013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4284289 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0463215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124333 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98842 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4101390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133739 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0068746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008788 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003968 :DIS : CHARGE DISTANCE ( 0.0068746 for atom 2 spin 1) 0.0023412 :BIG check (qbig,qrms,qtot) 0.229D-02 0.237D-02 0.234D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56667 DISTAN 0.121D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.307D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.284D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Bounds 0.101D+00 0.200D+00 0.353D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.843 RED 0.992 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.283D-02 :DIRP : |BROYD|= 0.614D-03 |PRATT|= 0.280D-02 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.885D-03 |PRATT|= 0.821D-02 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4105428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133336 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96107119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.821 -67.818 0.597 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.597 0.000 -67.818 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.597000000 0.000000000 -67.818000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51277E+00 :EFG001: EFG = 0.91829 *10**21 V / m**2 V20 TOT/SRF= 0.79526 -0.02763 V22 TOT/SRF= -0.34056 -0.00153 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79970 0.00000 0.00000 -0.79970 0.00000 0.00000 0.00000 -0.11859 0.00000 0.00000 -0.11859 0.00000 0.00000 0.00000 0.91829 0.00000 0.00000 0.91829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.74172 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51315E+00 :EFG002: EFG = 0.93154 *10**21 V / m**2 V20 TOT/SRF= 0.80673 -0.02738 V22 TOT/SRF= -0.32302 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78879 0.00000 0.00000 -0.78879 0.00000 0.00000 0.00000 -0.14275 0.00000 0.00000 -0.14275 0.00000 0.00000 0.00000 0.93154 0.00000 0.00000 0.93154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69352 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29407E+00 :EFG003: EFG = 0.42237 *10**21 V / m**2 V20 TOT/SRF= -0.13770 0.00158 V22 TOT/SRF= -0.34261 -0.00624 V22M TOT/SRF= 0.01343 -0.00022 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26311 0.01343 0.00000 -0.26338 0.00000 0.00000 0.01343 0.42211 0.00000 0.00000 0.42237 0.00000 0.00000 0.00000 -0.15900 0.00000 0.00000 -0.15900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0196 0.0000 -0.0196 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.24712 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17356E+00 :EFG004: EFG = -8.81757 *10**21 V / m**2 V20 TOT/SRF= 3.83267 0.02138 V22 TOT/SRF= -6.60477 -0.03663 V22M TOT/SRF= 0.01067 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81756 0.01067 0.00000 -8.81757 0.00000 0.00000 0.01067 4.39197 0.00000 0.00000 4.39198 0.00000 0.00000 0.00000 4.42559 0.00000 0.00000 4.42559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.164 -461.163 0.708 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754786E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754786E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433211E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433211E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142310E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142310E-04 :DEN : DENSITY INTEGRALS = -24452.56149384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35696 -0.35696 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60323 -0.60323 :VZERO:v0,v0c,v0x -1.13490 -0.35696 -0.77794 v5,v5c,v5x -1.13490 -0.35696 -0.77794 :VZERY:v0,v0c,v0x -1.41265 -0.60323 -0.80942 v5,v5c,v5x -1.41265 -0.60323 -0.80942 :VZERX:v0,v0c,v0x -0.46411 0.19263 -0.65673 v5,v5c,v5x -0.46411 0.19263 -0.65673 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847927 -3.3838827 -3.3827475 -3.3821159 -3.3790366 :EIG00006: -3.3782195 -3.3769281 -3.3764452 -3.3736872 -3.3731087 :EIG00011: -3.3728779 -3.3723349 -2.0352149 -2.0351591 -2.0350230 :EIG00016: -2.0349977 -2.0349911 -2.0349440 -2.0348812 -2.0348739 :EIG00021: -2.0348646 -2.0348583 -2.0346440 -2.0346413 -2.0341451 :EIG00026: -2.0341304 -2.0340564 -2.0339218 -2.0338858 -2.0338310 :EIG00031: -2.0337574 -2.0337427 -1.4883444 -1.4787931 -0.4311816 :EIG00036: -0.4306086 -0.4256446 -0.3860860 -0.3804128 -0.3803876 :EIG00041: -0.3412495 -0.2411678 -0.2238219 -0.2039166 0.1549978 :EIG00046: 0.1714186 0.1816613 0.2740911 0.2860272 0.2873928 :EIG00051: 0.2954823 0.2988526 0.3251448 0.3384096 0.3544018 :EIG00056: 0.3546753 0.3701606 0.3708868 0.3833383 0.3876762 :EIG00061: 0.4287110 0.4313472 0.4336407 0.4401907 0.4523400 :EIG00066: 0.4543900 0.4718211 0.4729140 0.4917484 0.4928362 :EIG00071: 0.5140194 0.5357409 0.5452172 0.5879954 0.6937969 :EIG00076: 0.6999294 0.7008738 0.7536784 0.7666534 0.8228310 :EIG00081: 0.8278438 0.8535876 0.8788535 0.9339189 0.9341621 :EIG00086: 0.9368931 0.9401940 0.9515127 0.9723681 0.9803514 :EIG00091: 1.0272051 1.0994655 1.0995605 1.1024917 1.1049957 :EIG00096: 1.1240729 1.1334571 1.1537614 1.1545037 1.1563705 :EIG00101: 1.1597657 1.1620559 1.1620766 1.1741254 1.1778620 :EIG00106: 1.1808407 1.1888919 1.2079413 1.2082032 1.2377456 :EIG00111: 1.2602597 1.2725092 1.3127144 1.3774264 1.3774288 :EIG00116: 1.4449025 1.4463360 1.4819934 1.5002627 1.5057406 :EIG00121: 1.5094934 1.5305689 1.5422590 1.5606775 1.5609794 :EIG00126: 1.5630864 1.6002508 1.6138146 1.6338504 1.6394970 :EIG00131: 1.7235828 1.7307388 1.7603376 1.7958406 1.8688918 :EIG00136: 1.8798936 1.9235487 1.9353100 1.9369129 1.9977958 :EIG00141: 1.9979310 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386625 0.417047 2.00000000 :BAN00061: 61 0.399325 0.431783 2.00000000 :BAN00062: 62 0.413883 0.434800 2.00000000 :BAN00063: 63 0.415898 0.448787 2.00000000 :BAN00064: 64 0.417152 0.454074 2.00000000 :BAN00065: 65 0.424968 0.469218 2.00000000 :BAN00066: 66 0.426436 0.471862 2.00000000 :BAN00067: 67 0.436439 0.479331 2.00000000 :BAN00068: 68 0.437085 0.495403 1.93432374 :BAN00069: 69 0.477607 0.569511 0.06389982 :BAN00070: 70 0.483063 0.574354 0.00177645 :BAN00071: 71 0.507698 0.598504 0.00000000 :BAN00072: 72 0.514002 0.604723 0.00000000 :BAN00073: 73 0.535139 0.631723 0.00000000 :BAN00074: 74 0.545375 0.634044 0.00000000 :BAN00075: 75 0.584731 0.693797 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2874 0.0264 2.1516 2.1558 2.1236 1.1349 1.0590 1.0224 1.0949 0.9762 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0621 -3.3400 0.0758 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3689 0.2878 5.2116 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.64951 0.28873 0.36079 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950333 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0976 0.0264 2.1552 2.1505 2.1211 1.4437 1.2865 1.5210 1.4063 1.4401 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0756 -0.2824 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0219 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77722 -0.66481 1.44203 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5522 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2850 1.5710 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21896 2.79279 0.50186 -0.28290 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060140 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76546 -0.85925 4.39484 4.37062 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.946900632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138397870 Ry :2S 001: 2S -59.078565234 Ry :2PP001: 2P* -50.879821041 Ry :2P 001: 2P -49.964681475 Ry :3S 001: 3S -5.843082061 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138100762 Ry :2S 002: 2S -59.078136114 Ry :2PP002: 2P* -50.879411590 Ry :2P 002: 2P -49.964270300 Ry :3S 002: 3S -5.842473659 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.367 393.367 -0.138 0.000 :1S 003: 1S -858.596906929 Ry :2S 003: 2S -108.076548863 Ry :2PP003: 2P* -96.557039792 Ry :2P 003: 2P -93.875273571 Ry :3S 003: 3S -12.950530642 Ry :3PP003: 3P* -9.080120567 Ry :3P 003: 3P -8.710125726 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446275744 Ry :2S 004: 2S -430.952449362 Ry :2PP004: 2P* -406.070393892 Ry :2P 004: 2P -378.049163897 Ry :3S 004: 3S -90.137311882 Ry :3PP004: 3P* -79.674869260 Ry :3P 004: 3P -74.261404390 Ry :3DD004: 3D* -55.838266928 Ry :3D 004: 3D -54.682971103 Ry :4S 004: 4S -16.849741185 Ry :4PP004: 4P* -13.046241610 Ry :4P 004: 4P -11.908761434 Ry :4DD004: 4D* -5.687476399 Ry :4D 004: 4D -5.494378869 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107096 0.000000 14798.370813 14804.477909 :RTO002: 2 6.102919 0.000000 14798.374417 14804.477336 :RTO003: 3 40.477157 0.000000 34820.808572 34861.285729 :RTO004: 4 272.517443 0.000000 320142.191545 320414.708988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4280884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0465144 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8124156 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0577376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98848 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4105428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133336 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0066918 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003877 :DIS : CHARGE DISTANCE ( 0.0066918 for atom 2 spin 1) 0.0022775 :BIG check (qbig,qrms,qtot) 0.223D-02 0.230D-02 0.228D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56754 DISTAN 0.118D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.298D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.284D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Bounds 0.104D+00 0.200D+00 0.165D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 2.838 RED 0.973 PRED 0.003 NEXT 0.006 :INFO : DMIXM and Projections 0.104D+00 0.607D-02 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.280D-02 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.199D-02 |PRATT|= 0.820D-02 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4114511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552380 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132431 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96112559 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.798 -67.796 0.570 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.570 0.000 -67.796 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.570000000 0.000000000 -67.796000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51280E+00 :EFG001: EFG = 0.91769 *10**21 V / m**2 V20 TOT/SRF= 0.79474 -0.02763 V22 TOT/SRF= -0.33640 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79525 0.00000 0.00000 -0.79525 0.00000 0.00000 0.00000 -0.12244 0.00000 0.00000 -0.12244 0.00000 0.00000 0.00000 0.91769 0.00000 0.00000 0.91769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73316 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51317E+00 :EFG002: EFG = 0.93575 *10**21 V / m**2 V20 TOT/SRF= 0.81039 -0.02738 V22 TOT/SRF= -0.32416 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79203 0.00000 0.00000 -0.79203 0.00000 0.00000 0.00000 -0.14372 0.00000 0.00000 -0.14372 0.00000 0.00000 0.00000 0.93575 0.00000 0.00000 0.93575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69282 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29410E+00 :EFG003: EFG = 0.42499 *10**21 V / m**2 V20 TOT/SRF= -0.14387 0.00156 V22 TOT/SRF= -0.34170 -0.00624 V22M TOT/SRF= 0.01254 -0.00022 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25863 0.01254 0.00000 -0.25886 0.00000 0.00000 0.01254 0.42476 0.00000 0.00000 0.42499 0.00000 0.00000 0.00000 -0.16613 0.00000 0.00000 -0.16613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0183 0.0000 -0.0183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.21819 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17360E+00 :EFG004: EFG = -8.81747 *10**21 V / m**2 V20 TOT/SRF= 3.83201 0.02138 V22 TOT/SRF= -6.60505 -0.03663 V22M TOT/SRF= 0.01108 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81746 0.01108 0.00000 -8.81747 0.00000 0.00000 0.01108 4.39264 0.00000 0.00000 4.39265 0.00000 0.00000 0.00000 4.42482 0.00000 0.00000 4.42482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 461.070 -461.070 0.684 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433155E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142897E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142897E-04 :DEN : DENSITY INTEGRALS = -24452.56190311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35701 -0.35701 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60326 -0.60326 :VZERO:v0,v0c,v0x -1.13497 -0.35701 -0.77796 v5,v5c,v5x -1.13497 -0.35701 -0.77796 :VZERY:v0,v0c,v0x -1.41269 -0.60326 -0.80943 v5,v5c,v5x -1.41269 -0.60326 -0.80943 :VZERX:v0,v0c,v0x -0.46411 0.19263 -0.65674 v5,v5c,v5x -0.46411 0.19263 -0.65674 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847922 -3.3838991 -3.3827684 -3.3821368 -3.3790352 :EIG00006: -3.3782369 -3.3769476 -3.3764647 -3.3736986 -3.3731196 :EIG00011: -3.3729088 -3.3723664 -2.0352155 -2.0351579 -2.0350237 :EIG00016: -2.0349983 -2.0349917 -2.0349425 -2.0348798 -2.0348727 :EIG00021: -2.0348634 -2.0348571 -2.0346426 -2.0346399 -2.0341441 :EIG00026: -2.0341299 -2.0340564 -2.0339217 -2.0338844 -2.0338305 :EIG00031: -2.0337565 -2.0337413 -1.4883220 -1.4787709 -0.4311557 :EIG00036: -0.4305839 -0.4256190 -0.3860602 -0.3803877 -0.3803637 :EIG00041: -0.3412302 -0.2411496 -0.2238045 -0.2038986 0.1550162 :EIG00046: 0.1714372 0.1816770 0.2740991 0.2860311 0.2873940 :EIG00051: 0.2955037 0.2988721 0.3251429 0.3384201 0.3544128 :EIG00056: 0.3546846 0.3701626 0.3708882 0.3833301 0.3876762 :EIG00061: 0.4287112 0.4313659 0.4336341 0.4401914 0.4523304 :EIG00066: 0.4543749 0.4718122 0.4729197 0.4917503 0.4928346 :EIG00071: 0.5140108 0.5357290 0.5452157 0.5880272 0.6938129 :EIG00076: 0.6999390 0.7008828 0.7537039 0.7666704 0.8228551 :EIG00081: 0.8278664 0.8536047 0.8788680 0.9339451 0.9341879 :EIG00086: 0.9369189 0.9402184 0.9515409 0.9723933 0.9803689 :EIG00091: 1.0272333 1.0994885 1.0995840 1.1025194 1.1050186 :EIG00096: 1.1240950 1.1334809 1.1537838 1.1545242 1.1563935 :EIG00101: 1.1597886 1.1620782 1.1620993 1.1741515 1.1778848 :EIG00106: 1.1808632 1.1889138 1.2079635 1.2082245 1.2377683 :EIG00111: 1.2602844 1.2725295 1.3127390 1.3774494 1.3774512 :EIG00116: 1.4449257 1.4463574 1.4820172 1.5002848 1.5057666 :EIG00121: 1.5095179 1.5305895 1.5422838 1.5607016 1.5610037 :EIG00126: 1.5631045 1.6002728 1.6138403 1.6338704 1.6395174 :EIG00131: 1.7236094 1.7307638 1.7603621 1.7958659 1.8689186 :EIG00136: 1.8799186 1.9235733 1.9353368 1.9369385 1.9978213 :EIG00141: 1.9979571 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386617 0.417046 2.00000000 :BAN00061: 61 0.399324 0.431775 2.00000000 :BAN00062: 62 0.413870 0.434802 2.00000000 :BAN00063: 63 0.415892 0.448775 2.00000000 :BAN00064: 64 0.417144 0.454059 2.00000000 :BAN00065: 65 0.424961 0.469214 2.00000000 :BAN00066: 66 0.426429 0.471854 2.00000000 :BAN00067: 67 0.436433 0.479324 2.00000000 :BAN00068: 68 0.437081 0.495406 1.93432701 :BAN00069: 69 0.477611 0.569527 0.06389915 :BAN00070: 70 0.483066 0.574368 0.00177383 :BAN00071: 71 0.507702 0.598516 0.00000000 :BAN00072: 72 0.513994 0.604735 0.00000000 :BAN00073: 73 0.535137 0.631730 0.00000000 :BAN00074: 74 0.545364 0.634051 0.00000000 :BAN00075: 75 0.584736 0.693813 0.00000000 Energy to separate low and high energystates: 0.10502 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.149321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4310 5.2876 0.0264 2.1516 2.1558 2.1236 1.1350 1.0590 1.0225 1.0950 0.9761 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0621 -3.3400 0.0758 -0.2823 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2525 0.3689 0.2878 5.2118 0.4254 0.0202 0.3290 VXX VYY VZZ UP TO R :VZZ001: -0.65598 0.29472 0.36126 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4268 7.0979 0.0264 2.1552 2.1505 2.1211 1.4438 1.2865 1.5211 1.4063 1.4402 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3394 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3648 0.2890 7.0223 0.3986 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.77362 -0.66367 1.43729 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588510.0172 0.0103 0.5294 0.5280 0.5310 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1185 -0.2596 0.0175 -0.3869 9.9596 -2.0344 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2850 1.5709 0.2895 0.0576 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21870 2.79379 0.50128 -0.28259 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060097 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0470 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1906 0.2845 0.2002 0.3433 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76586 -0.85957 4.39489 4.37096 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.946551533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138412918 Ry :2S 001: 2S -59.078582431 Ry :2PP001: 2P* -50.879837982 Ry :2P 001: 2P -49.964698437 Ry :3S 001: 3S -5.843093720 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138123132 Ry :2S 002: 2S -59.078162889 Ry :2PP002: 2P* -50.879437835 Ry :2P 002: 2P -49.964296589 Ry :3S 002: 3S -5.842497566 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.310 393.310 -0.150 0.000 :1S 003: 1S -858.596914273 Ry :2S 003: 2S -108.076552607 Ry :2PP003: 2P* -96.557044073 Ry :2P 003: 2P -93.875277783 Ry :3S 003: 3S -12.950531208 Ry :3PP003: 3P* -9.080121005 Ry :3P 003: 3P -8.710126070 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446264656 Ry :2S 004: 2S -430.952438583 Ry :2PP004: 2P* -406.070383105 Ry :2P 004: 2P -378.049153115 Ry :3S 004: 3S -90.137300442 Ry :3PP004: 3P* -79.674857850 Ry :3P 004: 3P -74.261392938 Ry :3DD004: 3D* -55.838255614 Ry :3D 004: 3D -54.682959774 Ry :4S 004: 4S -16.849727829 Ry :4PP004: 4P* -13.046228094 Ry :4P 004: 4P -11.908747733 Ry :4DD004: 4D* -5.687462171 Ry :4D 004: 4D -5.494364566 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107094 0.000000 14798.371006 14804.478100 :RTO002: 2 6.103011 0.000000 14798.374531 14804.477543 :RTO003: 3 40.477506 0.000000 34820.808733 34861.286239 :RTO004: 4 272.517523 0.000000 320142.191771 320414.709294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4273286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0469722 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8123758 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98862 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4114511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552380 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132431 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0062607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008120 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003660 :DIS : CHARGE DISTANCE ( 0.0062607 for atom 2 spin 1) 0.0021348 :BIG check (qbig,qrms,qtot) 0.209D-02 0.216D-02 0.213D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56954 DISTAN 0.111D-01 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.279D-01 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.280D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Bounds 0.111D+00 0.200D+00 0.205D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 2.800 RED 0.936 PRED 0.006 NEXT 0.049 :INFO : DMIXM and Projections 0.111D+00 0.488D-01 :DIRP : |BROYD|= 0.201D-01 |PRATT|= 0.277D-02 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.289D-01 |PRATT|= 0.819D-02 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4247721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536687 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119104 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96124731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.762 -67.760 0.534 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.534 0.000 -67.760 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.534000000 0.000000000 -67.760000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.90959 *10**21 V / m**2 V20 TOT/SRF= 0.78773 -0.02766 V22 TOT/SRF= -0.27619 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73099 0.00000 0.00000 -0.73099 0.00000 0.00000 0.00000 -0.17860 0.00000 0.00000 -0.17860 0.00000 0.00000 0.00000 0.90959 0.00000 0.00000 0.90959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60729 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51347E+00 :EFG002: EFG = 0.99858 *10**21 V / m**2 V20 TOT/SRF= 0.86480 -0.02737 V22 TOT/SRF= -0.34204 -0.00129 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84133 0.00000 0.00000 -0.84133 0.00000 0.00000 0.00000 -0.15725 0.00000 0.00000 -0.15725 0.00000 0.00000 0.00000 0.99858 0.00000 0.00000 0.99858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68506 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29450E+00 :EFG003: EFG = 0.46426 *10**21 V / m**2 V20 TOT/SRF= -0.23380 0.00130 V22 TOT/SRF= -0.32927 -0.00620 V22M TOT/SRF= -0.00114 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19429 -0.00114 0.00000 -0.19429 0.00000 0.00000 -0.00114 0.46425 0.00000 0.00000 0.46426 0.00000 0.00000 0.00000 -0.26997 0.00000 0.00000 -0.26997 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0017 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.16301 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17409E+00 :EFG004: EFG = -8.81670 *10**21 V / m**2 V20 TOT/SRF= 3.82193 0.02136 V22 TOT/SRF= -6.61009 -0.03671 V22M TOT/SRF= 0.01562 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81668 0.01562 0.00000 -8.81670 0.00000 0.00000 0.01562 4.40349 0.00000 0.00000 4.40351 0.00000 0.00000 0.00000 4.41319 0.00000 0.00000 4.41319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.900 -459.900 0.477 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748735E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432779E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151636E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151636E-04 :DEN : DENSITY INTEGRALS = -24452.57002592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35769 -0.35769 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60373 -0.60373 :VZERO:v0,v0c,v0x -1.13597 -0.35769 -0.77828 v5,v5c,v5x -1.13597 -0.35769 -0.77828 :VZERY:v0,v0c,v0x -1.41340 -0.60373 -0.80967 v5,v5c,v5x -1.41340 -0.60373 -0.80967 :VZERX:v0,v0c,v0x -0.46423 0.19267 -0.65690 v5,v5c,v5x -0.46423 0.19267 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848048 -3.3841062 -3.3830680 -3.3824373 -3.3790341 :EIG00006: -3.3784622 -3.3772216 -3.3767386 -3.3739080 -3.3733230 :EIG00011: -3.3733122 -3.3727765 -2.0352241 -2.0351402 -2.0350323 :EIG00016: -2.0350070 -2.0350004 -2.0349212 -2.0348595 -2.0348541 :EIG00021: -2.0348458 -2.0348395 -2.0346213 -2.0346187 -2.0341312 :EIG00026: -2.0341231 -2.0340574 -2.0339211 -2.0338610 -2.0338210 :EIG00031: -2.0337409 -2.0337196 -1.4879859 -1.4784373 -0.4307686 :EIG00036: -0.4302130 -0.4252382 -0.3856767 -0.3800127 -0.3800062 :EIG00041: -0.3409480 -0.2408833 -0.2235509 -0.2036345 0.1552844 :EIG00046: 0.1717116 0.1819068 0.2742194 0.2860885 0.2874136 :EIG00051: 0.2958195 0.2991591 0.3251189 0.3385758 0.3545736 :EIG00056: 0.3548220 0.3701943 0.3709108 0.3832126 0.3876801 :EIG00061: 0.4287172 0.4316423 0.4335397 0.4402079 0.4521929 :EIG00066: 0.4541600 0.4716890 0.4730089 0.4917828 0.4928152 :EIG00071: 0.5138909 0.5355604 0.5451967 0.5884995 0.6940497 :EIG00076: 0.7000829 0.7010188 0.7540787 0.7669243 0.8232136 :EIG00081: 0.8282023 0.8538577 0.8790829 0.9343332 0.9345706 :EIG00086: 0.9373009 0.9405808 0.9519618 0.9727664 0.9806260 :EIG00091: 1.0276540 1.0998343 1.0999363 1.1029313 1.1053552 :EIG00096: 1.1244265 1.1338383 1.1541201 1.1548304 1.1567396 :EIG00101: 1.1601315 1.1624119 1.1624382 1.1745392 1.1782272 :EIG00106: 1.1812013 1.1892433 1.2082906 1.2085378 1.2381070 :EIG00111: 1.2606499 1.2728289 1.3131028 1.3777826 1.3777901 :EIG00116: 1.4452688 1.4466720 1.4823673 1.5006101 1.5061518 :EIG00121: 1.5098782 1.5308943 1.5426490 1.5610597 1.5613667 :EIG00126: 1.5633716 1.6005966 1.6142228 1.6341643 1.6398146 :EIG00131: 1.7240014 1.7311342 1.7607234 1.7962367 1.8693117 :EIG00136: 1.8802864 1.9239378 1.9357313 1.9373158 1.9981964 :EIG00141: 1.9983406 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386563 0.417018 2.00000000 :BAN00061: 61 0.399314 0.431654 2.00000000 :BAN00062: 62 0.413677 0.434834 2.00000000 :BAN00063: 63 0.415806 0.448610 2.00000000 :BAN00064: 64 0.417029 0.453845 2.00000000 :BAN00065: 65 0.424861 0.469107 2.00000000 :BAN00066: 66 0.426328 0.471738 2.00000000 :BAN00067: 67 0.436349 0.479228 2.00000000 :BAN00068: 68 0.437028 0.495445 1.93438760 :BAN00069: 69 0.477680 0.569748 0.06387500 :BAN00070: 70 0.483118 0.574572 0.00173740 :BAN00071: 71 0.507762 0.598701 0.00000000 :BAN00072: 72 0.513874 0.604920 0.00000000 :BAN00073: 73 0.535115 0.631836 0.00000000 :BAN00074: 74 0.545207 0.634159 0.00000000 :BAN00075: 75 0.584821 0.694050 0.00000000 Energy to separate low and high energystates: 0.10528 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48375 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151825 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2903 0.0264 2.1516 2.1558 2.1235 1.1354 1.0594 1.0232 1.0968 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2526 0.3688 0.2879 5.2145 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74882 0.38275 0.36607 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1026 0.0264 2.1552 2.1504 2.1211 1.4452 1.2870 1.5213 1.4074 1.4416 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0268 0.3985 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.71966 -0.64673 1.36639 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812547 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3865 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2851 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21621 2.80741 0.49308 -0.27687 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059498 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3979 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2803 0.1905 0.2847 0.1996 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77086 -0.86357 4.39607 4.37479 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.941045314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138631622 Ry :2S 001: 2S -59.078834189 Ry :2PP001: 2P* -50.880085901 Ry :2P 001: 2P -49.964946669 Ry :3S 001: 3S -5.843264100 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138426220 Ry :2S 002: 2S -59.078534170 Ry :2PP002: 2P* -50.879800731 Ry :2P 002: 2P -49.964660176 Ry :3S 002: 3S -5.842834827 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.588 392.587 -0.389 0.000 :1S 003: 1S -858.597018323 Ry :2S 003: 2S -108.076604260 Ry :2PP003: 2P* -96.557103458 Ry :2P 003: 2P -93.875336190 Ry :3S 003: 3S -12.950538890 Ry :3PP003: 3P* -9.080126833 Ry :3P 003: 3P -8.710130560 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446088980 Ry :2S 004: 2S -430.952267789 Ry :2PP004: 2P* -406.070212101 Ry :2P 004: 2P -378.048982215 Ry :3S 004: 3S -90.137120910 Ry :3PP004: 3P* -79.674678718 Ry :3P 004: 3P -74.261213232 Ry :3DD004: 3D* -55.838077803 Ry :3D 004: 3D -54.682781767 Ry :4S 004: 4S -16.849521675 Ry :4PP004: 4P* -13.046019693 Ry :4P 004: 4P -11.908536743 Ry :4DD004: 4D* -5.687243702 Ry :4D 004: 4D -5.494145038 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107130 0.000000 14798.373778 14804.480908 :RTO002: 2 6.104344 0.000000 14798.376018 14804.480362 :RTO003: 3 40.482686 0.000000 34820.811029 34861.293716 :RTO004: 4 272.518712 0.000000 320142.194870 320414.713581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4162280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0534755 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118027 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99065 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4247721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119104 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000395 :DIS : CHARGE DISTANCE ( 0.0002385 for atom 1 spin 1) 0.0001346 :BIG check (qbig,qrms,qtot) 0.795D-04 0.105D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60271 DISTAN 0.724D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.127D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.273D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Bounds 0.222D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.734 RED 0.048 PRED 0.049 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.308D-03 |PRATT|= 0.162D-03 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.491D-03 |PRATT|= 0.361D-03 ANGLE= 23.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4249431 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536429 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118888 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96305054 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.313 -67.313 0.088 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.088 0.000 -67.313 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.088000000 0.000000000 -67.313000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.91013 *10**21 V / m**2 V20 TOT/SRF= 0.78819 -0.02766 V22 TOT/SRF= -0.27630 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73136 0.00000 0.00000 -0.73136 0.00000 0.00000 0.00000 -0.17877 0.00000 0.00000 -0.17877 0.00000 0.00000 0.00000 0.91013 0.00000 0.00000 0.91013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60716 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51347E+00 :EFG002: EFG = 0.99953 *10**21 V / m**2 V20 TOT/SRF= 0.86562 -0.02738 V22 TOT/SRF= -0.34329 -0.00129 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84306 0.00000 0.00000 -0.84306 0.00000 0.00000 0.00000 -0.15648 0.00000 0.00000 -0.15648 0.00000 0.00000 0.00000 0.99953 0.00000 0.00000 0.99953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68690 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29450E+00 :EFG003: EFG = 0.46539 *10**21 V / m**2 V20 TOT/SRF= -0.23451 0.00130 V22 TOT/SRF= -0.32999 -0.00621 V22M TOT/SRF= -0.00175 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19460 -0.00175 0.00000 -0.19460 0.00000 0.00000 -0.00175 0.46538 0.00000 0.00000 0.46539 0.00000 0.00000 0.00000 -0.27079 0.00000 0.00000 -0.27079 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0026 0.0000 0.0026 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16370 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17410E+00 :EFG004: EFG = -8.81706 *10**21 V / m**2 V20 TOT/SRF= 3.82136 0.02136 V22 TOT/SRF= -6.61078 -0.03671 V22M TOT/SRF= 0.01457 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81704 0.01457 0.00000 -8.81706 0.00000 0.00000 0.01457 4.40452 0.00000 0.00000 4.40453 0.00000 0.00000 0.00000 4.41253 0.00000 0.00000 4.41253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.036 -460.036 0.576 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749537E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749537E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748884E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433115E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151856E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151856E-04 :DEN : DENSITY INTEGRALS = -24452.57221478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35771 -0.35771 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60374 -0.60374 :VZERO:v0,v0c,v0x -1.13599 -0.35771 -0.77828 v5,v5c,v5x -1.13599 -0.35771 -0.77828 :VZERY:v0,v0c,v0x -1.41341 -0.60374 -0.80967 v5,v5c,v5x -1.41341 -0.60374 -0.80967 :VZERX:v0,v0c,v0x -0.46423 0.19267 -0.65690 v5,v5c,v5x -0.46423 0.19267 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847938 -3.3841061 -3.3830592 -3.3824284 -3.3790218 :EIG00006: -3.3784634 -3.3772161 -3.3767331 -3.3739030 -3.3733177 :EIG00011: -3.3733125 -3.3727771 -2.0352225 -2.0351381 -2.0350308 :EIG00016: -2.0350054 -2.0349988 -2.0349194 -2.0348576 -2.0348521 :EIG00021: -2.0348437 -2.0348374 -2.0346195 -2.0346169 -2.0341295 :EIG00026: -2.0341215 -2.0340559 -2.0339196 -2.0338589 -2.0338190 :EIG00031: -2.0337389 -2.0337175 -1.4879752 -1.4784267 -0.4307574 :EIG00036: -0.4302020 -0.4252289 -0.3856667 -0.3800016 -0.3799952 :EIG00041: -0.3409448 -0.2408797 -0.2235479 -0.2036305 0.1552882 :EIG00046: 0.1717171 0.1819106 0.2742243 0.2860916 0.2874178 :EIG00051: 0.2958261 0.2991648 0.3251237 0.3385804 0.3545774 :EIG00056: 0.3548257 0.3701984 0.3709141 0.3832163 0.3876833 :EIG00061: 0.4287217 0.4316469 0.4335425 0.4402143 0.4521961 :EIG00066: 0.4541645 0.4716948 0.4730147 0.4917869 0.4928198 :EIG00071: 0.5138968 0.5355652 0.5452009 0.5885104 0.6940553 :EIG00076: 0.7000880 0.7010249 0.7540846 0.7669317 0.8232220 :EIG00081: 0.8282098 0.8538631 0.8790881 0.9343410 0.9345787 :EIG00086: 0.9373092 0.9405898 0.9519730 0.9727745 0.9806313 :EIG00091: 1.0276648 1.0998452 1.0999474 1.1029426 1.1053611 :EIG00096: 1.1244369 1.1338492 1.1541315 1.1548395 1.1567509 :EIG00101: 1.1601420 1.1624216 1.1624480 1.1745489 1.1782384 :EIG00106: 1.1812128 1.1892542 1.2082961 1.2085437 1.2381167 :EIG00111: 1.2606581 1.2728343 1.3131110 1.3777898 1.3777975 :EIG00116: 1.4452761 1.4466770 1.4823731 1.5006159 1.5061594 :EIG00121: 1.5098833 1.5309001 1.5426552 1.5610686 1.5613760 :EIG00126: 1.5633769 1.6006023 1.6142321 1.6341684 1.6398177 :EIG00131: 1.7240087 1.7311430 1.7607303 1.7962421 1.8693174 :EIG00136: 1.8802921 1.9239459 1.9357376 1.9373236 1.9982025 :EIG00141: 1.9983470 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386566 0.417023 2.00000000 :BAN00061: 61 0.399318 0.431657 2.00000000 :BAN00062: 62 0.413671 0.434838 2.00000000 :BAN00063: 63 0.415809 0.448615 2.00000000 :BAN00064: 64 0.417031 0.453850 2.00000000 :BAN00065: 65 0.424864 0.469114 2.00000000 :BAN00066: 66 0.426331 0.471747 2.00000000 :BAN00067: 67 0.436354 0.479233 2.00000000 :BAN00068: 68 0.437030 0.495451 1.93439073 :BAN00069: 69 0.477686 0.569754 0.06387228 :BAN00070: 70 0.483124 0.574580 0.00173699 :BAN00071: 71 0.507766 0.598707 0.00000000 :BAN00072: 72 0.513880 0.604927 0.00000000 :BAN00073: 73 0.535119 0.631841 0.00000000 :BAN00074: 74 0.545211 0.634164 0.00000000 :BAN00075: 75 0.584826 0.694055 0.00000000 Energy to separate low and high energystates: 0.10529 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2900 0.0264 2.1516 2.1558 2.1235 1.1354 1.0594 1.0231 1.0967 0.9754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2526 0.3688 0.2879 5.2142 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74822 0.38328 0.36494 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1028 0.0264 2.1552 2.1504 2.1211 1.4453 1.2870 1.5214 1.4075 1.4417 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0271 0.3985 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.71901 -0.64588 1.36489 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812560 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2851 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21616 2.80836 0.49323 -0.27708 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059492 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3979 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2803 0.1905 0.2847 0.1996 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77053 -0.86373 4.39599 4.37454 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.940448121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138601786 Ry :2S 001: 2S -59.078806973 Ry :2PP001: 2P* -50.880058282 Ry :2P 001: 2P -49.964919085 Ry :3S 001: 3S -5.843245321 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138431001 Ry :2S 002: 2S -59.078541482 Ry :2PP002: 2P* -50.879807681 Ry :2P 002: 2P -49.964667157 Ry :3S 002: 3S -5.842843003 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.671 392.671 -0.447 0.000 :1S 003: 1S -858.597014040 Ry :2S 003: 2S -108.076600015 Ry :2PP003: 2P* -96.557099131 Ry :2P 003: 2P -93.875331874 Ry :3S 003: 3S -12.950537168 Ry :3PP003: 3P* -9.080125107 Ry :3P 003: 3P -8.710128875 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446080170 Ry :2S 004: 2S -430.952258725 Ry :2PP004: 2P* -406.070203091 Ry :2P 004: 2P -378.048973186 Ry :3S 004: 3S -90.137111308 Ry :3PP004: 3P* -79.674669147 Ry :3P 004: 3P -74.261203630 Ry :3DD004: 3D* -55.838068285 Ry :3D 004: 3D -54.682772239 Ry :4S 004: 4S -16.849511632 Ry :4PP004: 4P* -13.046009653 Ry :4P 004: 4P -11.908526700 Ry :4DD004: 4D* -5.687233649 Ry :4D 004: 4D -5.494134983 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107150 0.000000 14798.373551 14804.480701 :RTO002: 2 6.104393 0.000000 14798.376005 14804.480399 :RTO003: 3 40.482809 0.000000 34820.810971 34861.293780 :RTO004: 4 272.518614 0.000000 320142.194932 320414.713546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4161825 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0538123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118102 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99079 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4249431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536429 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118888 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002022 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000920 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000362 :DIS : CHARGE DISTANCE ( 0.0002022 for atom 2 spin 1) 0.0001194 :BIG check (qbig,qrms,qtot) 0.674D-04 0.946D-04 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60317 DISTAN 0.538D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.126D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.272D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Bounds 0.108D+00 0.200D+00 0.117D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 2.722 RED 0.948 PRED 0.978 NEXT 0.853 :INFO : DMIXM and Projections 0.108D+00 0.853D+00 :DIRP : |BROYD|= 0.845D-04 |PRATT|= 0.127D-03 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.242D-03 |PRATT|= 0.361D-03 ANGLE= 54.8 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4248858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118940 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96306050 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.365 -67.365 0.129 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.129 0.000 -67.365 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.129000000 0.000000000 -67.365000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51326E+00 :EFG001: EFG = 0.91050 *10**21 V / m**2 V20 TOT/SRF= 0.78851 -0.02766 V22 TOT/SRF= -0.27699 -0.00104 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73224 0.00000 0.00000 -0.73224 0.00000 0.00000 0.00000 -0.17826 0.00000 0.00000 -0.17826 0.00000 0.00000 0.00000 0.91050 0.00000 0.00000 0.91050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60844 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51347E+00 :EFG002: EFG = 0.99935 *10**21 V / m**2 V20 TOT/SRF= 0.86546 -0.02738 V22 TOT/SRF= -0.34376 -0.00128 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84344 0.00000 0.00000 -0.84344 0.00000 0.00000 0.00000 -0.15591 0.00000 0.00000 -0.15591 0.00000 0.00000 0.00000 0.99935 0.00000 0.00000 0.99935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68798 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29450E+00 :EFG003: EFG = 0.46555 *10**21 V / m**2 V20 TOT/SRF= -0.23384 0.00130 V22 TOT/SRF= -0.33054 -0.00621 V22M TOT/SRF= -0.00188 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19553 -0.00188 0.00000 -0.19553 0.00000 0.00000 -0.00188 0.46555 0.00000 0.00000 0.46555 0.00000 0.00000 0.00000 -0.27002 0.00000 0.00000 -0.27002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0028 0.0000 0.0028 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.15999 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17410E+00 :EFG004: EFG = -8.81725 *10**21 V / m**2 V20 TOT/SRF= 3.82116 0.02136 V22 TOT/SRF= -6.61108 -0.03670 V22M TOT/SRF= 0.01393 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81723 0.01393 0.00000 -8.81725 0.00000 0.00000 0.01393 4.40493 0.00000 0.00000 4.40495 0.00000 0.00000 0.00000 4.41230 0.00000 0.00000 4.41230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.139 -460.138 0.696 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749028E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433297E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151858E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151858E-04 :DEN : DENSITY INTEGRALS = -24452.57276645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35771 -0.35771 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60374 -0.60374 :VZERO:v0,v0c,v0x -1.13599 -0.35771 -0.77828 v5,v5c,v5x -1.13599 -0.35771 -0.77828 :VZERY:v0,v0c,v0x -1.41341 -0.60374 -0.80967 v5,v5c,v5x -1.41341 -0.60374 -0.80967 :VZERX:v0,v0c,v0x -0.46423 0.19266 -0.65690 v5,v5c,v5x -0.46423 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848028 -3.3841003 -3.3830600 -3.3824293 -3.3790325 :EIG00006: -3.3784558 -3.3772128 -3.3767297 -3.3739075 -3.3733225 :EIG00011: -3.3733101 -3.3727744 -2.0352211 -2.0351367 -2.0350294 :EIG00016: -2.0350040 -2.0349974 -2.0349181 -2.0348564 -2.0348506 :EIG00021: -2.0348423 -2.0348360 -2.0346183 -2.0346156 -2.0341283 :EIG00026: -2.0341203 -2.0340545 -2.0339183 -2.0338575 -2.0338176 :EIG00031: -2.0337375 -2.0337161 -1.4879724 -1.4784239 -0.4307550 :EIG00036: -0.4301994 -0.4252276 -0.3856650 -0.3799989 -0.3799924 :EIG00041: -0.3409467 -0.2408809 -0.2235494 -0.2036315 0.1552860 :EIG00046: 0.1717161 0.1819085 0.2742229 0.2860897 0.2874169 :EIG00051: 0.2958258 0.2991636 0.3251220 0.3385792 0.3545756 :EIG00056: 0.3548241 0.3701969 0.3709115 0.3832154 0.3876812 :EIG00061: 0.4287207 0.4316459 0.4335408 0.4402133 0.4521945 :EIG00066: 0.4541644 0.4716945 0.4730138 0.4917852 0.4928190 :EIG00071: 0.5138959 0.5355651 0.5451989 0.5885115 0.6940547 :EIG00076: 0.7000873 0.7010249 0.7540834 0.7669315 0.8232223 :EIG00081: 0.8282094 0.8538617 0.8790863 0.9343407 0.9345787 :EIG00086: 0.9373096 0.9405903 0.9519750 0.9727747 0.9806298 :EIG00091: 1.0276666 1.0998478 1.0999500 1.1029448 1.1053598 :EIG00096: 1.1244392 1.1338519 1.1541348 1.1548411 1.1567540 :EIG00101: 1.1601446 1.1624236 1.1624501 1.1745501 1.1782415 :EIG00106: 1.1812162 1.1892572 1.2082949 1.2085428 1.2381187 :EIG00111: 1.2606583 1.2728336 1.3131114 1.3777898 1.3777974 :EIG00116: 1.4452761 1.4466757 1.4823720 1.5006146 1.5061589 :EIG00121: 1.5098816 1.5308992 1.5426544 1.5610691 1.5613766 :EIG00126: 1.5633751 1.6006011 1.6142327 1.6341664 1.6398150 :EIG00131: 1.7240081 1.7311431 1.7607293 1.7962401 1.8693156 :EIG00136: 1.8802904 1.9239459 1.9357364 1.9373230 1.9982008 :EIG00141: 1.9983453 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386564 0.417022 2.00000000 :BAN00061: 61 0.399317 0.431655 2.00000000 :BAN00062: 62 0.413683 0.434837 2.00000000 :BAN00063: 63 0.415808 0.448615 2.00000000 :BAN00064: 64 0.417034 0.453850 2.00000000 :BAN00065: 65 0.424863 0.469113 2.00000000 :BAN00066: 66 0.426330 0.471743 2.00000000 :BAN00067: 67 0.436353 0.479231 2.00000000 :BAN00068: 68 0.437032 0.495451 1.93439020 :BAN00069: 69 0.477685 0.569756 0.06387297 :BAN00070: 70 0.483123 0.574579 0.00173684 :BAN00071: 71 0.507765 0.598707 0.00000000 :BAN00072: 72 0.513879 0.604927 0.00000000 :BAN00073: 73 0.535117 0.631840 0.00000000 :BAN00074: 74 0.545211 0.634163 0.00000000 :BAN00075: 75 0.584824 0.694055 0.00000000 Energy to separate low and high energystates: 0.10529 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48376 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2904 0.0264 2.1516 2.1558 2.1235 1.1355 1.0594 1.0232 1.0968 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2526 0.3688 0.2879 5.2146 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74664 0.38255 0.36409 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1025 0.0264 2.1552 2.1504 2.1211 1.4452 1.2870 1.5213 1.4074 1.4416 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0268 0.3985 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.71847 -0.64656 1.36503 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812548 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2851 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21639 2.80707 0.49307 -0.27668 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059478 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3979 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2847 0.1996 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77084 -0.86315 4.39616 4.37468 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.940443132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138627235 Ry :2S 001: 2S -59.078831260 Ry :2PP001: 2P* -50.880082871 Ry :2P 001: 2P -49.964943645 Ry :3S 001: 3S -5.843262510 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138406445 Ry :2S 002: 2S -59.078518178 Ry :2PP002: 2P* -50.879784102 Ry :2P 002: 2P -49.964643604 Ry :3S 002: 3S -5.842826496 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.733 392.733 -0.509 0.000 :1S 003: 1S -858.597010076 Ry :2S 003: 2S -108.076596692 Ry :2PP003: 2P* -96.557095674 Ry :2P 003: 2P -93.875328434 Ry :3S 003: 3S -12.950535642 Ry :3PP003: 3P* -9.080123603 Ry :3P 003: 3P -8.710127408 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446076254 Ry :2S 004: 2S -430.952254622 Ry :2PP004: 2P* -406.070199016 Ry :2P 004: 2P -378.048969101 Ry :3S 004: 3S -90.137107042 Ry :3PP004: 3P* -79.674664891 Ry :3P 004: 3P -74.261199366 Ry :3DD004: 3D* -55.838064040 Ry :3D 004: 3D -54.682767992 Ry :4S 004: 4S -16.849507481 Ry :4PP004: 4P* -13.046005531 Ry :4P 004: 4P -11.908522610 Ry :4DD004: 4D* -5.687229650 Ry :4D 004: 4D -5.494130996 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107219 0.000000 14798.373683 14804.480903 :RTO002: 2 6.104348 0.000000 14798.375845 14804.480192 :RTO003: 3 40.482780 0.000000 34820.810915 34861.293694 :RTO004: 4 272.518426 0.000000 320142.194925 320414.713351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4161486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0533872 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118063 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99060 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4248858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118940 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000983 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000441 :DIS : CHARGE DISTANCE ( 0.0002462 for atom 1 spin 1) 0.0001370 :BIG check (qbig,qrms,qtot) 0.821D-04 0.110D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60299 DISTAN 0.616D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.136D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.270D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Bounds 0.993D-01 0.200D+00 0.329D+00 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 2.701 RED 1.087 PRED 0.853 NEXT 0.304 :INFO : DMIXM and Projections 0.993D-01 0.304D+00 :DIRP : |BROYD|= 0.924D-03 |PRATT|= 0.133D-03 ANGLE= 2.6 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.360D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4253253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118320 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96306098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.405 -67.405 0.187 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.187 0.000 -67.405 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.187000000 0.000000000 -67.405000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51325E+00 :EFG001: EFG = 0.91284 *10**21 V / m**2 V20 TOT/SRF= 0.79054 -0.02766 V22 TOT/SRF= -0.27895 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73537 0.00000 0.00000 -0.73537 0.00000 0.00000 0.00000 -0.17747 0.00000 0.00000 -0.17747 0.00000 0.00000 0.00000 0.91284 0.00000 0.00000 0.91284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61117 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51348E+00 :EFG002: EFG = 1.00164 *10**21 V / m**2 V20 TOT/SRF= 0.86745 -0.02742 V22 TOT/SRF= -0.34937 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85020 0.00000 0.00000 -0.85020 0.00000 0.00000 0.00000 -0.15145 0.00000 0.00000 -0.15145 0.00000 0.00000 0.00000 1.00164 0.00000 0.00000 1.00164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69760 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29452E+00 :EFG003: EFG = 0.47010 *10**21 V / m**2 V20 TOT/SRF= -0.23456 0.00128 V22 TOT/SRF= -0.33465 -0.00621 V22M TOT/SRF= -0.00449 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19922 -0.00449 0.00000 -0.19925 0.00000 0.00000 -0.00449 0.47007 0.00000 0.00000 0.47010 0.00000 0.00000 0.00000 -0.27085 0.00000 0.00000 -0.27085 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0067 0.0000 0.0067 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.15230 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81903 *10**21 V / m**2 V20 TOT/SRF= 3.81852 0.02135 V22 TOT/SRF= -6.61440 -0.03669 V22M TOT/SRF= 0.00849 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81902 0.00849 0.00000 -8.81903 0.00000 0.00000 0.00849 4.40977 0.00000 0.00000 4.40978 0.00000 0.00000 0.00000 4.40925 0.00000 0.00000 4.40925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0006 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00006 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.664 -460.662 1.209 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749958E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435026E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152680E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152680E-04 :DEN : DENSITY INTEGRALS = -24452.58215716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35776 -0.35776 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13604 -0.35776 -0.77828 v5,v5c,v5x -1.13604 -0.35776 -0.77828 :VZERY:v0,v0c,v0x -1.41344 -0.60377 -0.80968 v5,v5c,v5x -1.41344 -0.60377 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847712 -3.3840780 -3.3830188 -3.3823880 -3.3789997 :EIG00006: -3.3784345 -3.3771753 -3.3766923 -3.3738870 -3.3733017 :EIG00011: -3.3732952 -3.3727597 -2.0352090 -2.0351228 -2.0350173 :EIG00016: -2.0349919 -2.0349853 -2.0349055 -2.0348436 -2.0348369 :EIG00021: -2.0348284 -2.0348221 -2.0346057 -2.0346030 -2.0341162 :EIG00026: -2.0341083 -2.0340427 -2.0339064 -2.0338437 -2.0338041 :EIG00031: -2.0337238 -2.0337023 -1.4879369 -1.4783884 -0.4307182 :EIG00036: -0.4301627 -0.4251973 -0.3856324 -0.3799621 -0.3799557 :EIG00041: -0.3409357 -0.2408680 -0.2235383 -0.2036172 0.1552996 :EIG00046: 0.1717352 0.1819231 0.2742438 0.2861045 0.2874377 :EIG00051: 0.2958484 0.2991840 0.3251454 0.3385983 0.3545912 :EIG00056: 0.3548399 0.3702167 0.3709264 0.3832359 0.3876972 :EIG00061: 0.4287403 0.4316621 0.4335565 0.4402416 0.4522132 :EIG00066: 0.4541911 0.4717250 0.4730388 0.4918037 0.4928413 :EIG00071: 0.5139255 0.5355915 0.5452184 0.5885464 0.6940756 :EIG00076: 0.7001074 0.7010500 0.7541024 0.7669582 0.8232504 :EIG00081: 0.8282345 0.8538807 0.8791063 0.9343654 0.9346054 :EIG00086: 0.9373367 0.9406209 0.9520115 0.9728016 0.9806488 :EIG00091: 1.0277020 1.0998846 1.0999874 1.1029816 1.1053792 :EIG00096: 1.1244743 1.1338883 1.1541736 1.1548723 1.1567923 :EIG00101: 1.1601800 1.1624563 1.1624831 1.1745821 1.1782791 :EIG00106: 1.1812552 1.1892941 1.2083130 1.2085630 1.2381516 :EIG00111: 1.2606858 1.2728521 1.3131386 1.3778143 1.3778221 :EIG00116: 1.4453010 1.4466923 1.4823911 1.5006345 1.5061837 :EIG00121: 1.5098979 1.5309190 1.5426748 1.5610993 1.5614083 :EIG00126: 1.5633944 1.6006207 1.6142641 1.6341807 1.6398255 :EIG00131: 1.7240320 1.7311731 1.7607521 1.7962572 1.8693335 :EIG00136: 1.8803088 1.9239734 1.9357566 1.9373492 1.9982205 :EIG00141: 1.9983660 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386581 0.417043 2.00000000 :BAN00061: 61 0.399337 0.431672 2.00000000 :BAN00062: 62 0.413696 0.434857 2.00000000 :BAN00063: 63 0.415829 0.448642 2.00000000 :BAN00064: 64 0.417058 0.453876 2.00000000 :BAN00065: 65 0.424882 0.469143 2.00000000 :BAN00066: 66 0.426348 0.471775 2.00000000 :BAN00067: 67 0.436374 0.479254 2.00000000 :BAN00068: 68 0.437050 0.495476 1.93440849 :BAN00069: 69 0.477711 0.569782 0.06385697 :BAN00070: 70 0.483147 0.574606 0.00173454 :BAN00071: 71 0.507785 0.598733 0.00000000 :BAN00072: 72 0.513909 0.604954 0.00000000 :BAN00073: 73 0.535136 0.631862 0.00000000 :BAN00074: 74 0.545237 0.634185 0.00000000 :BAN00075: 75 0.584843 0.694076 0.00000000 Energy to separate low and high energystates: 0.10530 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48378 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2901 0.0264 2.1516 2.1558 2.1235 1.1355 1.0593 1.0231 1.0967 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2527 0.3688 0.2879 5.2143 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74080 0.38219 0.35862 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1027 0.0264 2.1552 2.1504 2.1211 1.4453 1.2870 1.5213 1.4075 1.4417 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0270 0.3985 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.71524 -0.64515 1.36038 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812586 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2851 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21700 2.80779 0.49358 -0.27657 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059458 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2847 0.1996 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76993 -0.86258 4.39616 4.37378 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937663720 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138567933 Ry :2S 001: 2S -59.078777283 Ry :2PP001: 2P* -50.880028390 Ry :2P 001: 2P -49.964889200 Ry :3S 001: 3S -5.843219570 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138362090 Ry :2S 002: 2S -59.078484707 Ry :2PP002: 2P* -50.879748844 Ry :2P 002: 2P -49.964608506 Ry :3S 002: 3S -5.842810889 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.068 393.067 -0.790 0.000 :1S 003: 1S -858.596982976 Ry :2S 003: 2S -108.076571043 Ry :2PP003: 2P* -96.557069453 Ry :2P 003: 2P -93.875302286 Ry :3S 003: 3S -12.950522675 Ry :3PP003: 3P* -9.080110679 Ry :3P 003: 3P -8.710114711 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446047007 Ry :2S 004: 2S -430.952223816 Ry :2PP004: 2P* -406.070168511 Ry :2P 004: 2P -378.048938492 Ry :3S 004: 3S -90.137073546 Ry :3PP004: 3P* -79.674631549 Ry :3P 004: 3P -74.261165875 Ry :3DD004: 3D* -55.838030951 Ry :3D 004: 3D -54.682734854 Ry :4S 004: 4S -16.849472082 Ry :4PP004: 4P* -13.045970186 Ry :4P 004: 4P -11.908487294 Ry :4DD004: 4D* -5.687194433 Ry :4D 004: 4D -5.494095788 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107359 0.000000 14798.373221 14804.480580 :RTO002: 2 6.104382 0.000000 14798.375447 14804.479829 :RTO003: 3 40.483087 0.000000 34820.810589 34861.293676 :RTO004: 4 272.518151 0.000000 320142.195210 320414.713361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4161350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118397 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99068 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4253253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118320 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0001073 for atom 1 spin 1) 0.0000420 :BIG check (qbig,qrms,qtot) 0.358D-04 0.389D-04 0.420D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60419 DISTAN 0.157D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.574D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.274D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Bounds 0.200D+00 0.200D+00 0.165D+00 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 2.745 RED 0.404 PRED 0.304 NEXT 0.605 :INFO : DMIXM and Projections 0.165D+00 0.605D+00 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.570D-04 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.243D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118205 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96306347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.596 -67.595 0.419 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.419 0.000 -67.595 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.419000000 0.000000000 -67.595000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.91209 *10**21 V / m**2 V20 TOT/SRF= 0.78989 -0.02766 V22 TOT/SRF= -0.27824 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73428 0.00000 0.00000 -0.73428 0.00000 0.00000 0.00000 -0.17781 0.00000 0.00000 -0.17781 0.00000 0.00000 0.00000 0.91209 0.00000 0.00000 0.91209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61010 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 1.00120 *10**21 V / m**2 V20 TOT/SRF= 0.86707 -0.02742 V22 TOT/SRF= -0.34964 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85024 0.00000 0.00000 -0.85024 0.00000 0.00000 0.00000 -0.15096 0.00000 0.00000 -0.15096 0.00000 0.00000 0.00000 1.00120 0.00000 0.00000 1.00120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69844 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47090 *10**21 V / m**2 V20 TOT/SRF= -0.23528 0.00128 V22 TOT/SRF= -0.33502 -0.00621 V22M TOT/SRF= -0.00487 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19918 -0.00487 0.00000 -0.19922 0.00000 0.00000 -0.00487 0.47086 0.00000 0.00000 0.47090 0.00000 0.00000 0.00000 -0.27168 0.00000 0.00000 -0.27168 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0073 0.0000 0.0073 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.15389 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81905 *10**21 V / m**2 V20 TOT/SRF= 3.81808 0.02135 V22 TOT/SRF= -6.61467 -0.03670 V22M TOT/SRF= 0.00818 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81904 0.00818 0.00000 -8.81905 0.00000 0.00000 0.00818 4.41031 0.00000 0.00000 4.41031 0.00000 0.00000 0.00000 4.40874 0.00000 0.00000 4.40874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0006 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.459 -460.457 1.063 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750000E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435196E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435196E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152842E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152842E-04 :DEN : DENSITY INTEGRALS = -24452.58246926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35776 -0.35776 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13604 -0.35776 -0.77828 v5,v5c,v5x -1.13604 -0.35776 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60377 -0.80968 v5,v5c,v5x -1.41345 -0.60377 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847663 -3.3840735 -3.3830164 -3.3823856 -3.3789948 :EIG00006: -3.3784301 -3.3771724 -3.3766893 -3.3738824 -3.3732971 :EIG00011: -3.3732910 -3.3727555 -2.0352036 -2.0351170 -2.0350118 :EIG00016: -2.0349864 -2.0349798 -2.0348998 -2.0348379 -2.0348311 :EIG00021: -2.0348227 -2.0348163 -2.0345999 -2.0345973 -2.0341106 :EIG00026: -2.0341028 -2.0340372 -2.0339009 -2.0338379 -2.0337984 :EIG00031: -2.0337180 -2.0336965 -1.4879405 -1.4783920 -0.4307212 :EIG00036: -0.4301659 -0.4251975 -0.3856338 -0.3799655 -0.3799592 :EIG00041: -0.3409275 -0.2408607 -0.2235304 -0.2036107 0.1553076 :EIG00046: 0.1717402 0.1819314 0.2742501 0.2861116 0.2874443 :EIG00051: 0.2958525 0.2991904 0.3251516 0.3386049 0.3545987 :EIG00056: 0.3548471 0.3702236 0.3709327 0.3832409 0.3877042 :EIG00061: 0.4287446 0.4316682 0.4335620 0.4402467 0.4522192 :EIG00066: 0.4541961 0.4717299 0.4730441 0.4918100 0.4928470 :EIG00071: 0.5139299 0.5355955 0.5452241 0.5885463 0.6940807 :EIG00076: 0.7001121 0.7010545 0.7541084 0.7669620 0.8232524 :EIG00081: 0.8282378 0.8538864 0.8791132 0.9343681 0.9346081 :EIG00086: 0.9373387 0.9406228 0.9520096 0.9728043 0.9806550 :EIG00091: 1.0277009 1.0998818 1.0999847 1.1029789 1.1053851 :EIG00096: 1.1244723 1.1338855 1.1541695 1.1548718 1.1567885 :EIG00101: 1.1601775 1.1624549 1.1624818 1.1745821 1.1782755 :EIG00106: 1.1812508 1.1892908 1.2083186 1.2085685 1.2381506 :EIG00111: 1.2606886 1.2728571 1.3131407 1.3778174 1.3778254 :EIG00116: 1.4453048 1.4466985 1.4823969 1.5006407 1.5061876 :EIG00121: 1.5099046 1.5309245 1.5426802 1.5611013 1.5614103 :EIG00126: 1.5634016 1.6006271 1.6142660 1.6341886 1.6398347 :EIG00131: 1.7240366 1.7311763 1.7607572 1.7962644 1.8693403 :EIG00136: 1.8803154 1.9239767 1.9357625 1.9373536 1.9982269 :EIG00141: 1.9983725 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386588 0.417048 2.00000000 :BAN00061: 61 0.399343 0.431678 2.00000000 :BAN00062: 62 0.413701 0.434862 2.00000000 :BAN00063: 63 0.415835 0.448647 2.00000000 :BAN00064: 64 0.417064 0.453881 2.00000000 :BAN00065: 65 0.424887 0.469148 2.00000000 :BAN00066: 66 0.426353 0.471780 2.00000000 :BAN00067: 67 0.436379 0.479259 2.00000000 :BAN00068: 68 0.437055 0.495482 1.93441447 :BAN00069: 69 0.477716 0.569785 0.06385208 :BAN00070: 70 0.483152 0.574609 0.00173345 :BAN00071: 71 0.507791 0.598736 0.00000000 :BAN00072: 72 0.513913 0.604957 0.00000000 :BAN00073: 73 0.535142 0.631867 0.00000000 :BAN00074: 74 0.545242 0.634190 0.00000000 :BAN00075: 75 0.584849 0.694081 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2901 0.0264 2.1516 2.1558 2.1235 1.1355 1.0593 1.0231 1.0967 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2527 0.3688 0.2879 5.2143 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74216 0.38256 0.35959 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1027 0.0264 2.1552 2.1504 2.1211 1.4453 1.2870 1.5213 1.4075 1.4417 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0270 0.3985 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.71515 -0.64528 1.36043 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812582 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21698 2.80788 0.49347 -0.27649 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059472 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2847 0.1996 0.3434 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77012 -0.86268 4.39626 4.37386 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937030030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138578272 Ry :2S 001: 2S -59.078785053 Ry :2PP001: 2P* -50.880036679 Ry :2P 001: 2P -49.964897441 Ry :3S 001: 3S -5.843216512 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138361329 Ry :2S 002: 2S -59.078482745 Ry :2PP002: 2P* -50.879747051 Ry :2P 002: 2P -49.964606698 Ry :3S 002: 3S -5.842806897 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.959 392.958 -0.707 0.000 :1S 003: 1S -858.596979151 Ry :2S 003: 2S -108.076566438 Ry :2PP003: 2P* -96.557064974 Ry :2P 003: 2P -93.875297791 Ry :3S 003: 3S -12.950517124 Ry :3PP003: 3P* -9.080105122 Ry :3P 003: 3P -8.710109138 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446053681 Ry :2S 004: 2S -430.952230427 Ry :2PP004: 2P* -406.070175140 Ry :2P 004: 2P -378.048945115 Ry :3S 004: 3S -90.137079855 Ry :3PP004: 3P* -79.674637875 Ry :3P 004: 3P -74.261172181 Ry :3DD004: 3D* -55.838037312 Ry :3D 004: 3D -54.682741208 Ry :4S 004: 4S -16.849477785 Ry :4PP004: 4P* -13.045975857 Ry :4P 004: 4P -11.908492926 Ry :4DD004: 4D* -5.687199954 Ry :4D 004: 4D -5.494101293 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107297 0.000000 14798.373449 14804.480746 :RTO002: 2 6.104368 0.000000 14798.375504 14804.479871 :RTO003: 3 40.483052 0.000000 34820.810625 34861.293676 :RTO004: 4 272.518521 0.000000 320142.195282 320414.713803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4161486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118353 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99070 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118205 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000562 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000081 :DIS : CHARGE DISTANCE ( 0.0000815 for atom 1 spin 1) 0.0000345 :BIG check (qbig,qrms,qtot) 0.272D-04 0.320D-04 0.345D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60454 DISTAN 0.825D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.470D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.283D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Bounds 0.200D+00 0.200D+00 0.217D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.831 RED 0.804 PRED 0.605 NEXT 0.461 :INFO : DMIXM and Projections 0.200D+00 0.461D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.375D-04 ANGLE= 58.3 DEGREES :DIRB : |BROYD|= 0.300D-03 |PRATT|= 0.237D-03 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4255184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118176 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570311 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96306100 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.500 -67.499 0.356 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.356 0.000 -67.499 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.356000000 0.000000000 -67.499000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91124 *10**21 V / m**2 V20 TOT/SRF= 0.78916 -0.02766 V22 TOT/SRF= -0.27797 -0.00105 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73359 0.00000 0.00000 -0.73359 0.00000 0.00000 0.00000 -0.17765 0.00000 0.00000 -0.17765 0.00000 0.00000 0.00000 0.91124 0.00000 0.00000 0.91124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61009 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51350E+00 :EFG002: EFG = 0.99981 *10**21 V / m**2 V20 TOT/SRF= 0.86586 -0.02741 V22 TOT/SRF= -0.34993 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84984 0.00000 0.00000 -0.84984 0.00000 0.00000 0.00000 -0.14997 0.00000 0.00000 -0.14997 0.00000 0.00000 0.00000 0.99981 0.00000 0.00000 0.99981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70000 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47176 *10**21 V / m**2 V20 TOT/SRF= -0.23528 0.00128 V22 TOT/SRF= -0.33587 -0.00621 V22M TOT/SRF= -0.00533 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20003 -0.00533 0.00000 -0.20008 0.00000 0.00000 -0.00533 0.47171 0.00000 0.00000 0.47176 0.00000 0.00000 0.00000 -0.27168 0.00000 0.00000 -0.27168 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0079 0.0000 0.0079 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.15179 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81920 *10**21 V / m**2 V20 TOT/SRF= 3.81744 0.02136 V22 TOT/SRF= -6.61519 -0.03670 V22M TOT/SRF= 0.00747 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81919 0.00747 0.00000 -8.81920 0.00000 0.00000 0.00747 4.41119 0.00000 0.00000 4.41120 0.00000 0.00000 0.00000 4.40800 0.00000 0.00000 4.40800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0006 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.367 -460.366 0.916 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750159E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435490E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435490E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152993E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152993E-04 :DEN : DENSITY INTEGRALS = -24452.58264180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60378 -0.60378 :VZERO:v0,v0c,v0x -1.13605 -0.35777 -0.77828 v5,v5c,v5x -1.13605 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41346 -0.60378 -0.80968 v5,v5c,v5x -1.41346 -0.60378 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847716 -3.3840758 -3.3830213 -3.3823905 -3.3790005 :EIG00006: -3.3784320 -3.3771764 -3.3766933 -3.3738851 -3.3732999 :EIG00011: -3.3732923 -3.3727567 -2.0351967 -2.0351100 -2.0350050 :EIG00016: -2.0349796 -2.0349730 -2.0348930 -2.0348311 -2.0348241 :EIG00021: -2.0348156 -2.0348093 -2.0345931 -2.0345905 -2.0341038 :EIG00026: -2.0340960 -2.0340305 -2.0338942 -2.0338309 -2.0337914 :EIG00031: -2.0337110 -2.0336895 -1.4879403 -1.4783919 -0.4307211 :EIG00036: -0.4301657 -0.4251959 -0.3856328 -0.3799655 -0.3799591 :EIG00041: -0.3409216 -0.2408550 -0.2235243 -0.2036055 0.1553118 :EIG00046: 0.1717434 0.1819354 0.2742516 0.2861139 0.2874464 :EIG00051: 0.2958559 0.2991942 0.3251504 0.3386075 0.3546024 :EIG00056: 0.3548507 0.3702250 0.3709325 0.3832403 0.3877052 :EIG00061: 0.4287446 0.4316726 0.4335615 0.4402457 0.4522185 :EIG00066: 0.4541951 0.4717274 0.4730445 0.4918111 0.4928477 :EIG00071: 0.5139265 0.5355933 0.5452225 0.5885475 0.6940839 :EIG00076: 0.7001142 0.7010566 0.7541127 0.7669637 0.8232541 :EIG00081: 0.8282395 0.8538890 0.8791156 0.9343703 0.9346103 :EIG00086: 0.9373411 0.9406246 0.9520101 0.9728067 0.9806581 :EIG00091: 1.0277021 1.0998824 1.0999853 1.1029790 1.1053889 :EIG00096: 1.1244732 1.1338863 1.1541698 1.1548732 1.1567889 :EIG00101: 1.1601786 1.1624564 1.1624833 1.1745834 1.1782761 :EIG00106: 1.1812511 1.1892915 1.2083222 1.2085722 1.2381521 :EIG00111: 1.2606911 1.2728608 1.3131430 1.3778204 1.3778284 :EIG00116: 1.4453086 1.4467027 1.4824009 1.5006449 1.5061907 :EIG00121: 1.5099090 1.5309285 1.5426847 1.5611034 1.5614124 :EIG00126: 1.5634047 1.6006312 1.6142683 1.6341932 1.6398399 :EIG00131: 1.7240401 1.7311789 1.7607605 1.7962685 1.8693448 :EIG00136: 1.8803194 1.9239798 1.9357669 1.9373564 1.9982307 :EIG00141: 1.9983764 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386589 0.417048 2.00000000 :BAN00061: 61 0.399343 0.431677 2.00000000 :BAN00062: 62 0.413702 0.434863 2.00000000 :BAN00063: 63 0.415834 0.448646 2.00000000 :BAN00064: 64 0.417063 0.453880 2.00000000 :BAN00065: 65 0.424887 0.469146 2.00000000 :BAN00066: 66 0.426352 0.471777 2.00000000 :BAN00067: 67 0.436379 0.479258 2.00000000 :BAN00068: 68 0.437055 0.495482 1.93441292 :BAN00069: 69 0.477716 0.569786 0.06385466 :BAN00070: 70 0.483153 0.574610 0.00173242 :BAN00071: 71 0.507792 0.598737 0.00000000 :BAN00072: 72 0.513910 0.604958 0.00000000 :BAN00073: 73 0.535140 0.631868 0.00000000 :BAN00074: 74 0.545240 0.634191 0.00000000 :BAN00075: 75 0.584849 0.694084 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2902 0.0264 2.1516 2.1558 2.1235 1.1355 1.0593 1.0231 1.0967 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2527 0.3688 0.2879 5.2144 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74250 0.38228 0.36022 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1027 0.0264 2.1552 2.1504 2.1211 1.4453 1.2870 1.5213 1.4074 1.4417 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0269 0.3985 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.71537 -0.64564 1.36101 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812562 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21689 2.80773 0.49331 -0.27642 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059471 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2847 0.1996 0.3434 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77035 -0.86263 4.39638 4.37397 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.936723660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138606156 Ry :2S 001: 2S -59.078809171 Ry :2PP001: 2P* -50.880061578 Ry :2P 001: 2P -49.964922266 Ry :3S 001: 3S -5.843224355 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138369496 Ry :2S 002: 2S -59.078487691 Ry :2PP002: 2P* -50.879752456 Ry :2P 002: 2P -49.964612063 Ry :3S 002: 3S -5.842806908 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.917 392.917 -0.619 0.000 :1S 003: 1S -858.596973700 Ry :2S 003: 2S -108.076560387 Ry :2PP003: 2P* -96.557059024 Ry :2P 003: 2P -93.875291828 Ry :3S 003: 3S -12.950510204 Ry :3PP003: 3P* -9.080098215 Ry :3P 003: 3P -8.710102222 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446052821 Ry :2S 004: 2S -430.952229682 Ry :2PP004: 2P* -406.070174368 Ry :2P 004: 2P -378.048944352 Ry :3S 004: 3S -90.137079273 Ry :3PP004: 3P* -79.674637289 Ry :3P 004: 3P -74.261171598 Ry :3DD004: 3D* -55.838036717 Ry :3D 004: 3D -54.682740616 Ry :4S 004: 4S -16.849477417 Ry :4PP004: 4P* -13.045975514 Ry :4P 004: 4P -11.908492612 Ry :4DD004: 4D* -5.687199704 Ry :4D 004: 4D -5.494101052 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107274 0.000000 14798.373778 14804.481052 :RTO002: 2 6.104365 0.000000 14798.375626 14804.479991 :RTO003: 3 40.482965 0.000000 34820.810651 34861.293616 :RTO004: 4 272.518578 0.000000 320142.195234 320414.713812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4160584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536073 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118167 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99067 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4255184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118176 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570311 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0000407 for atom 1 spin 1) 0.0000158 :BIG check (qbig,qrms,qtot) 0.136D-04 0.154D-04 0.158D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60464 DISTAN 0.733D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.212D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.285D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Bounds 0.400D+00 0.200D+00 0.365D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.851 RED 0.467 PRED 0.461 NEXT 0.274 :INFO : DMIXM and Projections 0.200D+00 0.274D+00 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.336D-04 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.111D-03 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254476 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535934 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118238 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96307842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.450 -67.449 0.297 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.297 0.000 -67.449 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.297000000 0.000000000 -67.449000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91101 *10**21 V / m**2 V20 TOT/SRF= 0.78896 -0.02767 V22 TOT/SRF= -0.27837 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73387 0.00000 0.00000 -0.73387 0.00000 0.00000 0.00000 -0.17714 0.00000 0.00000 -0.17714 0.00000 0.00000 0.00000 0.91101 0.00000 0.00000 0.91101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61112 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99868 *10**21 V / m**2 V20 TOT/SRF= 0.86488 -0.02742 V22 TOT/SRF= -0.35040 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84973 0.00000 0.00000 -0.84973 0.00000 0.00000 0.00000 -0.14894 0.00000 0.00000 -0.14894 0.00000 0.00000 0.00000 0.99868 0.00000 0.00000 0.99868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70172 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47217 *10**21 V / m**2 V20 TOT/SRF= -0.23430 0.00128 V22 TOT/SRF= -0.33685 -0.00621 V22M TOT/SRF= -0.00565 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20157 -0.00565 0.00000 -0.20162 0.00000 0.00000 -0.00565 0.47212 0.00000 0.00000 0.47217 0.00000 0.00000 0.00000 -0.27055 0.00000 0.00000 -0.27055 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0084 0.0000 0.0084 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14600 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81944 *10**21 V / m**2 V20 TOT/SRF= 3.81695 0.02136 V22 TOT/SRF= -6.61572 -0.03670 V22M TOT/SRF= 0.00660 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81944 0.00660 0.00000 -8.81944 0.00000 0.00000 0.00660 4.41200 0.00000 0.00000 4.41200 0.00000 0.00000 0.00000 4.40744 0.00000 0.00000 4.40744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.398 -460.397 0.876 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435797E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435797E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153046E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153046E-04 :DEN : DENSITY INTEGRALS = -24452.58328182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60378 -0.60378 :VZERO:v0,v0c,v0x -1.13604 -0.35777 -0.77828 v5,v5c,v5x -1.13604 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60378 -0.80968 v5,v5c,v5x -1.41345 -0.60378 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847698 -3.3840740 -3.3830171 -3.3823863 -3.3789986 :EIG00006: -3.3784303 -3.3771729 -3.3766899 -3.3738815 -3.3732963 :EIG00011: -3.3732886 -3.3727531 -2.0351944 -2.0351078 -2.0350027 :EIG00016: -2.0349773 -2.0349707 -2.0348910 -2.0348291 -2.0348219 :EIG00021: -2.0348134 -2.0348071 -2.0345912 -2.0345885 -2.0341018 :EIG00026: -2.0340940 -2.0340283 -2.0338920 -2.0338288 -2.0337891 :EIG00031: -2.0337088 -2.0336874 -1.4879396 -1.4783911 -0.4307209 :EIG00036: -0.4301653 -0.4251958 -0.3856327 -0.3799651 -0.3799585 :EIG00041: -0.3409217 -0.2408547 -0.2235240 -0.2036051 0.1553115 :EIG00046: 0.1717434 0.1819355 0.2742524 0.2861153 0.2874484 :EIG00051: 0.2958560 0.2991943 0.3251516 0.3386083 0.3546032 :EIG00056: 0.3548516 0.3702266 0.3709332 0.3832426 0.3877067 :EIG00061: 0.4287460 0.4316726 0.4335634 0.4402473 0.4522212 :EIG00066: 0.4541987 0.4717298 0.4730456 0.4918126 0.4928497 :EIG00071: 0.5139283 0.5355959 0.5452234 0.5885467 0.6940844 :EIG00076: 0.7001152 0.7010579 0.7541121 0.7669641 0.8232540 :EIG00081: 0.8282392 0.8538891 0.8791158 0.9343697 0.9346099 :EIG00086: 0.9373408 0.9406244 0.9520099 0.9728065 0.9806582 :EIG00091: 1.0277020 1.0998833 1.0999861 1.1029788 1.1053886 :EIG00096: 1.1244741 1.1338872 1.1541710 1.1548741 1.1567900 :EIG00101: 1.1601796 1.1624572 1.1624841 1.1745832 1.1782773 :EIG00106: 1.1812524 1.1892928 1.2083218 1.2085720 1.2381529 :EIG00111: 1.2606909 1.2728607 1.3131428 1.3778206 1.3778285 :EIG00116: 1.4453088 1.4467025 1.4824005 1.5006447 1.5061903 :EIG00121: 1.5099084 1.5309286 1.5426845 1.5611037 1.5614128 :EIG00126: 1.5634046 1.6006310 1.6142686 1.6341929 1.6398394 :EIG00131: 1.7240397 1.7311790 1.7607601 1.7962678 1.8693441 :EIG00136: 1.8803188 1.9239799 1.9357664 1.9373559 1.9982301 :EIG00141: 1.9983758 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386590 0.417050 2.00000000 :BAN00061: 61 0.399345 0.431679 2.00000000 :BAN00062: 62 0.413703 0.434864 2.00000000 :BAN00063: 63 0.415836 0.448649 2.00000000 :BAN00064: 64 0.417066 0.453884 2.00000000 :BAN00065: 65 0.424889 0.469148 2.00000000 :BAN00066: 66 0.426355 0.471779 2.00000000 :BAN00067: 67 0.436381 0.479261 2.00000000 :BAN00068: 68 0.437057 0.495484 1.93441271 :BAN00069: 69 0.477717 0.569786 0.06385492 :BAN00070: 70 0.483154 0.574610 0.00173237 :BAN00071: 71 0.507793 0.598738 0.00000000 :BAN00072: 72 0.513912 0.604959 0.00000000 :BAN00073: 73 0.535141 0.631869 0.00000000 :BAN00074: 74 0.545242 0.634192 0.00000000 :BAN00075: 75 0.584850 0.694084 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2902 0.0264 2.1516 2.1558 2.1235 1.1355 1.0593 1.0231 1.0967 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2527 0.3688 0.2879 5.2144 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74149 0.38140 0.36009 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1027 0.0264 2.1552 2.1504 2.1211 1.4453 1.2870 1.5213 1.4074 1.4417 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0269 0.3985 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.71584 -0.64574 1.36158 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812565 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21689 2.80777 0.49338 -0.27649 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059474 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2847 0.1996 0.3434 0.0232 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77029 -0.86258 4.39640 4.37389 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.936494575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138606828 Ry :2S 001: 2S -59.078809002 Ry :2PP001: 2P* -50.880061640 Ry :2P 001: 2P -49.964922305 Ry :3S 001: 3S -5.843220169 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138370202 Ry :2S 002: 2S -59.078486727 Ry :2PP002: 2P* -50.879751700 Ry :2P 002: 2P -49.964611290 Ry :3S 002: 3S -5.842804706 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.943 392.943 -0.590 0.000 :1S 003: 1S -858.596971532 Ry :2S 003: 2S -108.076558189 Ry :2PP003: 2P* -96.557056825 Ry :2P 003: 2P -93.875289629 Ry :3S 003: 3S -12.950507937 Ry :3PP003: 3P* -9.080095966 Ry :3P 003: 3P -8.710099977 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446050391 Ry :2S 004: 2S -430.952227118 Ry :2PP004: 2P* -406.070171820 Ry :2P 004: 2P -378.048941798 Ry :3S 004: 3S -90.137076637 Ry :3PP004: 3P* -79.674634659 Ry :3P 004: 3P -74.261168963 Ry :3DD004: 3D* -55.838034094 Ry :3D 004: 3D -54.682737991 Ry :4S 004: 4S -16.849474965 Ry :4PP004: 4P* -13.045973103 Ry :4P 004: 4P -11.908490245 Ry :4DD004: 4D* -5.687197461 Ry :4D 004: 4D -5.494098827 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107274 0.000000 14798.373819 14804.481093 :RTO002: 2 6.104364 0.000000 14798.375654 14804.480017 :RTO003: 3 40.482921 0.000000 34820.810650 34861.293572 :RTO004: 4 272.518514 0.000000 320142.195205 320414.713719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4161308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99067 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254476 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118238 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000115 for atom 2 spin 1) 0.0000056 :BIG check (qbig,qrms,qtot) 0.383D-05 0.459D-05 0.560D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60439 DISTAN 0.226D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.564D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.285D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Bounds 0.400D+00 0.200D+00 0.260D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.849 RED 0.270 PRED 0.274 NEXT 0.384 :INFO : DMIXM and Projections 0.200D+00 0.384D+00 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.104D-04 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.521D-04 |PRATT|= 0.299D-04 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529975 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118228 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96306812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.455 -67.454 0.286 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.286 0.000 -67.454 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.286000000 0.000000000 -67.454000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91081 *10**21 V / m**2 V20 TOT/SRF= 0.78878 -0.02767 V22 TOT/SRF= -0.27795 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73336 0.00000 0.00000 -0.73336 0.00000 0.00000 0.00000 -0.17745 0.00000 0.00000 -0.17745 0.00000 0.00000 0.00000 0.91081 0.00000 0.00000 0.91081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61035 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99861 *10**21 V / m**2 V20 TOT/SRF= 0.86482 -0.02742 V22 TOT/SRF= -0.35047 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84978 0.00000 0.00000 -0.84978 0.00000 0.00000 0.00000 -0.14883 0.00000 0.00000 -0.14883 0.00000 0.00000 0.00000 0.99861 0.00000 0.00000 0.99861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70192 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47226 *10**21 V / m**2 V20 TOT/SRF= -0.23416 0.00128 V22 TOT/SRF= -0.33702 -0.00621 V22M TOT/SRF= -0.00570 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20182 -0.00570 0.00000 -0.20187 0.00000 0.00000 -0.00570 0.47221 0.00000 0.00000 0.47226 0.00000 0.00000 0.00000 -0.27039 0.00000 0.00000 -0.27039 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0085 0.0000 0.0085 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14507 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81946 *10**21 V / m**2 V20 TOT/SRF= 3.81682 0.02136 V22 TOT/SRF= -6.61582 -0.03670 V22M TOT/SRF= 0.00651 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81946 0.00651 0.00000 -8.81946 0.00000 0.00000 0.00651 4.41218 0.00000 0.00000 4.41218 0.00000 0.00000 0.00000 4.40728 0.00000 0.00000 4.40728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.395 -460.394 0.861 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750418E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435836E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435836E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153061E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153061E-04 :DEN : DENSITY INTEGRALS = -24452.58312006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60378 -0.60378 :VZERO:v0,v0c,v0x -1.13604 -0.35777 -0.77828 v5,v5c,v5x -1.13604 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60378 -0.80968 v5,v5c,v5x -1.41345 -0.60378 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847690 -3.3840731 -3.3830171 -3.3823863 -3.3789978 :EIG00006: -3.3784294 -3.3771727 -3.3766896 -3.3738810 -3.3732958 :EIG00011: -3.3732880 -3.3727525 -2.0351961 -2.0351095 -2.0350044 :EIG00016: -2.0349790 -2.0349724 -2.0348928 -2.0348309 -2.0348236 :EIG00021: -2.0348151 -2.0348088 -2.0345930 -2.0345903 -2.0341035 :EIG00026: -2.0340957 -2.0340300 -2.0338938 -2.0338305 -2.0337908 :EIG00031: -2.0337105 -2.0336891 -1.4879390 -1.4783905 -0.4307204 :EIG00036: -0.4301648 -0.4251954 -0.3856322 -0.3799646 -0.3799580 :EIG00041: -0.3409220 -0.2408552 -0.2235245 -0.2036054 0.1553115 :EIG00046: 0.1717433 0.1819354 0.2742525 0.2861156 0.2874483 :EIG00051: 0.2958558 0.2991941 0.3251519 0.3386083 0.3546032 :EIG00056: 0.3548515 0.3702267 0.3709337 0.3832427 0.3877072 :EIG00061: 0.4287463 0.4316723 0.4335637 0.4402476 0.4522219 :EIG00066: 0.4541989 0.4717303 0.4730458 0.4918130 0.4928498 :EIG00071: 0.5139287 0.5355960 0.5452240 0.5885469 0.6940842 :EIG00076: 0.7001153 0.7010577 0.7541120 0.7669643 0.8232542 :EIG00081: 0.8282394 0.8538891 0.8791159 0.9343700 0.9346100 :EIG00086: 0.9373410 0.9406245 0.9520102 0.9728066 0.9806584 :EIG00091: 1.0277023 1.0998837 1.0999865 1.1029792 1.1053886 :EIG00096: 1.1244745 1.1338876 1.1541715 1.1548745 1.1567905 :EIG00101: 1.1601801 1.1624577 1.1624846 1.1745835 1.1782778 :EIG00106: 1.1812530 1.1892933 1.2083217 1.2085719 1.2381532 :EIG00111: 1.2606909 1.2728606 1.3131429 1.3778207 1.3778287 :EIG00116: 1.4453087 1.4467025 1.4824004 1.5006445 1.5061904 :EIG00121: 1.5099083 1.5309286 1.5426844 1.5611040 1.5614130 :EIG00126: 1.5634045 1.6006307 1.6142688 1.6341927 1.6398393 :EIG00131: 1.7240397 1.7311792 1.7607602 1.7962678 1.8693441 :EIG00136: 1.8803188 1.9239800 1.9357663 1.9373559 1.9982302 :EIG00141: 1.9983758 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386591 0.417050 2.00000000 :BAN00061: 61 0.399346 0.431680 2.00000000 :BAN00062: 62 0.413704 0.434864 2.00000000 :BAN00063: 63 0.415837 0.448649 2.00000000 :BAN00064: 64 0.417066 0.453884 2.00000000 :BAN00065: 65 0.424889 0.469148 2.00000000 :BAN00066: 66 0.426355 0.471780 2.00000000 :BAN00067: 67 0.436382 0.479261 2.00000000 :BAN00068: 68 0.437057 0.495484 1.93441345 :BAN00069: 69 0.477718 0.569786 0.06385395 :BAN00070: 70 0.483154 0.574611 0.00173260 :BAN00071: 71 0.507794 0.598738 0.00000000 :BAN00072: 72 0.513912 0.604959 0.00000000 :BAN00073: 73 0.535142 0.631869 0.00000000 :BAN00074: 74 0.545242 0.634192 0.00000000 :BAN00075: 75 0.584850 0.694084 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.151761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4308 5.2902 0.0264 2.1516 2.1558 2.1235 1.1355 1.0593 1.0231 1.0967 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2527 0.3688 0.2879 5.2144 0.4254 0.0202 0.3291 VXX VYY VZZ UP TO R :VZZ001: -0.74187 0.38165 0.36022 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.955378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1027 0.0264 2.1552 2.1504 2.1211 1.4453 1.2870 1.5213 1.4074 1.4417 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2545 0.3647 0.2891 7.0269 0.3985 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.71580 -0.64574 1.36155 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812568 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0172 0.0103 0.5292 0.5279 0.5308 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2852 1.5704 0.2897 0.0575 0.3932 0.0099 0.4141 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21689 2.80776 0.49337 -0.27648 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059473 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2847 0.1996 0.3434 0.0232 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77029 -0.86258 4.39640 4.37389 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.936539990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2077728085 = 26.5485466235 sum_i Sigma_oo(i)*n(i)/2= 83.0404135097 *n/2= 83.5464884423 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.257040043 = 26.5518026217 sum_i Sigma_oo(i)*n(i)/2= 83.1520122141 *n/2= 83.4605540686 :EORB -1.25568470951 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138605597 Ry :2S 001: 2S -59.078808563 Ry :2PP001: 2P* -50.880061096 Ry :2P 001: 2P -49.964921771 Ry :3S 001: 3S -5.843220035 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138369709 Ry :2S 002: 2S -59.078485787 Ry :2PP002: 2P* -50.879750812 Ry :2P 002: 2P -49.964610398 Ry :3S 002: 3S -5.842803783 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.943 392.943 -0.581 0.000 :1S 003: 1S -858.596974994 Ry :2S 003: 2S -108.076561224 Ry :2PP003: 2P* -96.557059942 Ry :2P 003: 2P -93.875292735 Ry :3S 003: 3S -12.950509758 Ry :3PP003: 3P* -9.080097774 Ry :3P 003: 3P -8.710101760 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446050214 Ry :2S 004: 2S -430.952226888 Ry :2PP004: 2P* -406.070171600 Ry :2P 004: 2P -378.048941574 Ry :3S 004: 3S -90.137076300 Ry :3PP004: 3P* -79.674634329 Ry :3P 004: 3P -74.261168625 Ry :3DD004: 3D* -55.838033774 Ry :3D 004: 3D -54.682737668 Ry :4S 004: 4S -16.849474428 Ry :4PP004: 4P* -13.045972561 Ry :4P 004: 4P -11.908489695 Ry :4DD004: 4D* -5.687196900 Ry :4D 004: 4D -5.494098263 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107272 0.000000 14798.373805 14804.481077 :RTO002: 2 6.104362 0.000000 14798.375654 14804.480016 :RTO003: 3 40.482939 0.000000 34820.810690 34861.293629 :RTO004: 4 272.518497 0.000000 320142.195227 320414.713724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4161371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118221 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99067 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529975 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118228 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000010 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000010 :DIS : CHARGE DISTANCE ( 0.0000042 for atom 2 spin 1) 0.0000020 :BIG check (qbig,qrms,qtot) 0.139D-05 0.167D-05 0.198D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60434 DISTAN 0.997D-05 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.209D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Bounds 0.400D+00 0.200D+00 0.168D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 2.816 RED 0.379 PRED 0.384 NEXT 0.594 :INFO : DMIXM and Projections 0.168D+00 0.594D+00 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.379D-05 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.200D-04 |PRATT|= 0.952D-05 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118221 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96306609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.452 -67.451 0.280 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.280 0.000 -67.451 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.280000000 0.000000000 -67.451000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91071 *10**21 V / m**2 V20 TOT/SRF= 0.78870 -0.02767 V22 TOT/SRF= -0.27777 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73312 0.00000 0.00000 -0.73312 0.00000 0.00000 0.00000 -0.17759 0.00000 0.00000 -0.17759 0.00000 0.00000 0.00000 0.91071 0.00000 0.00000 0.91071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61000 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99858 *10**21 V / m**2 V20 TOT/SRF= 0.86480 -0.02742 V22 TOT/SRF= -0.35050 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84979 0.00000 0.00000 -0.84979 0.00000 0.00000 0.00000 -0.14879 0.00000 0.00000 -0.14879 0.00000 0.00000 0.00000 0.99858 0.00000 0.00000 0.99858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70199 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47231 *10**21 V / m**2 V20 TOT/SRF= -0.23414 0.00128 V22 TOT/SRF= -0.33708 -0.00621 V22M TOT/SRF= -0.00572 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20190 -0.00572 0.00000 -0.20195 0.00000 0.00000 -0.00572 0.47226 0.00000 0.00000 0.47231 0.00000 0.00000 0.00000 -0.27036 0.00000 0.00000 -0.27036 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0085 0.0000 0.0085 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14483 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81947 *10**21 V / m**2 V20 TOT/SRF= 3.81675 0.02136 V22 TOT/SRF= -6.61586 -0.03670 V22M TOT/SRF= 0.00649 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81946 0.00649 0.00000 -8.81947 0.00000 0.00000 0.00649 4.41226 0.00000 0.00000 4.41226 0.00000 0.00000 0.00000 4.40720 0.00000 0.00000 4.40720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00057 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.394 -460.393 0.857 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751695E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750427E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435848E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153071E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153071E-04 :DEN : DENSITY INTEGRALS = -24452.58308747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60378 -0.60378 :VZERO:v0,v0c,v0x -1.13604 -0.35777 -0.77828 v5,v5c,v5x -1.13604 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60378 -0.80968 v5,v5c,v5x -1.41345 -0.60378 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847688 -3.3840730 -3.3830174 -3.3823866 -3.3789976 :EIG00006: -3.3784293 -3.3771729 -3.3766899 -3.3738810 -3.3732958 :EIG00011: -3.3732881 -3.3727526 -2.0351964 -2.0351098 -2.0350046 :EIG00016: -2.0349792 -2.0349726 -2.0348931 -2.0348311 -2.0348238 :EIG00021: -2.0348154 -2.0348091 -2.0345932 -2.0345906 -2.0341038 :EIG00026: -2.0340959 -2.0340303 -2.0338940 -2.0338308 -2.0337911 :EIG00031: -2.0337108 -2.0336893 -1.4879388 -1.4783903 -0.4307202 :EIG00036: -0.4301646 -0.4251952 -0.3856319 -0.3799644 -0.3799578 :EIG00041: -0.3409220 -0.2408551 -0.2235244 -0.2036054 0.1553115 :EIG00046: 0.1717434 0.1819354 0.2742526 0.2861156 0.2874482 :EIG00051: 0.2958559 0.2991941 0.3251519 0.3386083 0.3546032 :EIG00056: 0.3548515 0.3702266 0.3709338 0.3832425 0.3877073 :EIG00061: 0.4287463 0.4316724 0.4335637 0.4402476 0.4522220 :EIG00066: 0.4541987 0.4717303 0.4730458 0.4918131 0.4928498 :EIG00071: 0.5139286 0.5355958 0.5452240 0.5885471 0.6940843 :EIG00076: 0.7001153 0.7010577 0.7541122 0.7669644 0.8232543 :EIG00081: 0.8282396 0.8538892 0.8791159 0.9343702 0.9346102 :EIG00086: 0.9373411 0.9406246 0.9520104 0.9728067 0.9806585 :EIG00091: 1.0277025 1.0998839 1.0999867 1.1029794 1.1053886 :EIG00096: 1.1244747 1.1338878 1.1541717 1.1548747 1.1567907 :EIG00101: 1.1601803 1.1624578 1.1624848 1.1745837 1.1782780 :EIG00106: 1.1812532 1.1892935 1.2083218 1.2085719 1.2381534 :EIG00111: 1.2606910 1.2728607 1.3131430 1.3778209 1.3778288 :EIG00116: 1.4453088 1.4467026 1.4824005 1.5006445 1.5061906 :EIG00121: 1.5099084 1.5309286 1.5426845 1.5611042 1.5614131 :EIG00126: 1.5634046 1.6006308 1.6142689 1.6341928 1.6398393 :EIG00131: 1.7240398 1.7311793 1.7607603 1.7962679 1.8693442 :EIG00136: 1.8803190 1.9239801 1.9357664 1.9373560 1.9982303 :EIG00141: 1.9983760 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386591 0.417050 2.00000000 :BAN00061: 61 0.399346 0.431680 2.00000000 :BAN00062: 62 0.413704 0.434864 2.00000000 :BAN00063: 63 0.415837 0.448649 2.00000000 :BAN00064: 64 0.417066 0.453884 2.00000000 :BAN00065: 65 0.424889 0.469148 2.00000000 :BAN00066: 66 0.426355 0.471780 2.00000000 :BAN00067: 67 0.436382 0.479261 2.00000000 :BAN00068: 68 0.437057 0.495484 1.93441353 :BAN00069: 69 0.477718 0.569786 0.06385379 :BAN00070: 70 0.483154 0.574611 0.00173268 :BAN00071: 71 0.507794 0.598738 0.00000000 :BAN00072: 72 0.513912 0.604959 0.00000000 :BAN00073: 73 0.535142 0.631869 0.00000000 :BAN00074: 74 0.545242 0.634193 0.00000000 :BAN00075: 75 0.584850 0.694084 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2742 0.0264 2.1514 2.1559 2.1235 1.1348 1.0542 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1984 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12328 0.42366 0.69961 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4533 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2895 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41365 -0.79123 1.20487 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812640 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19139 2.83799 0.46382 -0.27243 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059200 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78728 -0.88212 4.38101 4.40627 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937734614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138604930 Ry :2S 001: 2S -59.078808337 Ry :2PP001: 2P* -50.880060807 Ry :2P 001: 2P -49.964921487 Ry :3S 001: 3S -5.843220115 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138370285 Ry :2S 002: 2S -59.078486115 Ry :2PP002: 2P* -50.879751174 Ry :2P 002: 2P -49.964610757 Ry :3S 002: 3S -5.842803848 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.943 392.943 -0.579 0.000 :1S 003: 1S -858.596975537 Ry :2S 003: 2S -108.076561692 Ry :2PP003: 2P* -96.557060425 Ry :2P 003: 2P -93.875293216 Ry :3S 003: 3S -12.950510021 Ry :3PP003: 3P* -9.080098034 Ry :3P 003: 3P -8.710102016 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446050261 Ry :2S 004: 2S -430.952226921 Ry :2PP004: 2P* -406.070171635 Ry :2P 004: 2P -378.048941609 Ry :3S 004: 3S -90.137076299 Ry :3PP004: 3P* -79.674634331 Ry :3P 004: 3P -74.261168624 Ry :3DD004: 3D* -55.838033779 Ry :3D 004: 3D -54.682737673 Ry :4S 004: 4S -16.849474325 Ry :4PP004: 4P* -13.045972454 Ry :4P 004: 4P -11.908489582 Ry :4DD004: 4D* -5.687196775 Ry :4D 004: 4D -5.494098136 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107117 0.000000 14798.373796 14804.480914 :RTO002: 2 6.104835 0.000000 14798.375661 14804.480497 :RTO003: 3 40.482700 0.000000 34820.810696 34861.293397 :RTO004: 4 272.514705 0.000000 320142.195238 320414.709943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4144205 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116982 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118221 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043331 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001123 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002514 :DIS : CHARGE DISTANCE ( 0.0076675 for atom 1 spin 1) 0.0024953 :BIG check (qbig,qrms,qtot) 0.256D-02 0.279D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60432 DISTAN 0.926D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.370D-01 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.288D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Bounds 0.841D-01 0.200D+00 0.222D+02 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 2.877 RED ****** PRED 0.594 NEXT 0.004 :INFO : DMIXM and Projections 0.841D-01 0.450D-02 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.180D-02 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.361D-03 |PRATT|= 0.795D-02 ANGLE= 81.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4253998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536006 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118285 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95279551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.451 -67.450 0.278 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.278 0.000 -67.450 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.278000000 0.000000000 -67.450000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.91132 *10**21 V / m**2 V20 TOT/SRF= 0.78923 -0.02766 V22 TOT/SRF= -0.27813 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73379 0.00000 0.00000 -0.73379 0.00000 0.00000 0.00000 -0.17754 0.00000 0.00000 -0.17754 0.00000 0.00000 0.00000 0.91132 0.00000 0.00000 0.91132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61038 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99958 *10**21 V / m**2 V20 TOT/SRF= 0.86566 -0.02741 V22 TOT/SRF= -0.34957 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84937 0.00000 0.00000 -0.84937 0.00000 0.00000 0.00000 -0.15022 0.00000 0.00000 -0.15022 0.00000 0.00000 0.00000 0.99958 0.00000 0.00000 0.99958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69944 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47118 *10**21 V / m**2 V20 TOT/SRF= -0.23457 0.00128 V22 TOT/SRF= -0.33572 -0.00621 V22M TOT/SRF= -0.00507 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20029 -0.00507 0.00000 -0.20032 0.00000 0.00000 -0.00507 0.47115 0.00000 0.00000 0.47118 0.00000 0.00000 0.00000 -0.27086 0.00000 0.00000 -0.27086 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0075 0.0000 0.0075 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.14969 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81913 *10**21 V / m**2 V20 TOT/SRF= 3.81767 0.02136 V22 TOT/SRF= -6.61499 -0.03670 V22M TOT/SRF= 0.00775 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81912 0.00775 0.00000 -8.81913 0.00000 0.00000 0.00775 4.41085 0.00000 0.00000 4.41086 0.00000 0.00000 0.00000 4.40827 0.00000 0.00000 4.40827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0006 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00029 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.401 -460.400 0.929 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750144E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435383E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152877E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152877E-04 :DEN : DENSITY INTEGRALS = -24452.58212027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35776 -0.35776 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13604 -0.35776 -0.77828 v5,v5c,v5x -1.13604 -0.35776 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60377 -0.80968 v5,v5c,v5x -1.41345 -0.60377 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847711 -3.3840753 -3.3830203 -3.3823895 -3.3789999 :EIG00006: -3.3784316 -3.3771757 -3.3766926 -3.3738837 -3.3732985 :EIG00011: -3.3732907 -3.3727552 -2.0352003 -2.0351139 -2.0350086 :EIG00016: -2.0349832 -2.0349766 -2.0348969 -2.0348350 -2.0348280 :EIG00021: -2.0348195 -2.0348132 -2.0345970 -2.0345944 -2.0341076 :EIG00026: -2.0340997 -2.0340341 -2.0338978 -2.0338349 -2.0337952 :EIG00031: -2.0337149 -2.0336934 -1.4879425 -1.4783940 -0.4307237 :EIG00036: -0.4301682 -0.4251990 -0.3856357 -0.3799679 -0.3799614 :EIG00041: -0.3409260 -0.2408592 -0.2235286 -0.2036095 0.1553079 :EIG00046: 0.1717399 0.1819317 0.2742492 0.2861120 0.2874443 :EIG00051: 0.2958521 0.2991902 0.3251493 0.3386046 0.3545993 :EIG00056: 0.3548477 0.3702231 0.3709315 0.3832399 0.3877039 :EIG00061: 0.4287436 0.4316687 0.4335612 0.4402444 0.4522186 :EIG00066: 0.4541952 0.4717272 0.4730425 0.4918096 0.4928463 :EIG00071: 0.5139265 0.5355934 0.5452219 0.5885437 0.6940805 :EIG00076: 0.7001118 0.7010539 0.7541083 0.7669607 0.8232508 :EIG00081: 0.8282362 0.8538858 0.8791124 0.9343667 0.9346066 :EIG00086: 0.9373374 0.9406210 0.9520070 0.9728030 0.9806547 :EIG00091: 1.0276987 1.0998799 1.0999827 1.1029761 1.1053849 :EIG00096: 1.1244707 1.1338837 1.1541676 1.1548707 1.1567866 :EIG00101: 1.1601761 1.1624537 1.1624806 1.1745801 1.1782738 :EIG00106: 1.1812490 1.1892893 1.2083183 1.2085682 1.2381493 :EIG00111: 1.2606873 1.2728571 1.3131394 1.3778169 1.3778248 :EIG00116: 1.4453046 1.4466987 1.4823967 1.5006406 1.5061867 :EIG00121: 1.5099047 1.5309246 1.5426804 1.5611000 1.5614089 :EIG00126: 1.5634010 1.6006270 1.6142647 1.6341890 1.6398355 :EIG00131: 1.7240359 1.7311751 1.7607565 1.7962641 1.8693402 :EIG00136: 1.8803151 1.9239759 1.9357624 1.9373523 1.9982264 :EIG00141: 1.9983720 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386587 0.417047 2.00000000 :BAN00061: 61 0.399342 0.431677 2.00000000 :BAN00062: 62 0.413702 0.434861 2.00000000 :BAN00063: 63 0.415834 0.448646 2.00000000 :BAN00064: 64 0.417063 0.453880 2.00000000 :BAN00065: 65 0.424886 0.469145 2.00000000 :BAN00066: 66 0.426352 0.471777 2.00000000 :BAN00067: 67 0.436378 0.479258 2.00000000 :BAN00068: 68 0.437054 0.495480 1.93441154 :BAN00069: 69 0.477714 0.569783 0.06385521 :BAN00070: 70 0.483151 0.574607 0.00173325 :BAN00071: 71 0.507790 0.598735 0.00000000 :BAN00072: 72 0.513910 0.604956 0.00000000 :BAN00073: 73 0.535140 0.631866 0.00000000 :BAN00074: 74 0.545240 0.634189 0.00000000 :BAN00075: 75 0.584847 0.694081 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48378 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2742 0.0264 2.1514 2.1559 2.1235 1.1348 1.0542 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1984 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12341 0.42383 0.69958 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4533 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2894 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41367 -0.79116 1.20483 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812643 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19141 2.83793 0.46385 -0.27244 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059201 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78724 -0.88218 4.38093 4.40630 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.938205141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138598309 Ry :2S 001: 2S -59.078802477 Ry :2PP001: 2P* -50.880054641 Ry :2P 001: 2P -49.964915353 Ry :3S 001: 3S -5.843222680 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138368715 Ry :2S 002: 2S -59.078486495 Ry :2PP002: 2P* -50.879751314 Ry :2P 002: 2P -49.964610917 Ry :3S 002: 3S -5.842806219 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.934 392.933 -0.626 0.000 :1S 003: 1S -858.596978198 Ry :2S 003: 2S -108.076565003 Ry :2PP003: 2P* -96.557063647 Ry :2P 003: 2P -93.875296450 Ry :3S 003: 3S -12.950513960 Ry :3PP003: 3P* -9.080101970 Ry :3P 003: 3P -8.710105961 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446053502 Ry :2S 004: 2S -430.952230370 Ry :2PP004: 2P* -406.070175050 Ry :2P 004: 2P -378.048945036 Ry :3S 004: 3S -90.137080097 Ry :3PP004: 3P* -79.674638105 Ry :3P 004: 3P -74.261172423 Ry :3DD004: 3D* -55.838037517 Ry :3D 004: 3D -54.682741418 Ry :4S 004: 4S -16.849478447 Ry :4PP004: 4P* -13.045976555 Ry :4P 004: 4P -11.908493666 Ry :4DD004: 4D* -5.687200803 Ry :4D 004: 4D -5.494102158 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107123 0.000000 14798.373671 14804.480794 :RTO002: 2 6.104834 0.000000 14798.375608 14804.480442 :RTO003: 3 40.482716 0.000000 34820.810670 34861.293386 :RTO004: 4 272.514715 0.000000 320142.195210 320414.709924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4144311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8117011 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4253998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536006 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118285 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002550 :DIS : CHARGE DISTANCE ( 0.0076657 for atom 1 spin 1) 0.0024961 :BIG check (qbig,qrms,qtot) 0.256D-02 0.279D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60430 DISTAN 0.922D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.370D-01 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Bounds 0.843D-01 0.200D+00 0.454D+02 0.843D-01 :DIRM : MEMORY 8/8 RESCALE 3.024 RED 0.998 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.843D-01 0.220D-02 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.188D-02 ANGLE= 99.2 DEGREES :DIRB : |BROYD|= 0.352D-03 |PRATT|= 0.797D-02 ANGLE= 99.0 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95279283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.468 -67.467 0.303 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.303 0.000 -67.467 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.303000000 0.000000000 -67.467000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91042 *10**21 V / m**2 V20 TOT/SRF= 0.78844 -0.02767 V22 TOT/SRF= -0.27748 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73269 0.00000 0.00000 -0.73269 0.00000 0.00000 0.00000 -0.17773 0.00000 0.00000 -0.17773 0.00000 0.00000 0.00000 0.91042 0.00000 0.00000 0.91042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60956 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99832 *10**21 V / m**2 V20 TOT/SRF= 0.86457 -0.02741 V22 TOT/SRF= -0.35035 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84951 0.00000 0.00000 -0.84951 0.00000 0.00000 0.00000 -0.14881 0.00000 0.00000 -0.14881 0.00000 0.00000 0.00000 0.99832 0.00000 0.00000 0.99832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70188 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47219 *10**21 V / m**2 V20 TOT/SRF= -0.23391 0.00128 V22 TOT/SRF= -0.33710 -0.00621 V22M TOT/SRF= -0.00566 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20205 -0.00566 0.00000 -0.20210 0.00000 0.00000 -0.00566 0.47214 0.00000 0.00000 0.47219 0.00000 0.00000 0.00000 -0.27010 0.00000 0.00000 -0.27010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0084 0.0000 0.0084 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14401 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81942 *10**21 V / m**2 V20 TOT/SRF= 3.81672 0.02136 V22 TOT/SRF= -6.61584 -0.03670 V22M TOT/SRF= 0.00661 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81942 0.00661 0.00000 -8.81942 0.00000 0.00000 0.00661 4.41225 0.00000 0.00000 4.41225 0.00000 0.00000 0.00000 4.40717 0.00000 0.00000 4.40717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.381 -460.380 0.823 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750426E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435822E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153050E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153050E-04 :DEN : DENSITY INTEGRALS = -24452.58257184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13604 -0.35777 -0.77828 v5,v5c,v5x -1.13604 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60377 -0.80968 v5,v5c,v5x -1.41345 -0.60377 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847712 -3.3840748 -3.3830205 -3.3823897 -3.3790001 :EIG00006: -3.3784310 -3.3771757 -3.3766927 -3.3738829 -3.3732977 :EIG00011: -3.3732896 -3.3727541 -2.0351973 -2.0351108 -2.0350055 :EIG00016: -2.0349801 -2.0349735 -2.0348941 -2.0348322 -2.0348249 :EIG00021: -2.0348164 -2.0348101 -2.0345942 -2.0345916 -2.0341048 :EIG00026: -2.0340969 -2.0340312 -2.0338949 -2.0338318 -2.0337921 :EIG00031: -2.0337118 -2.0336904 -1.4879395 -1.4783910 -0.4307211 :EIG00036: -0.4301654 -0.4251960 -0.3856327 -0.3799653 -0.3799586 :EIG00041: -0.3409227 -0.2408559 -0.2235252 -0.2036061 0.1553105 :EIG00046: 0.1717424 0.1819343 0.2742511 0.2861145 0.2874467 :EIG00051: 0.2958550 0.2991929 0.3251499 0.3386070 0.3546021 :EIG00056: 0.3548503 0.3702251 0.3709323 0.3832408 0.3877060 :EIG00061: 0.4287449 0.4316715 0.4335621 0.4402456 0.4522205 :EIG00066: 0.4541966 0.4717280 0.4730441 0.4918117 0.4928481 :EIG00071: 0.5139262 0.5355937 0.5452222 0.5885460 0.6940832 :EIG00076: 0.7001142 0.7010562 0.7541113 0.7669631 0.8232533 :EIG00081: 0.8282385 0.8538881 0.8791146 0.9343693 0.9346092 :EIG00086: 0.9373402 0.9406234 0.9520094 0.9728057 0.9806574 :EIG00091: 1.0277015 1.0998830 1.0999857 1.1029785 1.1053877 :EIG00096: 1.1244738 1.1338870 1.1541709 1.1548738 1.1567899 :EIG00101: 1.1601795 1.1624571 1.1624840 1.1745827 1.1782773 :EIG00106: 1.1812524 1.1892927 1.2083209 1.2085709 1.2381526 :EIG00111: 1.2606899 1.2728598 1.3131420 1.3778200 1.3778279 :EIG00116: 1.4453078 1.4467018 1.4823995 1.5006434 1.5061896 :EIG00121: 1.5099076 1.5309277 1.5426837 1.5611031 1.5614119 :EIG00126: 1.5634033 1.6006297 1.6142679 1.6341918 1.6398385 :EIG00131: 1.7240388 1.7311781 1.7607593 1.7962670 1.8693434 :EIG00136: 1.8803180 1.9239791 1.9357656 1.9373548 1.9982293 :EIG00141: 1.9983749 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386589 0.417048 2.00000000 :BAN00061: 61 0.399344 0.431678 2.00000000 :BAN00062: 62 0.413703 0.434863 2.00000000 :BAN00063: 63 0.415835 0.448647 2.00000000 :BAN00064: 64 0.417064 0.453882 2.00000000 :BAN00065: 65 0.424887 0.469146 2.00000000 :BAN00066: 66 0.426353 0.471777 2.00000000 :BAN00067: 67 0.436380 0.479259 2.00000000 :BAN00068: 68 0.437056 0.495482 1.93441220 :BAN00069: 69 0.477716 0.569785 0.06385498 :BAN00070: 70 0.483153 0.574609 0.00173281 :BAN00071: 71 0.507792 0.598737 0.00000000 :BAN00072: 72 0.513910 0.604958 0.00000000 :BAN00073: 73 0.535140 0.631868 0.00000000 :BAN00074: 74 0.545240 0.634191 0.00000000 :BAN00075: 75 0.584849 0.694083 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2742 0.0264 2.1514 2.1558 2.1235 1.1348 1.0542 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1984 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12364 0.42373 0.69991 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4533 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2894 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41376 -0.79132 1.20508 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812637 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19135 2.83795 0.46379 -0.27244 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059199 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78731 -0.88214 4.38101 4.40630 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937916427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138609128 Ry :2S 001: 2S -59.078812738 Ry :2PP001: 2P* -50.880065189 Ry :2P 001: 2P -49.964925869 Ry :3S 001: 3S -5.843223391 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138374380 Ry :2S 002: 2S -59.078489099 Ry :2PP002: 2P* -50.879754325 Ry :2P 002: 2P -49.964613893 Ry :3S 002: 3S -5.842805230 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.936 392.936 -0.559 0.000 :1S 003: 1S -858.596977910 Ry :2S 003: 2S -108.076563815 Ry :2PP003: 2P* -96.557062609 Ry :2P 003: 2P -93.875295392 Ry :3S 003: 3S -12.950511032 Ry :3PP003: 3P* -9.080099041 Ry :3P 003: 3P -8.710103002 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446050619 Ry :2S 004: 2S -430.952227331 Ry :2PP004: 2P* -406.070172033 Ry :2P 004: 2P -378.048942011 Ry :3S 004: 3S -90.137076809 Ry :3PP004: 3P* -79.674634836 Ry :3P 004: 3P -74.261169132 Ry :3DD004: 3D* -55.838034275 Ry :3D 004: 3D -54.682738171 Ry :4S 004: 4S -16.849474856 Ry :4PP004: 4P* -13.045972984 Ry :4P 004: 4P -11.908490112 Ry :4DD004: 4D* -5.687197309 Ry :4D 004: 4D -5.494098671 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107115 0.000000 14798.373823 14804.480937 :RTO002: 2 6.104835 0.000000 14798.375699 14804.480534 :RTO003: 3 40.482686 0.000000 34820.810728 34861.293414 :RTO004: 4 272.514673 0.000000 320142.195230 320414.709903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4144035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590465 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116953 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01833 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118250 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570402 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002544 :DIS : CHARGE DISTANCE ( 0.0076923 for atom 1 spin 1) 0.0025009 :BIG check (qbig,qrms,qtot) 0.256D-02 0.279D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60421 DISTAN 0.923D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.371D-01 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Bounds 0.840D-01 0.200D+00 0.100D+03 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 3.116 RED 1.003 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.840D-01 0.921D-03 :DIRP : |BROYD|= 0.461D-04 |PRATT|= 0.194D-02 ANGLE= 159.8 DEGREES :DIRB : |BROYD|= 0.628D-04 |PRATT|= 0.799D-02 ANGLE= 87.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95279862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.445 -67.444 0.264 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.264 0.000 -67.444 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.264000000 0.000000000 -67.444000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91065 *10**21 V / m**2 V20 TOT/SRF= 0.78865 -0.02767 V22 TOT/SRF= -0.27771 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73304 0.00000 0.00000 -0.73304 0.00000 0.00000 0.00000 -0.17762 0.00000 0.00000 -0.17762 0.00000 0.00000 0.00000 0.91065 0.00000 0.00000 0.91065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60991 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99851 *10**21 V / m**2 V20 TOT/SRF= 0.86474 -0.02742 V22 TOT/SRF= -0.35044 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84970 0.00000 0.00000 -0.84970 0.00000 0.00000 0.00000 -0.14881 0.00000 0.00000 -0.14881 0.00000 0.00000 0.00000 0.99851 0.00000 0.00000 0.99851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70193 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47225 *10**21 V / m**2 V20 TOT/SRF= -0.23406 0.00128 V22 TOT/SRF= -0.33707 -0.00621 V22M TOT/SRF= -0.00569 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20194 -0.00569 0.00000 -0.20199 0.00000 0.00000 -0.00569 0.47221 0.00000 0.00000 0.47225 0.00000 0.00000 0.00000 -0.27027 0.00000 0.00000 -0.27027 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0084 0.0000 0.0084 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14457 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81945 *10**21 V / m**2 V20 TOT/SRF= 3.81676 0.02136 V22 TOT/SRF= -6.61584 -0.03670 V22M TOT/SRF= 0.00653 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81945 0.00653 0.00000 -8.81945 0.00000 0.00000 0.00653 4.41224 0.00000 0.00000 4.41224 0.00000 0.00000 0.00000 4.40721 0.00000 0.00000 4.40721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00057 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.394 -460.393 0.851 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750425E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435836E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435836E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153060E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153060E-04 :DEN : DENSITY INTEGRALS = -24452.58291736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13604 -0.35777 -0.77828 v5,v5c,v5x -1.13604 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60377 -0.80968 v5,v5c,v5x -1.41345 -0.60377 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847698 -3.3840737 -3.3830185 -3.3823877 -3.3789986 :EIG00006: -3.3784299 -3.3771739 -3.3766908 -3.3738818 -3.3732966 :EIG00011: -3.3732887 -3.3727532 -2.0351967 -2.0351101 -2.0350049 :EIG00016: -2.0349796 -2.0349730 -2.0348934 -2.0348315 -2.0348242 :EIG00021: -2.0348158 -2.0348094 -2.0345936 -2.0345909 -2.0341041 :EIG00026: -2.0340963 -2.0340306 -2.0338943 -2.0338311 -2.0337914 :EIG00031: -2.0337111 -2.0336897 -1.4879390 -1.4783905 -0.4307205 :EIG00036: -0.4301648 -0.4251955 -0.3856322 -0.3799646 -0.3799580 :EIG00041: -0.3409224 -0.2408555 -0.2235248 -0.2036057 0.1553110 :EIG00046: 0.1717430 0.1819349 0.2742519 0.2861151 0.2874476 :EIG00051: 0.2958555 0.2991936 0.3251511 0.3386078 0.3546027 :EIG00056: 0.3548510 0.3702260 0.3709332 0.3832418 0.3877067 :EIG00061: 0.4287457 0.4316720 0.4335630 0.4402468 0.4522214 :EIG00066: 0.4541979 0.4717294 0.4730451 0.4918125 0.4928491 :EIG00071: 0.5139277 0.5355950 0.5452233 0.5885467 0.6940838 :EIG00076: 0.7001149 0.7010571 0.7541118 0.7669638 0.8232539 :EIG00081: 0.8282391 0.8538887 0.8791154 0.9343698 0.9346098 :EIG00086: 0.9373408 0.9406242 0.9520101 0.9728064 0.9806580 :EIG00091: 1.0277022 1.0998836 1.0999864 1.1029792 1.1053882 :EIG00096: 1.1244744 1.1338876 1.1541715 1.1548744 1.1567905 :EIG00101: 1.1601800 1.1624576 1.1624845 1.1745833 1.1782778 :EIG00106: 1.1812530 1.1892933 1.2083214 1.2085715 1.2381531 :EIG00111: 1.2606906 1.2728603 1.3131426 1.3778205 1.3778285 :EIG00116: 1.4453084 1.4467022 1.4824000 1.5006441 1.5061902 :EIG00121: 1.5099080 1.5309282 1.5426841 1.5611038 1.5614127 :EIG00126: 1.5634040 1.6006303 1.6142685 1.6341923 1.6398389 :EIG00131: 1.7240394 1.7311788 1.7607599 1.7962675 1.8693438 :EIG00136: 1.8803185 1.9239797 1.9357660 1.9373556 1.9982298 :EIG00141: 1.9983755 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386590 0.417049 2.00000000 :BAN00061: 61 0.399345 0.431679 2.00000000 :BAN00062: 62 0.413703 0.434864 2.00000000 :BAN00063: 63 0.415836 0.448648 2.00000000 :BAN00064: 64 0.417065 0.453883 2.00000000 :BAN00065: 65 0.424888 0.469148 2.00000000 :BAN00066: 66 0.426354 0.471779 2.00000000 :BAN00067: 67 0.436381 0.479260 2.00000000 :BAN00068: 68 0.437057 0.495483 1.93441298 :BAN00069: 69 0.477717 0.569786 0.06385429 :BAN00070: 70 0.483154 0.574610 0.00173273 :BAN00071: 71 0.507793 0.598738 0.00000000 :BAN00072: 72 0.513911 0.604959 0.00000000 :BAN00073: 73 0.535141 0.631869 0.00000000 :BAN00074: 74 0.545241 0.634192 0.00000000 :BAN00075: 75 0.584850 0.694084 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2742 0.0264 2.1514 2.1559 2.1235 1.1348 1.0542 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1984 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12334 0.42367 0.69967 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4533 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2894 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41369 -0.79125 1.20494 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812639 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19138 2.83797 0.46381 -0.27244 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059199 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78729 -0.88212 4.38101 4.40628 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937804853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138606379 Ry :2S 001: 2S -59.078809830 Ry :2PP001: 2P* -50.880062295 Ry :2P 001: 2P -49.964922975 Ry :3S 001: 3S -5.843221341 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138371508 Ry :2S 002: 2S -59.078487047 Ry :2PP002: 2P* -50.879752151 Ry :2P 002: 2P -49.964611730 Ry :3S 002: 3S -5.842804340 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.943 392.943 -0.575 0.000 :1S 003: 1S -858.596976208 Ry :2S 003: 2S -108.076562320 Ry :2PP003: 2P* -96.557061065 Ry :2P 003: 2P -93.875293855 Ry :3S 003: 3S -12.950510378 Ry :3PP003: 3P* -9.080098390 Ry :3P 003: 3P -8.710102367 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446050294 Ry :2S 004: 2S -430.952226968 Ry :2PP004: 2P* -406.070171679 Ry :2P 004: 2P -378.048941654 Ry :3S 004: 3S -90.137076378 Ry :3PP004: 3P* -79.674634408 Ry :3P 004: 3P -74.261168702 Ry :3DD004: 3D* -55.838033853 Ry :3D 004: 3D -54.682737748 Ry :4S 004: 4S -16.849474421 Ry :4PP004: 4P* -13.045972550 Ry :4P 004: 4P -11.908489679 Ry :4DD004: 4D* -5.687196875 Ry :4D 004: 4D -5.494098237 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107118 0.000000 14798.373803 14804.480921 :RTO002: 2 6.104835 0.000000 14798.375671 14804.480507 :RTO003: 3 40.482696 0.000000 34820.810704 34861.293399 :RTO004: 4 272.514688 0.000000 320142.195235 320414.709923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4144141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590545 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116972 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043280 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002528 :DIS : CHARGE DISTANCE ( 0.0076766 for atom 1 spin 1) 0.0024973 :BIG check (qbig,qrms,qtot) 0.256D-02 0.279D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60428 DISTAN 0.925D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.370D-01 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Bounds 0.841D-01 0.200D+00 0.100D+03 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 3.233 RED 0.999 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.841D-01 0.989D-03 :DIRP : |BROYD|= 0.172D-04 |PRATT|= 0.202D-02 ANGLE= 143.8 DEGREES :DIRB : |BROYD|= 0.458D-04 |PRATT|= 0.800D-02 ANGLE= 89.7 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118215 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95279666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.451 -67.450 0.276 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.276 0.000 -67.450 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.276000000 0.000000000 -67.450000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.91072 *10**21 V / m**2 V20 TOT/SRF= 0.78871 -0.02767 V22 TOT/SRF= -0.27770 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73306 0.00000 0.00000 -0.73306 0.00000 0.00000 0.00000 -0.17766 0.00000 0.00000 -0.17766 0.00000 0.00000 0.00000 0.91072 0.00000 0.00000 0.91072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60985 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99875 *10**21 V / m**2 V20 TOT/SRF= 0.86494 -0.02742 V22 TOT/SRF= -0.35064 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85002 0.00000 0.00000 -0.85002 0.00000 0.00000 0.00000 -0.14873 0.00000 0.00000 -0.14873 0.00000 0.00000 0.00000 0.99875 0.00000 0.00000 0.99875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70217 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47232 *10**21 V / m**2 V20 TOT/SRF= -0.23403 0.00128 V22 TOT/SRF= -0.33715 -0.00621 V22M TOT/SRF= -0.00573 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20203 -0.00573 0.00000 -0.20208 0.00000 0.00000 -0.00573 0.47227 0.00000 0.00000 0.47232 0.00000 0.00000 0.00000 -0.27024 0.00000 0.00000 -0.27024 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0085 0.0000 0.0085 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14430 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17415E+00 :EFG004: EFG = -8.81950 *10**21 V / m**2 V20 TOT/SRF= 3.81669 0.02136 V22 TOT/SRF= -6.61593 -0.03670 V22M TOT/SRF= 0.00642 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81950 0.00642 0.00000 -8.81950 0.00000 0.00000 0.00642 4.41236 0.00000 0.00000 4.41236 0.00000 0.00000 0.00000 4.40714 0.00000 0.00000 4.40714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.426 -460.425 0.881 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750445E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435868E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153076E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153076E-04 :DEN : DENSITY INTEGRALS = -24452.58306565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60378 -0.60378 :VZERO:v0,v0c,v0x -1.13605 -0.35777 -0.77828 v5,v5c,v5x -1.13605 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60378 -0.80968 v5,v5c,v5x -1.41345 -0.60378 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847699 -3.3840741 -3.3830183 -3.3823875 -3.3789987 :EIG00006: -3.3784304 -3.3771738 -3.3766907 -3.3738825 -3.3732972 :EIG00011: -3.3732896 -3.3727541 -2.0351970 -2.0351104 -2.0350052 :EIG00016: -2.0349799 -2.0349733 -2.0348938 -2.0348318 -2.0348245 :EIG00021: -2.0348161 -2.0348097 -2.0345939 -2.0345913 -2.0341045 :EIG00026: -2.0340966 -2.0340309 -2.0338947 -2.0338314 -2.0337917 :EIG00031: -2.0337114 -2.0336900 -1.4879374 -1.4783889 -0.4307188 :EIG00036: -0.4301632 -0.4251943 -0.3856308 -0.3799630 -0.3799564 :EIG00041: -0.3409227 -0.2408557 -0.2235252 -0.2036058 0.1553108 :EIG00046: 0.1717432 0.1819345 0.2742518 0.2861146 0.2874472 :EIG00051: 0.2958560 0.2991937 0.3251508 0.3386076 0.3546023 :EIG00056: 0.3548506 0.3702256 0.3709326 0.3832414 0.3877061 :EIG00061: 0.4287455 0.4316720 0.4335624 0.4402468 0.4522207 :EIG00066: 0.4541975 0.4717293 0.4730451 0.4918121 0.4928488 :EIG00071: 0.5139276 0.5355948 0.5452229 0.5885481 0.6940840 :EIG00076: 0.7001149 0.7010573 0.7541120 0.7669643 0.8232548 :EIG00081: 0.8282397 0.8538887 0.8791153 0.9343705 0.9346105 :EIG00086: 0.9373417 0.9406251 0.9520117 0.9728071 0.9806580 :EIG00091: 1.0277036 1.0998851 1.0999879 1.1029808 1.1053883 :EIG00096: 1.1244758 1.1338891 1.1541732 1.1548755 1.1567922 :EIG00101: 1.1601815 1.1624588 1.1624858 1.1745845 1.1782794 :EIG00106: 1.1812547 1.1892948 1.2083216 1.2085717 1.2381544 :EIG00111: 1.2606913 1.2728605 1.3131435 1.3778211 1.3778290 :EIG00116: 1.4453089 1.4467023 1.4824003 1.5006442 1.5061908 :EIG00121: 1.5099081 1.5309284 1.5426844 1.5611046 1.5614135 :EIG00126: 1.5634039 1.6006304 1.6142694 1.6341921 1.6398385 :EIG00131: 1.7240399 1.7311796 1.7607602 1.7962675 1.8693439 :EIG00136: 1.8803187 1.9239803 1.9357663 1.9373561 1.9982300 :EIG00141: 1.9983757 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386590 0.417049 2.00000000 :BAN00061: 61 0.399345 0.431678 2.00000000 :BAN00062: 62 0.413703 0.434864 2.00000000 :BAN00063: 63 0.415835 0.448648 2.00000000 :BAN00064: 64 0.417065 0.453883 2.00000000 :BAN00065: 65 0.424888 0.469147 2.00000000 :BAN00066: 66 0.426354 0.471779 2.00000000 :BAN00067: 67 0.436381 0.479260 2.00000000 :BAN00068: 68 0.437056 0.495483 1.93441319 :BAN00069: 69 0.477717 0.569786 0.06385414 :BAN00070: 70 0.483154 0.574611 0.00173267 :BAN00071: 71 0.507793 0.598738 0.00000000 :BAN00072: 72 0.513911 0.604959 0.00000000 :BAN00073: 73 0.535141 0.631869 0.00000000 :BAN00074: 74 0.545241 0.634192 0.00000000 :BAN00075: 75 0.584849 0.694084 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2742 0.0264 2.1514 2.1559 2.1235 1.1348 1.0542 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1984 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12321 0.42375 0.69946 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4533 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2894 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41348 -0.79119 1.20467 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812639 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19138 2.83799 0.46382 -0.27244 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059196 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78727 -0.88210 4.38101 4.40626 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937815611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138603957 Ry :2S 001: 2S -59.078808183 Ry :2PP001: 2P* -50.880060530 Ry :2P 001: 2P -49.964921220 Ry :3S 001: 3S -5.843221194 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138371268 Ry :2S 002: 2S -59.078487261 Ry :2PP002: 2P* -50.879752298 Ry :2P 002: 2P -49.964611883 Ry :3S 002: 3S -5.842804999 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.962 392.961 -0.592 0.000 :1S 003: 1S -858.596976077 Ry :2S 003: 2S -108.076562263 Ry :2PP003: 2P* -96.557060987 Ry :2P 003: 2P -93.875293779 Ry :3S 003: 3S -12.950510704 Ry :3PP003: 3P* -9.080098715 Ry :3P 003: 3P -8.710102698 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446049085 Ry :2S 004: 2S -430.952225695 Ry :2PP004: 2P* -406.070170419 Ry :2P 004: 2P -378.048940389 Ry :3S 004: 3S -90.137074996 Ry :3PP004: 3P* -79.674633033 Ry :3P 004: 3P -74.261167321 Ry :3DD004: 3D* -55.838032488 Ry :3D 004: 3D -54.682736380 Ry :4S 004: 4S -16.849472905 Ry :4PP004: 4P* -13.045971031 Ry :4P 004: 4P -11.908488154 Ry :4DD004: 4D* -5.687195341 Ry :4D 004: 4D -5.494096701 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107130 0.000000 14798.373765 14804.480895 :RTO002: 2 6.104839 0.000000 14798.375661 14804.480500 :RTO003: 3 40.482712 0.000000 34820.810694 34861.293406 :RTO004: 4 272.514643 0.000000 320142.195253 320414.709897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4143952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590669 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116974 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118215 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043384 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002554 :DIS : CHARGE DISTANCE ( 0.0076747 for atom 1 spin 1) 0.0024987 :BIG check (qbig,qrms,qtot) 0.256D-02 0.279D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60430 DISTAN 0.926D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.370D-01 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Bounds 0.841D-01 0.200D+00 0.100D+03 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 3.247 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.841D-01 0.536D-03 :DIRP : |BROYD|= 0.615D-04 |PRATT|= 0.203D-02 ANGLE= 162.8 DEGREES :DIRB : |BROYD|= 0.757D-04 |PRATT|= 0.801D-02 ANGLE= 113.5 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535910 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118201 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570360 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95279970 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.465 -67.464 0.289 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.289 0.000 -67.464 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.289000000 0.000000000 -67.464000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91075 *10**21 V / m**2 V20 TOT/SRF= 0.78874 -0.02767 V22 TOT/SRF= -0.27780 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73318 0.00000 0.00000 -0.73318 0.00000 0.00000 0.00000 -0.17757 0.00000 0.00000 -0.17757 0.00000 0.00000 0.00000 0.91075 0.00000 0.00000 0.91075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61005 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51350E+00 :EFG002: EFG = 0.99874 *10**21 V / m**2 V20 TOT/SRF= 0.86494 -0.02742 V22 TOT/SRF= -0.35059 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84996 0.00000 0.00000 -0.84996 0.00000 0.00000 0.00000 -0.14878 0.00000 0.00000 -0.14878 0.00000 0.00000 0.00000 0.99874 0.00000 0.00000 0.99874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70207 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47238 *10**21 V / m**2 V20 TOT/SRF= -0.23428 0.00128 V22 TOT/SRF= -0.33707 -0.00621 V22M TOT/SRF= -0.00575 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20181 -0.00575 0.00000 -0.20186 0.00000 0.00000 -0.00575 0.47233 0.00000 0.00000 0.47238 0.00000 0.00000 0.00000 -0.27052 0.00000 0.00000 -0.27052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0085 0.0000 0.0085 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14536 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17415E+00 :EFG004: EFG = -8.81948 *10**21 V / m**2 V20 TOT/SRF= 3.81674 0.02136 V22 TOT/SRF= -6.61588 -0.03670 V22M TOT/SRF= 0.00646 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81948 0.00646 0.00000 -8.81948 0.00000 0.00000 0.00646 4.41229 0.00000 0.00000 4.41229 0.00000 0.00000 0.00000 4.40719 0.00000 0.00000 4.40719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.398 -460.398 0.867 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750423E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435857E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153087E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153087E-04 :DEN : DENSITY INTEGRALS = -24452.58315451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35777 -0.35777 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60378 -0.60378 :VZERO:v0,v0c,v0x -1.13605 -0.35777 -0.77828 v5,v5c,v5x -1.13605 -0.35777 -0.77828 :VZERY:v0,v0c,v0x -1.41346 -0.60378 -0.80968 v5,v5c,v5x -1.41346 -0.60378 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847697 -3.3840738 -3.3830182 -3.3823874 -3.3789985 :EIG00006: -3.3784301 -3.3771736 -3.3766906 -3.3738822 -3.3732969 :EIG00011: -3.3732893 -3.3727537 -2.0351957 -2.0351091 -2.0350040 :EIG00016: -2.0349786 -2.0349720 -2.0348924 -2.0348305 -2.0348232 :EIG00021: -2.0348147 -2.0348084 -2.0345925 -2.0345899 -2.0341031 :EIG00026: -2.0340953 -2.0340296 -2.0338934 -2.0338301 -2.0337904 :EIG00031: -2.0337101 -2.0336886 -1.4879381 -1.4783896 -0.4307194 :EIG00036: -0.4301638 -0.4251945 -0.3856312 -0.3799636 -0.3799570 :EIG00041: -0.3409214 -0.2408545 -0.2235239 -0.2036048 0.1553119 :EIG00046: 0.1717439 0.1819357 0.2742526 0.2861154 0.2874481 :EIG00051: 0.2958566 0.2991947 0.3251515 0.3386085 0.3546034 :EIG00056: 0.3548517 0.3702264 0.3709333 0.3832420 0.3877069 :EIG00061: 0.4287460 0.4316730 0.4335630 0.4402474 0.4522212 :EIG00066: 0.4541980 0.4717297 0.4730457 0.4918127 0.4928495 :EIG00071: 0.5139280 0.5355952 0.5452235 0.5885481 0.6940848 :EIG00076: 0.7001155 0.7010579 0.7541129 0.7669648 0.8232550 :EIG00081: 0.8282401 0.8538895 0.8791162 0.9343709 0.9346109 :EIG00086: 0.9373419 0.9406253 0.9520113 0.9728075 0.9806588 :EIG00091: 1.0277034 1.0998846 1.0999874 1.1029803 1.1053892 :EIG00096: 1.1244754 1.1338886 1.1541725 1.1548753 1.1567915 :EIG00101: 1.1601810 1.1624585 1.1624854 1.1745845 1.1782788 :EIG00106: 1.1812539 1.1892942 1.2083224 1.2085725 1.2381541 :EIG00111: 1.2606917 1.2728613 1.3131438 1.3778215 1.3778295 :EIG00116: 1.4453095 1.4467031 1.4824011 1.5006451 1.5061913 :EIG00121: 1.5099091 1.5309292 1.5426853 1.5611048 1.5614138 :EIG00126: 1.5634050 1.6006314 1.6142697 1.6341933 1.6398398 :EIG00131: 1.7240405 1.7311800 1.7607610 1.7962685 1.8693449 :EIG00136: 1.8803196 1.9239808 1.9357672 1.9373567 1.9982309 :EIG00141: 1.9983766 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386590 0.417049 2.00000000 :BAN00061: 61 0.399345 0.431679 2.00000000 :BAN00062: 62 0.413703 0.434864 2.00000000 :BAN00063: 63 0.415836 0.448648 2.00000000 :BAN00064: 64 0.417066 0.453883 2.00000000 :BAN00065: 65 0.424888 0.469148 2.00000000 :BAN00066: 66 0.426354 0.471779 2.00000000 :BAN00067: 67 0.436381 0.479260 2.00000000 :BAN00068: 68 0.437057 0.495484 1.93441353 :BAN00069: 69 0.477718 0.569787 0.06385402 :BAN00070: 70 0.483154 0.574611 0.00173245 :BAN00071: 71 0.507794 0.598739 0.00000000 :BAN00072: 72 0.513911 0.604960 0.00000000 :BAN00073: 73 0.535141 0.631869 0.00000000 :BAN00074: 74 0.545241 0.634193 0.00000000 :BAN00075: 75 0.584850 0.694085 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2742 0.0264 2.1514 2.1559 2.1235 1.1348 1.0542 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1984 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12325 0.42371 0.69953 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1198 0.0264 2.1553 2.1502 2.1210 1.4533 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2895 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41349 -0.79121 1.20471 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812637 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19138 2.83799 0.46380 -0.27242 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059198 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78730 -0.88211 4.38102 4.40628 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937719124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138606752 Ry :2S 001: 2S -59.078810019 Ry :2PP001: 2P* -50.880062520 Ry :2P 001: 2P -49.964923196 Ry :3S 001: 3S -5.843221164 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138370941 Ry :2S 002: 2S -59.078487066 Ry :2PP002: 2P* -50.879752089 Ry :2P 002: 2P -49.964611675 Ry :3S 002: 3S -5.842804718 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.946 392.945 -0.585 0.000 :1S 003: 1S -858.596974399 Ry :2S 003: 2S -108.076560618 Ry :2PP003: 2P* -96.557059332 Ry :2P 003: 2P -93.875292125 Ry :3S 003: 3S -12.950509344 Ry :3PP003: 3P* -9.080097358 Ry :3P 003: 3P -8.710101347 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446049885 Ry :2S 004: 2S -430.952226532 Ry :2PP004: 2P* -406.070171250 Ry :2P 004: 2P -378.048941222 Ry :3S 004: 3S -90.137075869 Ry :3PP004: 3P* -79.674633903 Ry :3P 004: 3P -74.261168194 Ry :3DD004: 3D* -55.838033356 Ry :3D 004: 3D -54.682737249 Ry :4S 004: 4S -16.849473847 Ry :4PP004: 4P* -13.045971972 Ry :4P 004: 4P -11.908489097 Ry :4DD004: 4D* -5.687196279 Ry :4D 004: 4D -5.494097638 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107121 0.000000 14798.373811 14804.480932 :RTO002: 2 6.104838 0.000000 14798.375664 14804.480502 :RTO003: 3 40.482703 0.000000 34820.810685 34861.293388 :RTO004: 4 272.514699 0.000000 320142.195246 320414.709946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4143914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116956 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535910 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118201 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570360 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043425 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002514 :DIS : CHARGE DISTANCE ( 0.0076795 for atom 1 spin 1) 0.0024997 :BIG check (qbig,qrms,qtot) 0.256D-02 0.279D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60439 DISTAN 0.928D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.371D-01 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Bounds 0.840D-01 0.200D+00 0.100D+03 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 3.202 RED 1.001 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.840D-01 0.833D-03 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.200D-02 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.800D-02 ANGLE= 60.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535986 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118255 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95280058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.454 -67.453 0.282 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.282 0.000 -67.453 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.282000000 0.000000000 -67.453000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 0.91071 *10**21 V / m**2 V20 TOT/SRF= 0.78870 -0.02767 V22 TOT/SRF= -0.27781 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73317 0.00000 0.00000 -0.73317 0.00000 0.00000 0.00000 -0.17755 0.00000 0.00000 -0.17755 0.00000 0.00000 0.00000 0.91071 0.00000 0.00000 0.91071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61010 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99827 *10**21 V / m**2 V20 TOT/SRF= 0.86453 -0.02742 V22 TOT/SRF= -0.35027 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84941 0.00000 0.00000 -0.84941 0.00000 0.00000 0.00000 -0.14887 0.00000 0.00000 -0.14887 0.00000 0.00000 0.00000 0.99827 0.00000 0.00000 0.99827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70175 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47219 *10**21 V / m**2 V20 TOT/SRF= -0.23398 0.00128 V22 TOT/SRF= -0.33706 -0.00621 V22M TOT/SRF= -0.00566 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20196 -0.00566 0.00000 -0.20201 0.00000 0.00000 -0.00566 0.47215 0.00000 0.00000 0.47219 0.00000 0.00000 0.00000 -0.27018 0.00000 0.00000 -0.27018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0084 0.0000 0.0084 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14437 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81942 *10**21 V / m**2 V20 TOT/SRF= 3.81680 0.02136 V22 TOT/SRF= -6.61579 -0.03670 V22M TOT/SRF= 0.00659 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81942 0.00659 0.00000 -8.81942 0.00000 0.00000 0.00659 4.41216 0.00000 0.00000 4.41216 0.00000 0.00000 0.00000 4.40726 0.00000 0.00000 4.40726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.383 -460.382 0.846 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750420E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435818E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153043E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153043E-04 :DEN : DENSITY INTEGRALS = -24452.58306626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35776 -0.35776 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13604 -0.35776 -0.77828 v5,v5c,v5x -1.13604 -0.35776 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60377 -0.80968 v5,v5c,v5x -1.41345 -0.60377 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847670 -3.3840715 -3.3830159 -3.3823850 -3.3789958 :EIG00006: -3.3784278 -3.3771716 -3.3766886 -3.3738788 -3.3732936 :EIG00011: -3.3732858 -3.3727503 -2.0351968 -2.0351103 -2.0350051 :EIG00016: -2.0349797 -2.0349731 -2.0348936 -2.0348317 -2.0348244 :EIG00021: -2.0348159 -2.0348096 -2.0345937 -2.0345911 -2.0341043 :EIG00026: -2.0340964 -2.0340308 -2.0338945 -2.0338313 -2.0337916 :EIG00031: -2.0337113 -2.0336899 -1.4879403 -1.4783918 -0.4307219 :EIG00036: -0.4301662 -0.4251967 -0.3856335 -0.3799660 -0.3799594 :EIG00041: -0.3409227 -0.2408559 -0.2235251 -0.2036061 0.1553111 :EIG00046: 0.1717427 0.1819351 0.2742527 0.2861162 0.2874487 :EIG00051: 0.2958549 0.2991934 0.3251528 0.3386082 0.3546032 :EIG00056: 0.3548515 0.3702272 0.3709349 0.3832437 0.3877083 :EIG00061: 0.4287470 0.4316716 0.4335650 0.4402482 0.4522236 :EIG00066: 0.4542001 0.4717315 0.4730460 0.4918138 0.4928504 :EIG00071: 0.5139299 0.5355970 0.5452253 0.5885453 0.6940837 :EIG00076: 0.7001153 0.7010575 0.7541111 0.7669637 0.8232531 :EIG00081: 0.8282386 0.8538888 0.8791157 0.9343689 0.9346089 :EIG00086: 0.9373398 0.9406234 0.9520087 0.9728055 0.9806580 :EIG00091: 1.0277009 1.0998824 1.0999852 1.1029777 1.1053878 :EIG00096: 1.1244733 1.1338863 1.1541702 1.1548735 1.1567892 :EIG00101: 1.1601788 1.1624565 1.1624834 1.1745822 1.1782765 :EIG00106: 1.1812516 1.1892920 1.2083209 1.2085710 1.2381520 :EIG00111: 1.2606898 1.2728598 1.3131417 1.3778198 1.3778278 :EIG00116: 1.4453076 1.4467018 1.4823994 1.5006437 1.5061894 :EIG00121: 1.5099075 1.5309278 1.5426834 1.5611030 1.5614119 :EIG00126: 1.5634041 1.6006299 1.6142677 1.6341922 1.6398388 :EIG00131: 1.7240386 1.7311782 1.7607594 1.7962670 1.8693432 :EIG00136: 1.8803180 1.9239789 1.9357653 1.9373549 1.9982294 :EIG00141: 1.9983750 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386591 0.417051 2.00000000 :BAN00061: 61 0.399346 0.431681 2.00000000 :BAN00062: 62 0.413705 0.434865 2.00000000 :BAN00063: 63 0.415838 0.448650 2.00000000 :BAN00064: 64 0.417067 0.453885 2.00000000 :BAN00065: 65 0.424890 0.469150 2.00000000 :BAN00066: 66 0.426356 0.471781 2.00000000 :BAN00067: 67 0.436383 0.479262 2.00000000 :BAN00068: 68 0.437058 0.495484 1.93441330 :BAN00069: 69 0.477718 0.569786 0.06385362 :BAN00070: 70 0.483155 0.574610 0.00173307 :BAN00071: 71 0.507794 0.598738 0.00000000 :BAN00072: 72 0.513913 0.604959 0.00000000 :BAN00073: 73 0.535143 0.631870 0.00000000 :BAN00074: 74 0.545243 0.634193 0.00000000 :BAN00075: 75 0.584851 0.694084 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2742 0.0264 2.1514 2.1559 2.1235 1.1348 1.0542 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1983 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12324 0.42353 0.69972 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4533 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2895 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41398 -0.79124 1.20521 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812644 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19140 2.83800 0.46385 -0.27245 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059204 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78725 -0.88215 4.38100 4.40625 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937720799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138601717 Ry :2S 001: 2S -59.078805057 Ry :2PP001: 2P* -50.880057513 Ry :2P 001: 2P -49.964918195 Ry :3S 001: 3S -5.843217884 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138368955 Ry :2S 002: 2S -59.078484385 Ry :2PP002: 2P* -50.879749494 Ry :2P 002: 2P -49.964609073 Ry :3S 002: 3S -5.842802332 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.937 392.936 -0.572 0.000 :1S 003: 1S -858.596976256 Ry :2S 003: 2S -108.076562440 Ry :2PP003: 2P* -96.557061177 Ry :2P 003: 2P -93.875293968 Ry :3S 003: 3S -12.950510504 Ry :3PP003: 3P* -9.080098519 Ry :3P 003: 3P -8.710102497 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446051068 Ry :2S 004: 2S -430.952227778 Ry :2PP004: 2P* -406.070172481 Ry :2P 004: 2P -378.048942458 Ry :3S 004: 3S -90.137077279 Ry :3PP004: 3P* -79.674635304 Ry :3P 004: 3P -74.261169604 Ry :3DD004: 3D* -55.838034740 Ry :3D 004: 3D -54.682738637 Ry :4S 004: 4S -16.849475463 Ry :4PP004: 4P* -13.045973599 Ry :4P 004: 4P -11.908490736 Ry :4DD004: 4D* -5.687197952 Ry :4D 004: 4D -5.494099316 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107109 0.000000 14798.373775 14804.480884 :RTO002: 2 6.104831 0.000000 14798.375656 14804.480487 :RTO003: 3 40.482691 0.000000 34820.810702 34861.293392 :RTO004: 4 272.514730 0.000000 320142.195216 320414.709946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4144742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8117023 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535986 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118255 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043211 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002500 :DIS : CHARGE DISTANCE ( 0.0076425 for atom 1 spin 1) 0.0024875 :BIG check (qbig,qrms,qtot) 0.255D-02 0.278D-02 0.249D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60423 DISTAN 0.923D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.369D-01 % :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Bounds 0.844D-01 0.200D+00 0.621D+02 0.844D-01 :DIRM : MEMORY 8/8 RESCALE 3.260 RED 0.995 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.844D-01 0.161D-02 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.204D-02 ANGLE= 12.3 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.801D-02 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4253294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118343 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95278649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.447 -67.446 0.274 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.274 0.000 -67.446 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.274000000 0.000000000 -67.446000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.91087 *10**21 V / m**2 V20 TOT/SRF= 0.78884 -0.02766 V22 TOT/SRF= -0.27816 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73360 0.00000 0.00000 -0.73360 0.00000 0.00000 0.00000 -0.17727 0.00000 0.00000 -0.17727 0.00000 0.00000 0.00000 0.91087 0.00000 0.00000 0.91087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61076 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99749 *10**21 V / m**2 V20 TOT/SRF= 0.86385 -0.02742 V22 TOT/SRF= -0.34971 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84846 0.00000 0.00000 -0.84846 0.00000 0.00000 0.00000 -0.14903 0.00000 0.00000 -0.14903 0.00000 0.00000 0.00000 0.99749 0.00000 0.00000 0.99749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70119 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29453E+00 :EFG003: EFG = 0.47196 *10**21 V / m**2 V20 TOT/SRF= -0.23371 0.00128 V22 TOT/SRF= -0.33699 -0.00621 V22M TOT/SRF= -0.00554 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20206 -0.00554 0.00000 -0.20210 0.00000 0.00000 -0.00554 0.47192 0.00000 0.00000 0.47196 0.00000 0.00000 0.00000 -0.26986 0.00000 0.00000 -0.26986 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0082 0.0000 0.0082 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14357 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.81934 *10**21 V / m**2 V20 TOT/SRF= 3.81697 0.02136 V22 TOT/SRF= -6.61561 -0.03670 V22M TOT/SRF= 0.00676 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81934 0.00676 0.00000 -8.81934 0.00000 0.00000 0.00676 4.41189 0.00000 0.00000 4.41189 0.00000 0.00000 0.00000 4.40745 0.00000 0.00000 4.40745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.366 -460.365 0.824 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750402E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435754E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152974E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152974E-04 :DEN : DENSITY INTEGRALS = -24452.58302852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35776 -0.35776 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13603 -0.35776 -0.77828 v5,v5c,v5x -1.13603 -0.35776 -0.77828 :VZERY:v0,v0c,v0x -1.41345 -0.60377 -0.80968 v5,v5c,v5x -1.41345 -0.60377 -0.80968 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847649 -3.3840692 -3.3830135 -3.3823827 -3.3789936 :EIG00006: -3.3784255 -3.3771698 -3.3766867 -3.3738753 -3.3732901 :EIG00011: -3.3732819 -3.3727463 -2.0351966 -2.0351102 -2.0350049 :EIG00016: -2.0349795 -2.0349729 -2.0348935 -2.0348316 -2.0348243 :EIG00021: -2.0348158 -2.0348095 -2.0345936 -2.0345910 -2.0341042 :EIG00026: -2.0340963 -2.0340306 -2.0338943 -2.0338313 -2.0337915 :EIG00031: -2.0337112 -2.0336898 -1.4879437 -1.4783952 -0.4307256 :EIG00036: -0.4301699 -0.4252000 -0.3856370 -0.3799697 -0.3799630 :EIG00041: -0.3409240 -0.2408573 -0.2235263 -0.2036076 0.1553099 :EIG00046: 0.1717412 0.1819343 0.2742525 0.2861169 0.2874493 :EIG00051: 0.2958528 0.2991919 0.3251539 0.3386077 0.3546030 :EIG00056: 0.3548512 0.3702278 0.3709364 0.3832454 0.3877095 :EIG00061: 0.4287481 0.4316700 0.4335672 0.4402487 0.4522260 :EIG00066: 0.4542024 0.4717330 0.4730459 0.4918146 0.4928512 :EIG00071: 0.5139316 0.5355988 0.5452269 0.5885414 0.6940823 :EIG00076: 0.7001148 0.7010568 0.7541087 0.7669620 0.8232504 :EIG00081: 0.8282364 0.8538877 0.8791149 0.9343661 0.9346060 :EIG00086: 0.9373367 0.9406206 0.9520048 0.9728027 0.9806568 :EIG00091: 1.0276971 1.0998791 1.0999818 1.1029739 1.1053859 :EIG00096: 1.1244702 1.1338828 1.1541667 1.1548709 1.1567857 :EIG00101: 1.1601755 1.1624534 1.1624803 1.1745789 1.1782731 :EIG00106: 1.1812482 1.1892887 1.2083190 1.2085691 1.2381490 :EIG00111: 1.2606871 1.2728579 1.3131389 1.3778174 1.3778254 :EIG00116: 1.4453052 1.4466999 1.4823972 1.5006419 1.5061868 :EIG00121: 1.5099054 1.5309261 1.5426811 1.5611003 1.5614091 :EIG00126: 1.5634029 1.6006281 1.6142648 1.6341909 1.6398374 :EIG00131: 1.7240359 1.7311755 1.7607571 1.7962649 1.8693409 :EIG00136: 1.8803158 1.9239763 1.9357627 1.9373523 1.9982271 :EIG00141: 1.9983727 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386592 0.417052 2.00000000 :BAN00061: 61 0.399348 0.431683 2.00000000 :BAN00062: 62 0.413707 0.434866 2.00000000 :BAN00063: 63 0.415840 0.448652 2.00000000 :BAN00064: 64 0.417068 0.453887 2.00000000 :BAN00065: 65 0.424892 0.469151 2.00000000 :BAN00066: 66 0.426358 0.471783 2.00000000 :BAN00067: 67 0.436384 0.479264 2.00000000 :BAN00068: 68 0.437060 0.495484 1.93441170 :BAN00069: 69 0.477718 0.569785 0.06385449 :BAN00070: 70 0.483155 0.574609 0.00173380 :BAN00071: 71 0.507795 0.598737 0.00000000 :BAN00072: 72 0.513915 0.604958 0.00000000 :BAN00073: 73 0.535145 0.631869 0.00000000 :BAN00074: 74 0.545245 0.634192 0.00000000 :BAN00075: 75 0.584851 0.694082 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135639 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2741 0.0264 2.1514 2.1559 2.1235 1.1348 1.0541 1.0311 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1983 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12284 0.42309 0.69976 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4532 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2895 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41479 -0.79127 1.20606 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812650 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5705 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19142 2.83797 0.46390 -0.27248 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059213 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78719 -0.88217 4.38099 4.40621 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937697697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138599757 Ry :2S 001: 2S -59.078801901 Ry :2PP001: 2P* -50.880054501 Ry :2P 001: 2P -49.964915170 Ry :3S 001: 3S -5.843214897 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138367223 Ry :2S 002: 2S -59.078481749 Ry :2PP002: 2P* -50.879746978 Ry :2P 002: 2P -49.964606547 Ry :3S 002: 3S -5.842799710 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.926 392.926 -0.559 0.000 :1S 003: 1S -858.596975727 Ry :2S 003: 2S -108.076562187 Ry :2PP003: 2P* -96.557060893 Ry :2P 003: 2P -93.875293688 Ry :3S 003: 3S -12.950510267 Ry :3PP003: 3P* -9.080098295 Ry :3P 003: 3P -8.710102277 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446052571 Ry :2S 004: 2S -430.952229413 Ry :2PP004: 2P* -406.070174087 Ry :2P 004: 2P -378.048944075 Ry :3S 004: 3S -90.137079229 Ry :3PP004: 3P* -79.674637237 Ry :3P 004: 3P -74.261171555 Ry :3DD004: 3D* -55.838036643 Ry :3D 004: 3D -54.682740545 Ry :4S 004: 4S -16.849477899 Ry :4PP004: 4P* -13.045976056 Ry :4P 004: 4P -11.908493222 Ry :4DD004: 4D* -5.687200507 Ry :4D 004: 4D -5.494101882 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107095 0.000000 14798.373776 14804.480870 :RTO002: 2 6.104823 0.000000 14798.375653 14804.480476 :RTO003: 3 40.482652 0.000000 34820.810693 34861.293345 :RTO004: 4 272.514774 0.000000 320142.195152 320414.709926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4145733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0627016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8117076 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4253294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118343 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002478 :DIS : CHARGE DISTANCE ( 0.0076044 for atom 1 spin 1) 0.0024746 :BIG check (qbig,qrms,qtot) 0.253D-02 0.276D-02 0.247D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60403 DISTAN 0.917D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.367D-01 % :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.336D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Bounds 0.848D-01 0.200D+00 0.295D+02 0.848D-01 :DIRM : MEMORY 8/8 RESCALE 3.358 RED 0.995 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.848D-01 0.339D-02 :DIRP : |BROYD|= 0.269D-03 |PRATT|= 0.210D-02 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.388D-03 |PRATT|= 0.802D-02 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4251517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570581 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95277040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.440 -67.439 0.265 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.265 0.000 -67.439 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.265000000 0.000000000 -67.439000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 0.91150 *10**21 V / m**2 V20 TOT/SRF= 0.78938 -0.02766 V22 TOT/SRF= -0.27897 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73472 0.00000 0.00000 -0.73472 0.00000 0.00000 0.00000 -0.17678 0.00000 0.00000 -0.17678 0.00000 0.00000 0.00000 0.91150 0.00000 0.00000 0.91150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61211 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.99592 *10**21 V / m**2 V20 TOT/SRF= 0.86249 -0.02742 V22 TOT/SRF= -0.34860 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84656 0.00000 0.00000 -0.84656 0.00000 0.00000 0.00000 -0.14936 0.00000 0.00000 -0.14936 0.00000 0.00000 0.00000 0.99592 0.00000 0.00000 0.99592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70006 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29452E+00 :EFG003: EFG = 0.47163 *10**21 V / m**2 V20 TOT/SRF= -0.23328 0.00128 V22 TOT/SRF= -0.33690 -0.00621 V22M TOT/SRF= -0.00535 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20222 -0.00535 0.00000 -0.20226 0.00000 0.00000 -0.00535 0.47159 0.00000 0.00000 0.47163 0.00000 0.00000 0.00000 -0.26937 0.00000 0.00000 -0.26937 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0079 0.0000 0.0079 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.14228 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17413E+00 :EFG004: EFG = -8.81921 *10**21 V / m**2 V20 TOT/SRF= 3.81730 0.02136 V22 TOT/SRF= -6.61529 -0.03670 V22M TOT/SRF= 0.00701 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81920 0.00701 0.00000 -8.81921 0.00000 0.00000 0.00701 4.41137 0.00000 0.00000 4.41137 0.00000 0.00000 0.00000 4.40783 0.00000 0.00000 4.40783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.354 -460.354 0.811 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751530E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750371E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435645E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435645E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152841E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152841E-04 :DEN : DENSITY INTEGRALS = -24452.58321833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35775 -0.35775 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13602 -0.35775 -0.77827 v5,v5c,v5x -1.13602 -0.35775 -0.77827 :VZERY:v0,v0c,v0x -1.41344 -0.60377 -0.80967 v5,v5c,v5x -1.41344 -0.60377 -0.80967 :VZERX:v0,v0c,v0x -0.46424 0.19266 -0.65690 v5,v5c,v5x -0.46424 0.19266 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3847585 -3.3840634 -3.3830069 -3.3823760 -3.3789872 :EIG00006: -3.3784197 -3.3771645 -3.3766815 -3.3738670 -3.3732818 :EIG00011: -3.3732727 -3.3727371 -2.0351964 -2.0351101 -2.0350046 :EIG00016: -2.0349792 -2.0349726 -2.0348934 -2.0348314 -2.0348242 :EIG00021: -2.0348157 -2.0348094 -2.0345935 -2.0345909 -2.0341040 :EIG00026: -2.0340961 -2.0340304 -2.0338941 -2.0338312 -2.0337914 :EIG00031: -2.0337111 -2.0336897 -1.4879500 -1.4784015 -0.4307324 :EIG00036: -0.4301766 -0.4252063 -0.3856436 -0.3799764 -0.3799696 :EIG00041: -0.3409269 -0.2408603 -0.2235290 -0.2036108 0.1553077 :EIG00046: 0.1717382 0.1819328 0.2742526 0.2861188 0.2874510 :EIG00051: 0.2958486 0.2991890 0.3251572 0.3386071 0.3546028 :EIG00056: 0.3548509 0.3702295 0.3709404 0.3832499 0.3877127 :EIG00061: 0.4287510 0.4316668 0.4335726 0.4402508 0.4522319 :EIG00066: 0.4542081 0.4717376 0.4730466 0.4918170 0.4928536 :EIG00071: 0.5139365 0.5356035 0.5452314 0.5885341 0.6940797 :EIG00076: 0.7001142 0.7010561 0.7541039 0.7669591 0.8232453 :EIG00081: 0.8282322 0.8538858 0.8791135 0.9343606 0.9346005 :EIG00086: 0.9373310 0.9406155 0.9519977 0.9727974 0.9806545 :EIG00091: 1.0276903 1.0998730 1.0999757 1.1029668 1.1053823 :EIG00096: 1.1244646 1.1338765 1.1541605 1.1548661 1.1567794 :EIG00101: 1.1601694 1.1624478 1.1624746 1.1745727 1.1782668 :EIG00106: 1.1812419 1.1892827 1.2083152 1.2085653 1.2381434 :EIG00111: 1.2606821 1.2728543 1.3131336 1.3778129 1.3778208 :EIG00116: 1.4453006 1.4466962 1.4823929 1.5006384 1.5061816 :EIG00121: 1.5099012 1.5309226 1.5426764 1.5610953 1.5614040 :EIG00126: 1.5634006 1.6006245 1.6142595 1.6341883 1.6398345 :EIG00131: 1.7240307 1.7311706 1.7607529 1.7962606 1.8693362 :EIG00136: 1.8803114 1.9239714 1.9357574 1.9373474 1.9982227 :EIG00141: 1.9983682 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386595 0.417055 2.00000000 :BAN00061: 61 0.399351 0.431689 2.00000000 :BAN00062: 62 0.413711 0.434868 2.00000000 :BAN00063: 63 0.415844 0.448657 2.00000000 :BAN00064: 64 0.417071 0.453893 2.00000000 :BAN00065: 65 0.424897 0.469156 2.00000000 :BAN00066: 66 0.426363 0.471788 2.00000000 :BAN00067: 67 0.436388 0.479268 2.00000000 :BAN00068: 68 0.437063 0.495486 1.93440866 :BAN00069: 69 0.477719 0.569784 0.06385579 :BAN00070: 70 0.483156 0.574607 0.00173555 :BAN00071: 71 0.507796 0.598736 0.00000000 :BAN00072: 72 0.513920 0.604956 0.00000000 :BAN00073: 73 0.535149 0.631870 0.00000000 :BAN00074: 74 0.545249 0.634193 0.00000000 :BAN00075: 75 0.584853 0.694080 0.00000000 Energy to separate low and high energystates: 0.10531 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48379 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.135504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2740 0.0264 2.1514 2.1559 2.1235 1.1348 1.0541 1.0310 1.0944 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0621 -3.3401 0.0758 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2524 0.3687 0.2881 5.1982 0.4256 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.12174 0.42228 0.69946 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.972265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4265 7.1197 0.0264 2.1553 2.1502 2.1210 1.4532 1.2924 1.5195 1.4052 1.4494 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2985 6.0620 -3.3397 0.0757 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3645 0.2895 7.0440 0.3983 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.41653 -0.79121 1.20774 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812665 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.588110.0171 0.0103 0.5292 0.5280 0.5309 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2593 0.0175 -0.3864 9.9596 -2.0344 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2848 1.5706 0.2897 0.0575 0.3931 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19148 2.83796 0.46403 -0.27255 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059230 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7513 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1905 0.2846 0.1994 0.3427 0.0232 0.3935 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78703 -0.88222 4.38095 4.40608 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937578845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138592282 Ry :2S 001: 2S -59.078791895 Ry :2PP001: 2P* -50.880044787 Ry :2P 001: 2P -49.964905433 Ry :3S 001: 3S -5.843206341 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138361615 Ry :2S 002: 2S -59.078474827 Ry :2PP002: 2P* -50.879740219 Ry :2P 002: 2P -49.964599774 Ry :3S 002: 3S -5.842793723 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.918 392.917 -0.550 0.000 :1S 003: 1S -858.596973980 Ry :2S 003: 2S -108.076561154 Ry :2PP003: 2P* -96.557059760 Ry :2P 003: 2P -93.875292568 Ry :3S 003: 3S -12.950509869 Ry :3PP003: 3P* -9.080097923 Ry :3P 003: 3P -8.710101926 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446055148 Ry :2S 004: 2S -430.952232193 Ry :2PP004: 2P* -406.070176819 Ry :2P 004: 2P -378.048946823 Ry :3S 004: 3S -90.137082539 Ry :3PP004: 3P* -79.674640518 Ry :3P 004: 3P -74.261174869 Ry :3DD004: 3D* -55.838039871 Ry :3D 004: 3D -54.682743783 Ry :4S 004: 4S -16.849482135 Ry :4PP004: 4P* -13.045980337 Ry :4P 004: 4P -11.908497560 Ry :4DD004: 4D* -5.687204987 Ry :4D 004: 4D -5.494106383 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.107068 0.000000 14798.373751 14804.480818 :RTO002: 2 6.104808 0.000000 14798.375625 14804.480433 :RTO003: 3 40.482589 0.000000 34820.810659 34861.293249 :RTO004: 4 272.514859 0.000000 320142.195032 320414.709892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4147917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0625941 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0589740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8117215 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01834 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4251517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530351 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570581 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001173 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002431 :DIS : CHARGE DISTANCE ( 0.0075022 for atom 1 spin 1) 0.0024436 :BIG check (qbig,qrms,qtot) 0.250D-02 0.273D-02 0.244D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60366 DISTAN 0.906D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.362D-01 % :REDuction and DMIX in Broyd: 1.0946 0.2000 :INFO : Dynamic rescale 0.352D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Bounds 0.860D-01 0.200D+00 0.846D+00 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 3.522 RED 0.987 PRED 0.003 NEXT 0.118 :INFO : DMIXM and Projections 0.860D-01 0.118D+00 :DIRP : |BROYD|= 0.223D-01 |PRATT|= 0.220D-02 ANGLE= 11.3 DEGREES :DIRB : |BROYD|= 0.313D-01 |PRATT|= 0.805D-02 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4114645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551982 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131344 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95273469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.438 -67.437 0.261 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.261 0.000 -67.437 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.261000000 0.000000000 -67.437000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96047 *10**21 V / m**2 V20 TOT/SRF= 0.83180 -0.02748 V22 TOT/SRF= -0.33142 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81166 0.00000 0.00000 -0.81166 0.00000 0.00000 0.00000 -0.14882 0.00000 0.00000 -0.14882 0.00000 0.00000 0.00000 0.96047 0.00000 0.00000 0.96047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.69011 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51320E+00 :EFG002: EFG = 0.87195 *10**21 V / m**2 V20 TOT/SRF= 0.75513 -0.02765 V22 TOT/SRF= -0.26146 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69744 0.00000 0.00000 -0.69744 0.00000 0.00000 0.00000 -0.17451 0.00000 0.00000 -0.17451 0.00000 0.00000 0.00000 0.87195 0.00000 0.00000 0.87195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.59972 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29413E+00 :EFG003: EFG = 0.45110 *10**21 V / m**2 V20 TOT/SRF= -0.20254 0.00137 V22 TOT/SRF= -0.33410 -0.00623 V22M TOT/SRF= 0.00649 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21717 0.00649 0.00000 -0.21723 0.00000 0.00000 0.00649 0.45104 0.00000 0.00000 0.45110 0.00000 0.00000 0.00000 -0.23387 0.00000 0.00000 -0.23387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0097 0.0000 -0.0097 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.03688 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17348E+00 :EFG004: EFG = -8.80927 *10**21 V / m**2 V20 TOT/SRF= 3.84085 0.02138 V22 TOT/SRF= -6.59170 -0.03668 V22M TOT/SRF= 0.02486 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80922 0.02486 0.00000 -8.80927 0.00000 0.00000 0.02486 4.37418 0.00000 0.00000 4.37423 0.00000 0.00000 0.00000 4.43504 0.00000 0.00000 4.43504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0019 0.0000 -0.0019 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.640 -459.640 -0.274 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748081E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427676E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427676E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142670E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142670E-04 :DEN : DENSITY INTEGRALS = -24452.58795924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35683 -0.35683 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13486 -0.35683 -0.77803 v5,v5c,v5x -1.13486 -0.35683 -0.77803 :VZERY:v0,v0c,v0x -1.41280 -0.60335 -0.80945 v5,v5c,v5x -1.41280 -0.60335 -0.80945 :VZERX:v0,v0c,v0x -0.46405 0.19271 -0.65676 v5,v5c,v5x -0.46405 0.19271 -0.65676 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3843018 -3.3836337 -3.3825854 -3.3819533 -3.3785239 :EIG00006: -3.3779902 -3.3767959 -3.3763134 -3.3733169 -3.3727370 :EIG00011: -3.3725553 -3.3720134 -2.0352079 -2.0351322 -2.0350161 :EIG00016: -2.0349907 -2.0349842 -2.0349158 -2.0348521 -2.0348478 :EIG00021: -2.0348377 -2.0348315 -2.0346158 -2.0346132 -2.0341241 :EIG00026: -2.0341139 -2.0340452 -2.0339095 -2.0338556 -2.0338105 :EIG00031: -2.0337324 -2.0337135 -1.4884201 -1.4788694 -0.4312462 :EIG00036: -0.4306829 -0.4256830 -0.3861429 -0.3804816 -0.3804662 :EIG00041: -0.3411655 -0.2411028 -0.2237487 -0.2038618 0.1551240 :EIG00046: 0.1715021 0.1817986 0.2742408 0.2862436 0.2875522 :EIG00051: 0.2955208 0.2989566 0.3253784 0.3385419 0.3545660 :EIG00056: 0.3548034 0.3703326 0.3712303 0.3835542 0.3879338 :EIG00061: 0.4289533 0.4314055 0.4339561 0.4403838 0.4526545 :EIG00066: 0.4545962 0.4720520 0.4730752 0.4919796 0.4930010 :EIG00071: 0.5142765 0.5359240 0.5455576 0.5879745 0.6938701 :EIG00076: 0.7000581 0.7009792 0.7537309 0.7667199 0.8228523 :EIG00081: 0.8279088 0.8537276 0.8789903 0.9339419 0.9341752 :EIG00086: 0.9368878 0.9402181 0.9514586 0.9723894 0.9804650 :EIG00091: 1.0271675 1.0994144 1.0995117 1.1024293 1.1050999 :EIG00096: 1.1240365 1.1334005 1.1536897 1.1545026 1.1563062 :EIG00101: 1.1597128 1.1620191 1.1620440 1.1741012 1.1777957 :EIG00106: 1.1807676 1.1888286 1.2080164 1.2082624 1.2377179 :EIG00111: 1.2602920 1.2725633 1.3127225 1.3774593 1.3774658 :EIG00116: 1.4449433 1.4464035 1.4820488 1.5003607 1.5057838 :EIG00121: 1.5095703 1.5306494 1.5423120 1.5607084 1.5610103 :EIG00126: 1.5632120 1.6003401 1.6138494 1.6339794 1.6395925 :EIG00131: 1.7236282 1.7307904 1.7604227 1.7959233 1.8689679 :EIG00136: 1.8799661 1.9235859 1.9353492 1.9369646 1.9978737 :EIG00141: 1.9980163 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386842 0.417280 2.00000000 :BAN00061: 61 0.399561 0.432077 2.00000000 :BAN00062: 62 0.413997 0.435016 2.00000000 :BAN00063: 63 0.416170 0.448993 2.00000000 :BAN00064: 64 0.417290 0.454281 2.00000000 :BAN00065: 65 0.425236 0.469425 2.00000000 :BAN00066: 66 0.426713 0.472144 2.00000000 :BAN00067: 67 0.436678 0.479571 2.00000000 :BAN00068: 68 0.437316 0.495564 1.93414275 :BAN00069: 69 0.477770 0.569614 0.06396676 :BAN00070: 70 0.483241 0.574463 0.00188050 :BAN00071: 71 0.507904 0.598629 0.00000000 :BAN00072: 72 0.514260 0.604825 0.00000000 :BAN00073: 73 0.535492 0.631875 0.00000000 :BAN00074: 74 0.545556 0.634199 0.00000000 :BAN00075: 75 0.584976 0.693870 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48396 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2645 0.0264 2.1514 2.1559 2.1235 1.1330 1.0529 1.0281 1.0920 0.9585 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3688 0.2881 5.1888 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.04355 0.37075 0.67280 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1174 0.0264 2.1554 2.1503 2.1211 1.4515 1.2927 1.5203 1.4050 1.4480 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2823 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3647 0.2894 7.0417 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.55528 -0.78489 1.34018 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813753 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589210.0172 0.0103 0.5295 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3870 9.9596 -2.0344 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5716 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19507 2.83650 0.47264 -0.27757 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060431 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4805 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2004 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77640 -0.88510 4.37871 4.39769 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931778312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138140799 Ry :2S 001: 2S -59.078139558 Ry :2PP001: 2P* -50.879416565 Ry :2P 001: 2P -49.964275240 Ry :3S 001: 3S -5.842616275 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137989899 Ry :2S 002: 2S -59.077986333 Ry :2PP002: 2P* -50.879266582 Ry :2P 002: 2P -49.964124878 Ry :3S 002: 3S -5.842353078 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.382 392.382 0.137 0.000 :1S 003: 1S -858.596897556 Ry :2S 003: 2S -108.076533172 Ry :2PP003: 2P* -96.557025380 Ry :2P 003: 2P -93.875259011 Ry :3S 003: 3S -12.950511337 Ry :3PP003: 3P* -9.080101245 Ry :3P 003: 3P -8.710106398 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446258816 Ry :2S 004: 2S -430.952449241 Ry :2PP004: 2P* -406.070390730 Ry :2P 004: 2P -378.049161794 Ry :3S 004: 3S -90.137335995 Ry :3PP004: 3P* -79.674891970 Ry :3P 004: 3P -74.261428581 Ry :3DD004: 3D* -55.838287638 Ry :3D 004: 3D -54.682992279 Ry :4S 004: 4S -16.849800325 Ry :4PP004: 4P* -13.046301768 Ry :4P 004: 4P -11.908823095 Ry :4DD004: 4D* -5.687540833 Ry :4D 004: 4D -5.494443753 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105027 0.000000 14798.372805 14804.477832 :RTO002: 2 6.103635 0.000000 14798.374037 14804.477671 :RTO003: 3 40.477935 0.000000 34820.808680 34861.286615 :RTO004: 4 272.520281 0.000000 320142.186721 320414.707002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4309491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8127527 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01799 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4114645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551982 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131344 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003391 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003406 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001560 :DIS : CHARGE DISTANCE ( 0.0003984 for atom 1 spin 1) 0.0003149 :BIG check (qbig,qrms,qtot) 0.133D-03 0.230D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57547 DISTAN 0.940D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.394D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.353D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Bounds 0.172D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.531 RED 0.108 PRED 0.118 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.268D-03 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.102D-02 ANGLE= 18.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4114807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131118 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95008029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.258 -67.258 -0.137 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.137 0.000 -67.258 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.137000000 0.000000000 -67.258000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96373 *10**21 V / m**2 V20 TOT/SRF= 0.83462 -0.02748 V22 TOT/SRF= -0.32542 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80729 0.00000 0.00000 -0.80729 0.00000 0.00000 0.00000 -0.15645 0.00000 0.00000 -0.15645 0.00000 0.00000 0.00000 0.96373 0.00000 0.00000 0.96373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67533 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51319E+00 :EFG002: EFG = 0.87207 *10**21 V / m**2 V20 TOT/SRF= 0.75523 -0.02768 V22 TOT/SRF= -0.26178 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69782 0.00000 0.00000 -0.69782 0.00000 0.00000 0.00000 -0.17425 0.00000 0.00000 -0.17425 0.00000 0.00000 0.00000 0.87207 0.00000 0.00000 0.87207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60037 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29412E+00 :EFG003: EFG = 0.45571 *10**21 V / m**2 V20 TOT/SRF= -0.20539 0.00136 V22 TOT/SRF= -0.33710 -0.00623 V22M TOT/SRF= 0.00428 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21852 0.00428 0.00000 -0.21855 0.00000 0.00000 0.00428 0.45568 0.00000 0.00000 0.45571 0.00000 0.00000 0.00000 -0.23716 0.00000 0.00000 -0.23716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0063 0.0000 -0.0063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.04083 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17350E+00 :EFG004: EFG = -8.81003 *10**21 V / m**2 V20 TOT/SRF= 3.83956 0.02137 V22 TOT/SRF= -6.59322 -0.03667 V22M TOT/SRF= 0.02278 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80999 0.02278 0.00000 -8.81003 0.00000 0.00000 0.02278 4.37644 0.00000 0.00000 4.37648 0.00000 0.00000 0.00000 4.43355 0.00000 0.00000 4.43355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0017 0.0000 -0.0017 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00648 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.915 -459.915 -0.034 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745596E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745596E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428185E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428185E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142722E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142722E-04 :DEN : DENSITY INTEGRALS = -24452.58446973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35683 -0.35683 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13486 -0.35683 -0.77803 v5,v5c,v5x -1.13486 -0.35683 -0.77803 :VZERY:v0,v0c,v0x -1.41280 -0.60335 -0.80944 v5,v5c,v5x -1.41280 -0.60335 -0.80944 :VZERX:v0,v0c,v0x -0.46405 0.19272 -0.65676 v5,v5c,v5x -0.46405 0.19272 -0.65676 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842812 -3.3836301 -3.3825950 -3.3819630 -3.3785009 :EIG00006: -3.3779889 -3.3768059 -3.3763234 -3.3733142 -3.3727339 :EIG00011: -3.3725697 -3.3720283 -2.0352329 -2.0351554 -2.0350411 :EIG00016: -2.0350157 -2.0350091 -2.0349400 -2.0348764 -2.0348711 :EIG00021: -2.0348610 -2.0348547 -2.0346401 -2.0346374 -2.0341489 :EIG00026: -2.0341390 -2.0340704 -2.0339347 -2.0338787 -2.0338340 :EIG00031: -2.0337557 -2.0337366 -1.4884097 -1.4788590 -0.4312353 :EIG00036: -0.4306726 -0.4256767 -0.3861341 -0.3804705 -0.3804556 :EIG00041: -0.3411758 -0.2411135 -0.2237605 -0.2038705 0.1551185 :EIG00046: 0.1714990 0.1817914 0.2742381 0.2862402 0.2875418 :EIG00051: 0.2955180 0.2989525 0.3253771 0.3385373 0.3545597 :EIG00056: 0.3547941 0.3703239 0.3712356 0.3835460 0.3879325 :EIG00061: 0.4289529 0.4313980 0.4339544 0.4403849 0.4526553 :EIG00066: 0.4545848 0.4720536 0.4730745 0.4919780 0.4929922 :EIG00071: 0.5142773 0.5359151 0.5455637 0.5879824 0.6938655 :EIG00076: 0.7000544 0.7009723 0.7537272 0.7667184 0.8228562 :EIG00081: 0.8279122 0.8537258 0.8789870 0.9339458 0.9341774 :EIG00086: 0.9368906 0.9402206 0.9514680 0.9723916 0.9804617 :EIG00091: 1.0271749 1.0994224 1.0995196 1.1024402 1.1050982 :EIG00096: 1.1240433 1.1334082 1.1536987 1.1545077 1.1563154 :EIG00101: 1.1597199 1.1620248 1.1620500 1.1741073 1.1778045 :EIG00106: 1.1807771 1.1888363 1.2080138 1.2082576 1.2377229 :EIG00111: 1.2602930 1.2725593 1.3127245 1.3774590 1.3774663 :EIG00116: 1.4449414 1.4463990 1.4820446 1.5003568 1.5057839 :EIG00121: 1.5095668 1.5306452 1.5423078 1.5607109 1.5610122 :EIG00126: 1.5632067 1.6003349 1.6138527 1.6339734 1.6395822 :EIG00131: 1.7236274 1.7307912 1.7604223 1.7959201 1.8689649 :EIG00136: 1.8799634 1.9235853 1.9353446 1.9369644 1.9978713 :EIG00141: 1.9980141 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386833 0.417277 2.00000000 :BAN00061: 61 0.399560 0.432073 2.00000000 :BAN00062: 62 0.413979 0.435014 2.00000000 :BAN00063: 63 0.416170 0.448984 2.00000000 :BAN00064: 64 0.417296 0.454269 2.00000000 :BAN00065: 65 0.425233 0.469425 2.00000000 :BAN00066: 66 0.426710 0.472147 2.00000000 :BAN00067: 67 0.436674 0.479568 2.00000000 :BAN00068: 68 0.437311 0.495560 1.93414216 :BAN00069: 69 0.477769 0.569615 0.06396796 :BAN00070: 70 0.483241 0.574464 0.00188988 :BAN00071: 71 0.507902 0.598629 0.00000000 :BAN00072: 72 0.514261 0.604824 0.00000000 :BAN00073: 73 0.535499 0.631871 0.00000000 :BAN00074: 74 0.545547 0.634196 0.00000000 :BAN00075: 75 0.584977 0.693865 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48396 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.125503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2639 0.0264 2.1514 2.1559 2.1236 1.1329 1.0528 1.0279 1.0920 0.9583 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3688 0.2881 5.1882 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.04548 0.37939 0.66609 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1178 0.0264 2.1554 2.1503 2.1211 1.4516 1.2927 1.5204 1.4051 1.4481 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2549 0.3647 0.2894 7.0422 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.55814 -0.78129 1.33943 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589210.0172 0.0103 0.5296 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3870 9.9596 -2.0344 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5717 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19496 2.83820 0.47266 -0.27769 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060417 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2003 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77570 -0.88528 4.37867 4.39703 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.932895959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138116287 Ry :2S 001: 2S -59.078117724 Ry :2PP001: 2P* -50.879394466 Ry :2P 001: 2P -49.964253160 Ry :3S 001: 3S -5.842595663 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138026962 Ry :2S 002: 2S -59.078020193 Ry :2PP002: 2P* -50.879300979 Ry :2P 002: 2P -49.964159228 Ry :3S 002: 3S -5.842375834 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.548 392.548 -0.016 0.000 :1S 003: 1S -858.596930954 Ry :2S 003: 2S -108.076564043 Ry :2PP003: 2P* -96.557056655 Ry :2P 003: 2P -93.875290232 Ry :3S 003: 3S -12.950536461 Ry :3PP003: 3P* -9.080126240 Ry :3P 003: 3P -8.710131243 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446268956 Ry :2S 004: 2S -430.952456695 Ry :2PP004: 2P* -406.070398747 Ry :2P 004: 2P -378.049169618 Ry :3S 004: 3S -90.137338225 Ry :3PP004: 3P* -79.674894481 Ry :3P 004: 3P -74.261430798 Ry :3DD004: 3D* -55.838290622 Ry :3D 004: 3D -54.682995166 Ry :4S 004: 4S -16.849795631 Ry :4PP004: 4P* -13.046296832 Ry :4P 004: 4P -11.908817820 Ry :4DD004: 4D* -5.687534900 Ry :4D 004: 4D -5.494437714 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105003 0.000000 14798.372655 14804.477658 :RTO002: 2 6.103687 0.000000 14798.374277 14804.477964 :RTO003: 3 40.478303 0.000000 34820.808901 34861.287204 :RTO004: 4 272.520045 0.000000 320142.187692 320414.707737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4309063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0555540 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8127891 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01819 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4114807 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131118 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002929 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001391 :DIS : CHARGE DISTANCE ( 0.0004380 for atom 2 spin 1) 0.0002933 :BIG check (qbig,qrms,qtot) 0.146D-03 0.218D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57496 DISTAN 0.835D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.363D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.355D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Bounds 0.110D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.547 RED 0.919 PRED 0.992 NEXT 0.981 :INFO : DMIXM and Projections 0.102D+00 0.981D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.242D-03 ANGLE= 2.7 DEGREES :DIRB : |BROYD|= 0.681D-03 |PRATT|= 0.951D-03 ANGLE= 1.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4115684 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130886 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95008463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.367 -67.367 -0.050 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.050 0.000 -67.367 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.050000000 0.000000000 -67.367000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51303E+00 :EFG001: EFG = 0.96506 *10**21 V / m**2 V20 TOT/SRF= 0.83576 -0.02747 V22 TOT/SRF= -0.32143 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80396 0.00000 0.00000 -0.80396 0.00000 0.00000 0.00000 -0.16110 0.00000 0.00000 -0.16110 0.00000 0.00000 0.00000 0.96506 0.00000 0.00000 0.96506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.66614 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51320E+00 :EFG002: EFG = 0.87292 *10**21 V / m**2 V20 TOT/SRF= 0.75597 -0.02770 V22 TOT/SRF= -0.26281 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69927 0.00000 0.00000 -0.69927 0.00000 0.00000 0.00000 -0.17366 0.00000 0.00000 -0.17366 0.00000 0.00000 0.00000 0.87292 0.00000 0.00000 0.87292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60213 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29412E+00 :EFG003: EFG = 0.45885 *10**21 V / m**2 V20 TOT/SRF= -0.20743 0.00135 V22 TOT/SRF= -0.33908 -0.00624 V22M TOT/SRF= 0.00284 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21932 0.00284 0.00000 -0.21933 0.00000 0.00000 0.00284 0.45884 0.00000 0.00000 0.45885 0.00000 0.00000 0.00000 -0.23952 0.00000 0.00000 -0.23952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0042 0.0000 -0.0042 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.04401 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17350E+00 :EFG004: EFG = -8.81060 *10**21 V / m**2 V20 TOT/SRF= 3.83851 0.02137 V22 TOT/SRF= -6.59440 -0.03667 V22M TOT/SRF= 0.02128 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81056 0.02128 0.00000 -8.81060 0.00000 0.00000 0.02128 4.37824 0.00000 0.00000 4.37827 0.00000 0.00000 0.00000 4.43233 0.00000 0.00000 4.43233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0016 0.0000 -0.0016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00614 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.994 -459.994 0.272 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428587E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142854E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2142854E-04 :DEN : DENSITY INTEGRALS = -24452.58332532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35683 -0.35683 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13486 -0.35683 -0.77803 v5,v5c,v5x -1.13486 -0.35683 -0.77803 :VZERY:v0,v0c,v0x -1.41280 -0.60336 -0.80944 v5,v5c,v5x -1.41280 -0.60336 -0.80944 :VZERX:v0,v0c,v0x -0.46405 0.19272 -0.65676 v5,v5c,v5x -0.46405 0.19272 -0.65676 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842746 -3.3836043 -3.3825919 -3.3819599 -3.3784968 :EIG00006: -3.3779604 -3.3768020 -3.3763194 -3.3733351 -3.3727561 :EIG00011: -3.3725402 -3.3719975 -2.0352464 -2.0351677 -2.0350546 :EIG00016: -2.0350292 -2.0350227 -2.0349530 -2.0348895 -2.0348833 :EIG00021: -2.0348733 -2.0348670 -2.0346531 -2.0346504 -2.0341622 :EIG00026: -2.0341525 -2.0340841 -2.0339483 -2.0338909 -2.0338466 :EIG00031: -2.0337681 -2.0337489 -1.4884049 -1.4788543 -0.4312299 :EIG00036: -0.4306675 -0.4256728 -0.3861291 -0.3804650 -0.3804506 :EIG00041: -0.3411783 -0.2411167 -0.2237642 -0.2038728 0.1551200 :EIG00046: 0.1715003 0.1817923 0.2742426 0.2862441 0.2875418 :EIG00051: 0.2955188 0.2989541 0.3253846 0.3385398 0.3545611 :EIG00056: 0.3547936 0.3703256 0.3712457 0.3835480 0.3879388 :EIG00061: 0.4289583 0.4313968 0.4339604 0.4403928 0.4526633 :EIG00066: 0.4545862 0.4720635 0.4730804 0.4919836 0.4929936 :EIG00071: 0.5142865 0.5359175 0.5455753 0.5879877 0.6938662 :EIG00076: 0.7000563 0.7009725 0.7537281 0.7667213 0.8228603 :EIG00081: 0.8279170 0.8537289 0.8789908 0.9339500 0.9341807 :EIG00086: 0.9368936 0.9402241 0.9514732 0.9723948 0.9804642 :EIG00091: 1.0271792 1.0994261 1.0995235 1.1024459 1.1051006 :EIG00096: 1.1240468 1.1334116 1.1537022 1.1545111 1.1563191 :EIG00101: 1.1597230 1.1620277 1.1620531 1.1741115 1.1778080 :EIG00106: 1.1807807 1.1888393 1.2080154 1.2082580 1.2377257 :EIG00111: 1.2602956 1.2725596 1.3127272 1.3774609 1.3774685 :EIG00116: 1.4449423 1.4463996 1.4820452 1.5003581 1.5057866 :EIG00121: 1.5095682 1.5306459 1.5423079 1.5607142 1.5610152 :EIG00126: 1.5632086 1.6003354 1.6138562 1.6339742 1.6395810 :EIG00131: 1.7236295 1.7307942 1.7604254 1.7959224 1.8689666 :EIG00136: 1.8799656 1.9235872 1.9353448 1.9369675 1.9978738 :EIG00141: 1.9980167 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386835 0.417277 2.00000000 :BAN00061: 61 0.399566 0.432078 2.00000000 :BAN00062: 62 0.414012 0.435018 2.00000000 :BAN00063: 63 0.416178 0.448987 2.00000000 :BAN00064: 64 0.417296 0.454271 2.00000000 :BAN00065: 65 0.425238 0.469430 2.00000000 :BAN00066: 66 0.426715 0.472156 2.00000000 :BAN00067: 67 0.436679 0.479574 2.00000000 :BAN00068: 68 0.437325 0.495563 1.93415037 :BAN00069: 69 0.477775 0.569615 0.06395494 :BAN00070: 70 0.483247 0.574469 0.00189469 :BAN00071: 71 0.507907 0.598634 0.00000000 :BAN00072: 72 0.514270 0.604827 0.00000000 :BAN00073: 73 0.535511 0.631874 0.00000000 :BAN00074: 74 0.545550 0.634199 0.00000000 :BAN00075: 75 0.584984 0.693866 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48396 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2648 0.0264 2.1514 2.1559 2.1236 1.1331 1.0529 1.0281 1.0922 0.9586 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3688 0.2881 5.1891 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.04760 0.38454 0.66306 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.969778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1170 0.0264 2.1554 2.1503 2.1211 1.4514 1.2926 1.5202 1.4050 1.4479 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3647 0.2894 7.0414 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.55757 -0.78151 1.33908 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813807 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589210.0172 0.0103 0.5296 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3870 9.9596 -2.0344 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5717 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19567 2.83560 0.47204 -0.27638 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060399 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6432 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2003 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77641 -0.88410 4.37916 4.39726 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.932980066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138158705 Ry :2S 001: 2S -59.078161430 Ry :2PP001: 2P* -50.879438299 Ry :2P 001: 2P -49.964296975 Ry :3S 001: 3S -5.842624542 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137962778 Ry :2S 002: 2S -59.077958408 Ry :2PP002: 2P* -50.879238604 Ry :2P 002: 2P -49.964096910 Ry :3S 002: 3S -5.842330440 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.602 392.602 -0.194 0.000 :1S 003: 1S -858.596949097 Ry :2S 003: 2S -108.076580542 Ry :2PP003: 2P* -96.557073396 Ry :2P 003: 2P -93.875306940 Ry :3S 003: 3S -12.950550045 Ry :3PP003: 3P* -9.080139741 Ry :3P 003: 3P -8.710144661 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446279384 Ry :2S 004: 2S -430.952465399 Ry :2PP004: 2P* -406.070407813 Ry :2P 004: 2P -378.049178561 Ry :3S 004: 3S -90.137343493 Ry :3PP004: 3P* -79.674899934 Ry :3P 004: 3P -74.261436054 Ry :3DD004: 3D* -55.838296391 Ry :3D 004: 3D -54.683000870 Ry :4S 004: 4S -16.849796069 Ry :4PP004: 4P* -13.046297089 Ry :4P 004: 4P -11.908817828 Ry :4DD004: 4D* -5.687534396 Ry :4D 004: 4D -5.494437130 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105083 0.000000 14798.372911 14804.477995 :RTO002: 2 6.103550 0.000000 14798.373897 14804.477447 :RTO003: 3 40.478523 0.000000 34820.809024 34861.287547 :RTO004: 4 272.520123 0.000000 320142.188357 320414.708480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4308845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545897 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128143 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01781 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4115684 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130886 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002517 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001268 :DIS : CHARGE DISTANCE ( 0.0005458 for atom 2 spin 1) 0.0003390 :BIG check (qbig,qrms,qtot) 0.182D-03 0.266D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57484 DISTAN 0.798D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.402D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.359D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Bounds 0.927D-01 0.200D+00 0.333D+00 0.927D-01 :DIRM : MEMORY 8/8 RESCALE 3.588 RED 1.100 PRED 0.981 NEXT 0.301 :INFO : DMIXM and Projections 0.927D-01 0.301D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.213D-03 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.544D-02 |PRATT|= 0.952D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4121722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548923 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129237 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95006212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.392 -67.392 0.078 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.078 0.000 -67.392 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.078000000 0.000000000 -67.392000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51301E+00 :EFG001: EFG = 0.97720 *10**21 V / m**2 V20 TOT/SRF= 0.84628 -0.02743 V22 TOT/SRF= -0.28922 -0.00109 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77782 0.00000 0.00000 -0.77782 0.00000 0.00000 0.00000 -0.19938 0.00000 0.00000 -0.19938 0.00000 0.00000 0.00000 0.97720 0.00000 0.00000 0.97720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59193 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51318E+00 :EFG002: EFG = 0.87814 *10**21 V / m**2 V20 TOT/SRF= 0.76049 -0.02785 V22 TOT/SRF= -0.27009 -0.00110 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70916 0.00000 0.00000 -0.70916 0.00000 0.00000 0.00000 -0.16899 0.00000 0.00000 -0.16899 0.00000 0.00000 0.00000 0.87814 0.00000 0.00000 0.87814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61513 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29410E+00 :EFG003: EFG = 0.48565 *10**21 V / m**2 V20 TOT/SRF= -0.22446 0.00127 V22 TOT/SRF= -0.35592 -0.00627 V22M TOT/SRF= -0.00992 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22633 -0.00992 0.00000 -0.22647 0.00000 0.00000 -0.00992 0.48551 0.00000 0.00000 0.48565 0.00000 0.00000 0.00000 -0.25919 0.00000 0.00000 -0.25919 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0139 0.0000 0.0139 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.06737 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81525 *10**21 V / m**2 V20 TOT/SRF= 3.82996 0.02136 V22 TOT/SRF= -6.60401 -0.03666 V22M TOT/SRF= 0.00900 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81524 0.00900 0.00000 -8.81525 0.00000 0.00000 0.00900 4.39278 0.00000 0.00000 4.39279 0.00000 0.00000 0.00000 4.42246 0.00000 0.00000 4.42246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.979 -460.976 1.673 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749149E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3431844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3431844E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143720E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2143720E-04 :DEN : DENSITY INTEGRALS = -24452.56943365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35687 -0.35687 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60339 -0.60339 :VZERO:v0,v0c,v0x -1.13489 -0.35687 -0.77802 v5,v5c,v5x -1.13489 -0.35687 -0.77802 :VZERY:v0,v0c,v0x -1.41283 -0.60339 -0.80944 v5,v5c,v5x -1.41283 -0.60339 -0.80944 :VZERX:v0,v0c,v0x -0.46403 0.19274 -0.65677 v5,v5c,v5x -0.46403 0.19274 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841763 -3.3835395 -3.3826175 -3.3819855 -3.3783936 :EIG00006: -3.3779000 -3.3768279 -3.3763454 -3.3733482 -3.3727692 :EIG00011: -3.3725553 -3.3720127 -2.0353543 -2.0352655 -2.0351626 :EIG00016: -2.0351371 -2.0351306 -2.0350563 -2.0349931 -2.0349808 :EIG00021: -2.0349711 -2.0349648 -2.0347564 -2.0347538 -2.0342688 :EIG00026: -2.0342604 -2.0341932 -2.0340572 -2.0339882 -2.0339463 :EIG00031: -2.0338665 -2.0338463 -1.4883560 -1.4788055 -0.4311756 :EIG00036: -0.4306162 -0.4256353 -0.3860819 -0.3804104 -0.3803993 :EIG00041: -0.3412078 -0.2411495 -0.2238022 -0.2038978 0.1551155 :EIG00046: 0.1715018 0.1817802 0.2742520 0.2862469 0.2875122 :EIG00051: 0.2955209 0.2989549 0.3254030 0.3385384 0.3545514 :EIG00056: 0.3547684 0.3703055 0.3712926 0.3835265 0.3879531 :EIG00061: 0.4289727 0.4313784 0.4339702 0.4404210 0.4526850 :EIG00066: 0.4545503 0.4720960 0.4730988 0.4919952 0.4929707 :EIG00071: 0.5143135 0.5358933 0.5456272 0.5880359 0.6938611 :EIG00076: 0.7000537 0.7009561 0.7537295 0.7667307 0.8228914 :EIG00081: 0.8279486 0.8537383 0.8789984 0.9339822 0.9342053 :EIG00086: 0.9369192 0.9402495 0.9515239 0.9724188 0.9804675 :EIG00091: 1.0272209 1.0994647 1.0995624 1.1025018 1.1051110 :EIG00096: 1.1240811 1.1334483 1.1537418 1.1545397 1.1563603 :EIG00101: 1.1597571 1.1620568 1.1620842 1.1741496 1.1778474 :EIG00106: 1.1808216 1.1888736 1.2080203 1.2082526 1.2377530 :EIG00111: 1.2603144 1.2725559 1.3127489 1.3774715 1.3774829 :EIG00116: 1.4449471 1.4463961 1.4820429 1.5003589 1.5058030 :EIG00121: 1.5095714 1.5306427 1.5423038 1.5607369 1.5610357 :EIG00126: 1.5632053 1.6003296 1.6138829 1.6339667 1.6395554 :EIG00131: 1.7236428 1.7308127 1.7604419 1.7959291 1.8689725 :EIG00136: 1.8799735 1.9235982 1.9353409 1.9369850 1.9978829 :EIG00141: 1.9980271 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386814 0.417275 2.00000000 :BAN00061: 61 0.399583 0.432081 2.00000000 :BAN00062: 62 0.414001 0.435028 2.00000000 :BAN00063: 63 0.416200 0.448966 2.00000000 :BAN00064: 64 0.417328 0.454235 2.00000000 :BAN00065: 65 0.425244 0.469445 2.00000000 :BAN00066: 66 0.426720 0.472190 2.00000000 :BAN00067: 67 0.436679 0.479578 2.00000000 :BAN00068: 68 0.437335 0.495562 1.93415868 :BAN00069: 69 0.477793 0.569631 0.06390831 :BAN00070: 70 0.483264 0.574489 0.00193301 :BAN00071: 71 0.507919 0.598651 0.00000000 :BAN00072: 72 0.514297 0.604838 0.00000000 :BAN00073: 73 0.535567 0.631875 0.00000000 :BAN00074: 74 0.545526 0.634203 0.00000000 :BAN00075: 75 0.585010 0.693861 0.00000000 Energy to separate low and high energystates: 0.10512 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48397 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.125654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2641 0.0264 2.1514 2.1559 2.1236 1.1331 1.0527 1.0275 1.0926 0.9582 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3689 0.2881 5.1883 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.06208 0.42822 0.63386 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1176 0.0264 2.1554 2.1503 2.1210 1.4515 1.2926 1.5203 1.4053 1.4480 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2549 0.3647 0.2894 7.0419 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.56475 -0.76781 1.33255 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813994 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0172 0.0103 0.5296 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5718 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19671 2.83843 0.47106 -0.27435 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060330 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6432 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7512 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2003 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77491 -0.88304 4.37986 4.39505 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.936197103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138116727 Ry :2S 001: 2S -59.078140722 Ry :2PP001: 2P* -50.879415767 Ry :2P 001: 2P -49.964274568 Ry :3S 001: 3S -5.842581408 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137999433 Ry :2S 002: 2S -59.077990020 Ry :2PP002: 2P* -50.879270848 Ry :2P 002: 2P -49.964129109 Ry :3S 002: 3S -5.842345086 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.233 393.231 -1.067 0.000 :1S 003: 1S -858.597090142 Ry :2S 003: 2S -108.076709722 Ry :2PP003: 2P* -96.557204288 Ry :2P 003: 2P -93.875437599 Ry :3S 003: 3S -12.950657953 Ry :3PP003: 3P* -9.080247015 Ry :3P 003: 3P -8.710251275 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446352075 Ry :2S 004: 2S -430.952523869 Ry :2PP004: 2P* -406.070469258 Ry :2P 004: 2P -378.049238990 Ry :3S 004: 3S -90.137373901 Ry :3PP004: 3P* -79.674931861 Ry :3P 004: 3P -74.261466374 Ry :3DD004: 3D* -55.838330886 Ry :3D 004: 3D -54.683034836 Ry :4S 004: 4S -16.849787326 Ry :4PP004: 4P* -13.046286899 Ry :4P 004: 4P -11.908805642 Ry :4DD004: 4D* -5.687518147 Ry :4D 004: 4D -5.494420239 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105059 0.000000 14798.372718 14804.477778 :RTO002: 2 6.103506 0.000000 14798.374234 14804.477740 :RTO003: 3 40.480342 0.000000 34820.809936 34861.290277 :RTO004: 4 272.520112 0.000000 320142.193761 320414.713872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4305642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129899 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01807 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4121722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548923 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129237 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000629 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001118 :DIS : CHARGE DISTANCE ( 0.0001460 for atom 1 spin 1) 0.0000957 :BIG check (qbig,qrms,qtot) 0.487D-04 0.712D-04 0.957D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57373 DISTAN 0.400D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.112D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.350D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Bounds 0.185D+00 0.200D+00 0.134D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.503 RED 0.293 PRED 0.301 NEXT 0.748 :INFO : DMIXM and Projections 0.134D+00 0.748D+00 :DIRP : |BROYD|= 0.597D-03 |PRATT|= 0.150D-03 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.912D-03 |PRATT|= 0.401D-03 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4124897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129015 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95006321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.748 -67.745 0.606 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.606 0.000 -67.745 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.606000000 0.000000000 -67.745000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51304E+00 :EFG001: EFG = 0.97282 *10**21 V / m**2 V20 TOT/SRF= 0.84248 -0.02743 V22 TOT/SRF= -0.28922 -0.00109 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77563 0.00000 0.00000 -0.77563 0.00000 0.00000 0.00000 -0.19719 0.00000 0.00000 -0.19719 0.00000 0.00000 0.00000 0.97282 0.00000 0.00000 0.97282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59460 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.88008 *10**21 V / m**2 V20 TOT/SRF= 0.76217 -0.02784 V22 TOT/SRF= -0.27493 -0.00110 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71497 0.00000 0.00000 -0.71497 0.00000 0.00000 0.00000 -0.16511 0.00000 0.00000 -0.16511 0.00000 0.00000 0.00000 0.88008 0.00000 0.00000 0.88008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62479 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29412E+00 :EFG003: EFG = 0.48945 *10**21 V / m**2 V20 TOT/SRF= -0.22700 0.00126 V22 TOT/SRF= -0.35820 -0.00627 V22M TOT/SRF= -0.01188 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22714 -0.01188 0.00000 -0.22734 0.00000 0.00000 -0.01188 0.48926 0.00000 0.00000 0.48945 0.00000 0.00000 0.00000 -0.26211 0.00000 0.00000 -0.26211 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0166 0.0000 0.0166 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.07105 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81597 *10**21 V / m**2 V20 TOT/SRF= 3.82792 0.02136 V22 TOT/SRF= -6.60592 -0.03667 V22M TOT/SRF= 0.00723 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81597 0.00723 0.00000 -8.81597 0.00000 0.00000 0.00723 4.39587 0.00000 0.00000 4.39587 0.00000 0.00000 0.00000 4.42010 0.00000 0.00000 4.42010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.633 -460.631 1.521 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749396E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432507E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432507E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144172E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144172E-04 :DEN : DENSITY INTEGRALS = -24452.57326716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35688 -0.35688 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13490 -0.35688 -0.77802 v5,v5c,v5x -1.13490 -0.35688 -0.77802 :VZERY:v0,v0c,v0x -1.41285 -0.60341 -0.80944 v5,v5c,v5x -1.41285 -0.60341 -0.80944 :VZERX:v0,v0c,v0x -0.46403 0.19274 -0.65677 v5,v5c,v5x -0.46403 0.19274 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841669 -3.3835299 -3.3826033 -3.3819713 -3.3783843 :EIG00006: -3.3778904 -3.3768135 -3.3763309 -3.3733325 -3.3727533 :EIG00011: -3.3725482 -3.3720057 -2.0353269 -2.0352367 -2.0351351 :EIG00016: -2.0351097 -2.0351031 -2.0350280 -2.0349649 -2.0349519 :EIG00021: -2.0349422 -2.0349360 -2.0347281 -2.0347255 -2.0342409 :EIG00026: -2.0342327 -2.0341657 -2.0340297 -2.0339592 -2.0339178 :EIG00031: -2.0338378 -2.0338174 -1.4883639 -1.4788135 -0.4311811 :EIG00036: -0.4306222 -0.4256348 -0.3860848 -0.3804169 -0.3804062 :EIG00041: -0.3411876 -0.2411303 -0.2237817 -0.2038809 0.1551335 :EIG00046: 0.1715151 0.1817996 0.2742679 0.2862612 0.2875301 :EIG00051: 0.2955330 0.2989718 0.3254183 0.3385547 0.3545691 :EIG00056: 0.3547862 0.3703226 0.3713061 0.3835415 0.3879663 :EIG00061: 0.4289846 0.4313945 0.4339843 0.4404350 0.4526956 :EIG00066: 0.4545656 0.4721100 0.4731127 0.4920082 0.4929859 :EIG00071: 0.5143263 0.5359072 0.5456400 0.5880382 0.6938755 :EIG00076: 0.7000654 0.7009708 0.7537445 0.7667417 0.8228978 :EIG00081: 0.8279566 0.8537520 0.8790154 0.9339887 0.9342128 :EIG00086: 0.9369256 0.9402565 0.9515220 0.9724266 0.9804816 :EIG00091: 1.0272199 1.0994589 1.0995571 1.1024975 1.1051251 :EIG00096: 1.1240769 1.1334418 1.1537324 1.1545379 1.1563514 :EIG00101: 1.1597516 1.1620531 1.1620808 1.1741516 1.1778385 :EIG00106: 1.1808110 1.1888656 1.2080340 1.2082672 1.2377508 :EIG00111: 1.2603238 1.2725687 1.3127557 1.3774784 1.3774900 :EIG00116: 1.4449582 1.4464109 1.4820576 1.5003754 1.5058127 :EIG00121: 1.5095870 1.5306565 1.5423167 1.5607413 1.5610412 :EIG00126: 1.5632229 1.6003462 1.6138876 1.6339850 1.6395761 :EIG00131: 1.7236549 1.7308216 1.7604547 1.7959454 1.8689881 :EIG00136: 1.8799885 1.9236068 1.9353552 1.9369968 1.9978973 :EIG00141: 1.9980422 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386829 0.417289 2.00000000 :BAN00061: 61 0.399595 0.432094 2.00000000 :BAN00062: 62 0.414015 0.435040 2.00000000 :BAN00063: 63 0.416214 0.448982 2.00000000 :BAN00064: 64 0.417340 0.454250 2.00000000 :BAN00065: 65 0.425257 0.469458 2.00000000 :BAN00066: 66 0.426734 0.472204 2.00000000 :BAN00067: 67 0.436692 0.479591 2.00000000 :BAN00068: 68 0.437348 0.495577 1.93416327 :BAN00069: 69 0.477806 0.569642 0.06390756 :BAN00070: 70 0.483277 0.574498 0.00192917 :BAN00071: 71 0.507932 0.598662 0.00000000 :BAN00072: 72 0.514310 0.604848 0.00000000 :BAN00073: 73 0.535579 0.631889 0.00000000 :BAN00074: 74 0.545541 0.634217 0.00000000 :BAN00075: 75 0.585024 0.693875 0.00000000 Energy to separate low and high energystates: 0.10513 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48398 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.125649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2641 0.0264 2.1514 2.1559 2.1236 1.1331 1.0527 1.0275 1.0926 0.9582 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3689 0.2881 5.1884 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.06424 0.42680 0.63743 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1176 0.0264 2.1554 2.1503 2.1211 1.4515 1.2926 1.5202 1.4053 1.4480 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3647 0.2894 7.0419 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.56198 -0.76890 1.33088 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813973 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0172 0.0103 0.5296 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5718 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19662 2.83853 0.47073 -0.27411 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060364 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2003 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77524 -0.88319 4.38002 4.39521 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.933987621 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138105796 Ry :2S 001: 2S -59.078137650 Ry :2PP001: 2P* -50.879411867 Ry :2P 001: 2P -49.964270730 Ry :3S 001: 3S -5.842571056 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137981379 Ry :2S 002: 2S -59.077975151 Ry :2PP002: 2P* -50.879255472 Ry :2P 002: 2P -49.964113780 Ry :3S 002: 3S -5.842332953 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 393.063 393.062 -0.985 0.000 :1S 003: 1S -858.597046109 Ry :2S 003: 2S -108.076668779 Ry :2PP003: 2P* -96.557162639 Ry :2P 003: 2P -93.875396043 Ry :3S 003: 3S -12.950629057 Ry :3PP003: 3P* -9.080218224 Ry :3P 003: 3P -8.710222767 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446368349 Ry :2S 004: 2S -430.952540453 Ry :2PP004: 2P* -406.070485760 Ry :2P 004: 2P -378.049255519 Ry :3S 004: 3S -90.137390863 Ry :3PP004: 3P* -79.674948820 Ry :3P 004: 3P -74.261483317 Ry :3DD004: 3D* -55.838347834 Ry :3D 004: 3D -54.683051784 Ry :4S 004: 4S -16.849802720 Ry :4PP004: 4P* -13.046302176 Ry :4P 004: 4P -11.908820787 Ry :4DD004: 4D* -5.687532884 Ry :4D 004: 4D -5.494434920 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104994 0.000000 14798.372783 14804.477777 :RTO002: 2 6.103478 0.000000 14798.374184 14804.477662 :RTO003: 3 40.480152 0.000000 34820.809574 34861.289726 :RTO004: 4 272.521138 0.000000 320142.193876 320414.715014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4306040 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01810 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4124897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129015 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000789 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0001062 for atom 1 spin 1) 0.0000691 :BIG check (qbig,qrms,qtot) 0.354D-04 0.511D-04 0.691D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57425 DISTAN 0.217D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.811D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.349D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Bounds 0.200D+00 0.200D+00 0.147D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 3.490 RED 0.701 PRED 0.748 NEXT 0.679 :INFO : DMIXM and Projections 0.147D+00 0.679D+00 :DIRP : |BROYD|= 0.517D-03 |PRATT|= 0.892D-04 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.910D-03 |PRATT|= 0.310D-03 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4127485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128926 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95006141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.571 -67.569 0.536 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.536 0.000 -67.569 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.536000000 0.000000000 -67.569000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51306E+00 :EFG001: EFG = 0.96723 *10**21 V / m**2 V20 TOT/SRF= 0.83765 -0.02744 V22 TOT/SRF= -0.29142 -0.00109 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77504 0.00000 0.00000 -0.77504 0.00000 0.00000 0.00000 -0.19220 0.00000 0.00000 -0.19220 0.00000 0.00000 0.00000 0.96723 0.00000 0.00000 0.96723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60258 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51322E+00 :EFG002: EFG = 0.88033 *10**21 V / m**2 V20 TOT/SRF= 0.76239 -0.02783 V22 TOT/SRF= -0.28003 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72019 0.00000 0.00000 -0.72019 0.00000 0.00000 0.00000 -0.16014 0.00000 0.00000 -0.16014 0.00000 0.00000 0.00000 0.88033 0.00000 0.00000 0.88033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63619 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49377 *10**21 V / m**2 V20 TOT/SRF= -0.22960 0.00124 V22 TOT/SRF= -0.36093 -0.00627 V22M TOT/SRF= -0.01409 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22837 -0.01409 0.00000 -0.22864 0.00000 0.00000 -0.01409 0.49349 0.00000 0.00000 0.49377 0.00000 0.00000 0.00000 -0.26512 0.00000 0.00000 -0.26512 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0195 0.0000 0.0195 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.07388 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81679 *10**21 V / m**2 V20 TOT/SRF= 3.82557 0.02137 V22 TOT/SRF= -6.60810 -0.03668 V22M TOT/SRF= 0.00529 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81679 0.00529 0.00000 -8.81679 0.00000 0.00000 0.00529 4.39941 0.00000 0.00000 4.39941 0.00000 0.00000 0.00000 4.41739 0.00000 0.00000 4.41739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.378 -460.376 1.304 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749692E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433223E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433223E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144615E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144615E-04 :DEN : DENSITY INTEGRALS = -24452.57818145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60342 -0.60342 :VZERO:v0,v0c,v0x -1.13492 -0.35689 -0.77803 v5,v5c,v5x -1.13492 -0.35689 -0.77803 :VZERY:v0,v0c,v0x -1.41287 -0.60342 -0.80945 v5,v5c,v5x -1.41287 -0.60342 -0.80945 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841706 -3.3835313 -3.3825962 -3.3819642 -3.3783883 :EIG00006: -3.3778916 -3.3768062 -3.3763237 -3.3733242 -3.3727448 :EIG00011: -3.3725428 -3.3720004 -2.0352915 -2.0352000 -2.0350998 :EIG00016: -2.0350743 -2.0350678 -2.0349919 -2.0349289 -2.0349150 :EIG00021: -2.0349055 -2.0348992 -2.0346920 -2.0346894 -2.0342053 :EIG00026: -2.0341973 -2.0341304 -2.0339944 -2.0339224 -2.0338813 :EIG00031: -2.0338011 -2.0337806 -1.4883693 -1.4788190 -0.4311847 :EIG00036: -0.4306261 -0.4256331 -0.3860863 -0.3804212 -0.3804107 :EIG00041: -0.3411673 -0.2411099 -0.2237604 -0.2038631 0.1551486 :EIG00046: 0.1715276 0.1818161 0.2742785 0.2862707 0.2875454 :EIG00051: 0.2955452 0.2989874 0.3254249 0.3385677 0.3545841 :EIG00056: 0.3548019 0.3703353 0.3713129 0.3835527 0.3879726 :EIG00061: 0.4289934 0.4314105 0.4339941 0.4404416 0.4526983 :EIG00066: 0.4545764 0.4721145 0.4731212 0.4920157 0.4929974 :EIG00071: 0.5143294 0.5359157 0.5456445 0.5880412 0.6938891 :EIG00076: 0.7000752 0.7009849 0.7537589 0.7667511 0.8229040 :EIG00081: 0.8279627 0.8537637 0.8790278 0.9339941 0.9342197 :EIG00086: 0.9369326 0.9402635 0.9515216 0.9724345 0.9804930 :EIG00091: 1.0272206 1.0994560 1.0995549 1.1024948 1.1051382 :EIG00096: 1.1240753 1.1334388 1.1537270 1.1545379 1.1563463 :EIG00101: 1.1597496 1.1620520 1.1620800 1.1741544 1.1778335 :EIG00106: 1.1808045 1.1888614 1.2080466 1.2082815 1.2377512 :EIG00111: 1.2603335 1.2725815 1.3127629 1.3774856 1.3774973 :EIG00116: 1.4449706 1.4464250 1.4820717 1.5003914 1.5058219 :EIG00121: 1.5096012 1.5306702 1.5423300 1.5607459 1.5610473 :EIG00126: 1.5632373 1.6003621 1.6138932 1.6340014 1.6395944 :EIG00131: 1.7236668 1.7308307 1.7604667 1.7959590 1.8690024 :EIG00136: 1.8800015 1.9236158 1.9353692 1.9370074 1.9979097 :EIG00141: 1.9980554 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386840 0.417299 2.00000000 :BAN00061: 61 0.399601 0.432103 2.00000000 :BAN00062: 62 0.414027 0.435049 2.00000000 :BAN00063: 63 0.416220 0.448991 2.00000000 :BAN00064: 64 0.417345 0.454261 2.00000000 :BAN00065: 65 0.425265 0.469466 2.00000000 :BAN00066: 66 0.426742 0.472208 2.00000000 :BAN00067: 67 0.436700 0.479597 2.00000000 :BAN00068: 68 0.437356 0.495587 1.93415047 :BAN00069: 69 0.477814 0.569650 0.06392447 :BAN00070: 70 0.483285 0.574506 0.00192506 :BAN00071: 71 0.507940 0.598670 0.00000000 :BAN00072: 72 0.514313 0.604857 0.00000000 :BAN00073: 73 0.535583 0.631900 0.00000000 :BAN00074: 74 0.545549 0.634228 0.00000000 :BAN00075: 75 0.585032 0.693889 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.125793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2642 0.0264 2.1514 2.1559 2.1236 1.1331 1.0528 1.0276 1.0925 0.9583 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3689 0.2881 5.1885 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.06472 0.42273 0.64199 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1175 0.0264 2.1554 2.1503 2.1210 1.4515 1.2926 1.5202 1.4053 1.4480 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3647 0.2895 7.0419 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.55995 -0.77071 1.33066 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0172 0.0103 0.5296 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5718 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19638 2.83844 0.47030 -0.27391 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060385 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2003 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77562 -0.88327 4.38015 4.39547 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931828448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138112293 Ry :2S 001: 2S -59.078150866 Ry :2PP001: 2P* -50.879424462 Ry :2P 001: 2P -49.964283369 Ry :3S 001: 3S -5.842571999 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137972093 Ry :2S 002: 2S -59.077967177 Ry :2PP002: 2P* -50.879247247 Ry :2P 002: 2P -49.964105580 Ry :3S 002: 3S -5.842325720 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.947 392.946 -0.862 0.000 :1S 003: 1S -858.596990872 Ry :2S 003: 2S -108.076617547 Ry :2PP003: 2P* -96.557110547 Ry :2P 003: 2P -93.875344064 Ry :3S 003: 3S -12.950591894 Ry :3PP003: 3P* -9.080181222 Ry :3P 003: 3P -8.710186060 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446368399 Ry :2S 004: 2S -430.952542431 Ry :2PP004: 2P* -406.070487301 Ry :2P 004: 2P -378.049257207 Ry :3S 004: 3S -90.137396423 Ry :3PP004: 3P* -79.674954214 Ry :3P 004: 3P -74.261488861 Ry :3DD004: 3D* -55.838352933 Ry :3D 004: 3D -54.683056939 Ry :4S 004: 4S -16.849810642 Ry :4PP004: 4P* -13.046310145 Ry :4P 004: 4P -11.908828841 Ry :4DD004: 4D* -5.687540996 Ry :4D 004: 4D -5.494443048 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104962 0.000000 14798.372957 14804.477919 :RTO002: 2 6.103476 0.000000 14798.374186 14804.477662 :RTO003: 3 40.479821 0.000000 34820.809133 34861.288954 :RTO004: 4 272.521856 0.000000 320142.193401 320414.715257 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4305404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551708 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129242 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01810 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4127485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128926 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000521 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0000521 for atom 2 spin 1) 0.0000329 :BIG check (qbig,qrms,qtot) 0.174D-04 0.250D-04 0.329D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57463 DISTAN 0.194D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.407D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.333D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Bounds 0.271D+00 0.200D+00 0.269D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.332 RED 0.543 PRED 0.679 NEXT 0.372 :INFO : DMIXM and Projections 0.200D+00 0.372D+00 :DIRP : |BROYD|= 0.408D-03 |PRATT|= 0.104D-03 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.741D-03 |PRATT|= 0.228D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4125501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95008241 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.431 -67.430 0.442 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.442 0.000 -67.430 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.442000000 0.000000000 -67.430000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96525 *10**21 V / m**2 V20 TOT/SRF= 0.83593 -0.02744 V22 TOT/SRF= -0.29481 -0.00110 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77744 0.00000 0.00000 -0.77744 0.00000 0.00000 0.00000 -0.18782 0.00000 0.00000 -0.18782 0.00000 0.00000 0.00000 0.96525 0.00000 0.00000 0.96525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61085 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87712 *10**21 V / m**2 V20 TOT/SRF= 0.75961 -0.02784 V22 TOT/SRF= -0.28088 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71944 0.00000 0.00000 -0.71944 0.00000 0.00000 0.00000 -0.15768 0.00000 0.00000 -0.15768 0.00000 0.00000 0.00000 0.87712 0.00000 0.00000 0.87712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64046 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49592 *10**21 V / m**2 V20 TOT/SRF= -0.23032 0.00124 V22 TOT/SRF= -0.36263 -0.00627 V22M TOT/SRF= -0.01516 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22965 -0.01516 0.00000 -0.22997 0.00000 0.00000 -0.01516 0.49560 0.00000 0.00000 0.49592 0.00000 0.00000 0.00000 -0.26595 0.00000 0.00000 -0.26595 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0209 0.0000 0.0209 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07257 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17357E+00 :EFG004: EFG = -8.81711 *10**21 V / m**2 V20 TOT/SRF= 3.82462 0.02137 V22 TOT/SRF= -6.60896 -0.03667 V22M TOT/SRF= 0.00450 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81711 0.00450 0.00000 -8.81711 0.00000 0.00000 0.00450 4.40082 0.00000 0.00000 4.40082 0.00000 0.00000 0.00000 4.41629 0.00000 0.00000 4.41629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.442 -460.440 1.185 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749819E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433450E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144567E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144567E-04 :DEN : DENSITY INTEGRALS = -24452.58014186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80944 v5,v5c,v5x -1.41286 -0.60341 -0.80944 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841770 -3.3835363 -3.3825959 -3.3819640 -3.3783950 :EIG00006: -3.3778964 -3.3768062 -3.3763237 -3.3733212 -3.3727420 :EIG00011: -3.3725342 -3.3719916 -2.0352819 -2.0351899 -2.0350901 :EIG00016: -2.0350647 -2.0350582 -2.0349823 -2.0349194 -2.0349048 :EIG00021: -2.0348954 -2.0348891 -2.0346824 -2.0346797 -2.0341958 :EIG00026: -2.0341878 -2.0341209 -2.0339850 -2.0339123 -2.0338713 :EIG00031: -2.0337910 -2.0337705 -1.4883709 -1.4788206 -0.4311875 :EIG00036: -0.4306287 -0.4256362 -0.3860897 -0.3804238 -0.3804130 :EIG00041: -0.3411684 -0.2411097 -0.2237601 -0.2038632 0.1551450 :EIG00046: 0.1715257 0.1818136 0.2742750 0.2862685 0.2875465 :EIG00051: 0.2955430 0.2989855 0.3254204 0.3385653 0.3545827 :EIG00056: 0.3548011 0.3703343 0.3713119 0.3835552 0.3879694 :EIG00061: 0.4289955 0.4314088 0.4339975 0.4404377 0.4526963 :EIG00066: 0.4545792 0.4721108 0.4731177 0.4920133 0.4929975 :EIG00071: 0.5143253 0.5359167 0.5456421 0.5880365 0.6938875 :EIG00076: 0.7000739 0.7009858 0.7537557 0.7667485 0.8229007 :EIG00081: 0.8279584 0.8537619 0.8790237 0.9339893 0.9342155 :EIG00086: 0.9369292 0.9402602 0.9515179 0.9724314 0.9804895 :EIG00091: 1.0272175 1.0994550 1.0995540 1.1024911 1.1051359 :EIG00096: 1.1240747 1.1334383 1.1537272 1.1545372 1.1563464 :EIG00101: 1.1597494 1.1620514 1.1620794 1.1741510 1.1778337 :EIG00106: 1.1808050 1.1888617 1.2080433 1.2082791 1.2377505 :EIG00111: 1.2603306 1.2725795 1.3127597 1.3774833 1.3774950 :EIG00116: 1.4449698 1.4464227 1.4820687 1.5003895 1.5058185 :EIG00121: 1.5095973 1.5306686 1.5423278 1.5607431 1.5610451 :EIG00126: 1.5632336 1.6003599 1.6138910 1.6339988 1.6395908 :EIG00131: 1.7236638 1.7308287 1.7604638 1.7959539 1.8689985 :EIG00136: 1.8799969 1.9236133 1.9353657 1.9370031 1.9979051 :EIG00141: 1.9980510 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386842 0.417301 2.00000000 :BAN00061: 61 0.399599 0.432106 2.00000000 :BAN00062: 62 0.414029 0.435050 2.00000000 :BAN00063: 63 0.416219 0.448993 2.00000000 :BAN00064: 64 0.417344 0.454264 2.00000000 :BAN00065: 65 0.425267 0.469463 2.00000000 :BAN00066: 66 0.426744 0.472205 2.00000000 :BAN00067: 67 0.436700 0.479595 2.00000000 :BAN00068: 68 0.437356 0.495586 1.93412439 :BAN00069: 69 0.477811 0.569648 0.06394905 :BAN00070: 70 0.483282 0.574504 0.00192656 :BAN00071: 71 0.507937 0.598668 0.00000000 :BAN00072: 72 0.514309 0.604855 0.00000000 :BAN00073: 73 0.535581 0.631900 0.00000000 :BAN00074: 74 0.545550 0.634227 0.00000000 :BAN00075: 75 0.585031 0.693887 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.125783 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2642 0.0264 2.1514 2.1559 2.1236 1.1330 1.0528 1.0276 1.0925 0.9583 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3689 0.2881 5.1885 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.06179 0.41867 0.64312 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1175 0.0264 2.1554 2.1503 2.1211 1.4514 1.2926 1.5203 1.4053 1.4480 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3647 0.2895 7.0419 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.56234 -0.77144 1.33378 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0172 0.0103 0.5296 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5718 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19626 2.83838 0.47025 -0.27399 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060389 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2003 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77550 -0.88330 4.38010 4.39540 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931542257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138118933 Ry :2S 001: 2S -59.078156490 Ry :2PP001: 2P* -50.879430283 Ry :2P 001: 2P -49.964289170 Ry :3S 001: 3S -5.842572448 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137977285 Ry :2S 002: 2S -59.077968415 Ry :2PP002: 2P* -50.879248988 Ry :2P 002: 2P -49.964107279 Ry :3S 002: 3S -5.842324941 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.992 392.992 -0.794 0.000 :1S 003: 1S -858.596977287 Ry :2S 003: 2S -108.076605107 Ry :2PP003: 2P* -96.557097923 Ry :2P 003: 2P -93.875331463 Ry :3S 003: 3S -12.950581459 Ry :3PP003: 3P* -9.080170870 Ry :3P 003: 3P -8.710175774 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446348712 Ry :2S 004: 2S -430.952525213 Ry :2PP004: 2P* -406.070469536 Ry :2P 004: 2P -378.049239627 Ry :3S 004: 3S -90.137384200 Ry :3PP004: 3P* -79.674941739 Ry :3P 004: 3P -74.261476640 Ry :3DD004: 3D* -55.838340015 Ry :3D 004: 3D -54.683044110 Ry :4S 004: 4S -16.849804360 Ry :4PP004: 4P* -13.046304118 Ry :4P 004: 4P -11.908823155 Ry :4DD004: 4D* -5.687536044 Ry :4D 004: 4D -5.494438209 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104962 0.000000 14798.373033 14804.477995 :RTO002: 2 6.103494 0.000000 14798.374235 14804.477729 :RTO003: 3 40.479608 0.000000 34820.809045 34861.288652 :RTO004: 4 272.521620 0.000000 320142.192489 320414.714109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4306493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129114 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01808 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4125501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000227 for atom 1 spin 1) 0.0000124 :BIG check (qbig,qrms,qtot) 0.755D-05 0.977D-05 0.124D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57406 DISTAN 0.457D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.135D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Bounds 0.400D+00 0.200D+00 0.204D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.274 RED 0.314 PRED 0.372 NEXT 0.489 :INFO : DMIXM and Projections 0.200D+00 0.489D+00 :DIRP : |BROYD|= 0.620D-04 |PRATT|= 0.240D-04 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.711D-04 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4125525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129184 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95007307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.449 -67.448 0.391 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.391 0.000 -67.448 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.391000000 0.000000000 -67.448000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96441 *10**21 V / m**2 V20 TOT/SRF= 0.83520 -0.02745 V22 TOT/SRF= -0.29563 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77783 0.00000 0.00000 -0.77783 0.00000 0.00000 0.00000 -0.18658 0.00000 0.00000 -0.18658 0.00000 0.00000 0.00000 0.96441 0.00000 0.00000 0.96441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61307 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87747 *10**21 V / m**2 V20 TOT/SRF= 0.75991 -0.02784 V22 TOT/SRF= -0.28178 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72051 0.00000 0.00000 -0.72051 0.00000 0.00000 0.00000 -0.15696 0.00000 0.00000 -0.15696 0.00000 0.00000 0.00000 0.87747 0.00000 0.00000 0.87747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64225 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49637 *10**21 V / m**2 V20 TOT/SRF= -0.23048 0.00124 V22 TOT/SRF= -0.36297 -0.00627 V22M TOT/SRF= -0.01540 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22990 -0.01540 0.00000 -0.23023 0.00000 0.00000 -0.01540 0.49604 0.00000 0.00000 0.49637 0.00000 0.00000 0.00000 -0.26614 0.00000 0.00000 -0.26614 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0212 0.0000 0.0212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07235 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81720 *10**21 V / m**2 V20 TOT/SRF= 3.82423 0.02137 V22 TOT/SRF= -6.60928 -0.03667 V22M TOT/SRF= 0.00428 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81720 0.00428 0.00000 -8.81720 0.00000 0.00000 0.00428 4.40136 0.00000 0.00000 4.40136 0.00000 0.00000 0.00000 4.41584 0.00000 0.00000 4.41584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.427 -460.425 1.162 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749859E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433536E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433536E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144572E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144572E-04 :DEN : DENSITY INTEGRALS = -24452.58045345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80944 v5,v5c,v5x -1.41286 -0.60341 -0.80944 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841773 -3.3835363 -3.3825931 -3.3819611 -3.3783954 :EIG00006: -3.3778963 -3.3768034 -3.3763208 -3.3733189 -3.3727396 :EIG00011: -3.3725336 -3.3719911 -2.0352842 -2.0351922 -2.0350925 :EIG00016: -2.0350670 -2.0350605 -2.0349847 -2.0349218 -2.0349071 :EIG00021: -2.0348977 -2.0348914 -2.0346848 -2.0346821 -2.0341982 :EIG00026: -2.0341902 -2.0341233 -2.0339873 -2.0339147 -2.0338736 :EIG00031: -2.0337934 -2.0337728 -1.4883688 -1.4788184 -0.4311859 :EIG00036: -0.4306269 -0.4256349 -0.3860880 -0.3804220 -0.3804111 :EIG00041: -0.3411686 -0.2411100 -0.2237604 -0.2038631 0.1551450 :EIG00046: 0.1715259 0.1818138 0.2742754 0.2862684 0.2875476 :EIG00051: 0.2955432 0.2989856 0.3254213 0.3385656 0.3545827 :EIG00056: 0.3548015 0.3703354 0.3713120 0.3835569 0.3879694 :EIG00061: 0.4289964 0.4314088 0.4339985 0.4404385 0.4526964 :EIG00066: 0.4545812 0.4721118 0.4731183 0.4920133 0.4929988 :EIG00071: 0.5143265 0.5359186 0.5456423 0.5880373 0.6938875 :EIG00076: 0.7000739 0.7009865 0.7537558 0.7667494 0.8229014 :EIG00081: 0.8279589 0.8537624 0.8790242 0.9339900 0.9342164 :EIG00086: 0.9369299 0.9402609 0.9515190 0.9724321 0.9804898 :EIG00091: 1.0272188 1.0994571 1.0995562 1.1024926 1.1051361 :EIG00096: 1.1240769 1.1334406 1.1537299 1.1545392 1.1563490 :EIG00101: 1.1597517 1.1620537 1.1620817 1.1741520 1.1778364 :EIG00106: 1.1808079 1.1888643 1.2080433 1.2082794 1.2377524 :EIG00111: 1.2603308 1.2725796 1.3127603 1.3774846 1.3774962 :EIG00116: 1.4449704 1.4464231 1.4820690 1.5003894 1.5058194 :EIG00121: 1.5095973 1.5306690 1.5423283 1.5607444 1.5610466 :EIG00126: 1.5632338 1.6003599 1.6138924 1.6339985 1.6395911 :EIG00131: 1.7236643 1.7308299 1.7604642 1.7959540 1.8689988 :EIG00136: 1.8799972 1.9236142 1.9353660 1.9370035 1.9979055 :EIG00141: 1.9980514 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386844 0.417302 2.00000000 :BAN00061: 61 0.399599 0.432107 2.00000000 :BAN00062: 62 0.414030 0.435051 2.00000000 :BAN00063: 63 0.416220 0.448994 2.00000000 :BAN00064: 64 0.417345 0.454266 2.00000000 :BAN00065: 65 0.425268 0.469464 2.00000000 :BAN00066: 66 0.426745 0.472206 2.00000000 :BAN00067: 67 0.436701 0.479596 2.00000000 :BAN00068: 68 0.437356 0.495587 1.93412423 :BAN00069: 69 0.477812 0.569649 0.06395009 :BAN00070: 70 0.483282 0.574505 0.00192568 :BAN00071: 71 0.507937 0.598668 0.00000000 :BAN00072: 72 0.514310 0.604855 0.00000000 :BAN00073: 73 0.535581 0.631900 0.00000000 :BAN00074: 74 0.545551 0.634227 0.00000000 :BAN00075: 75 0.585031 0.693888 0.00000000 Energy to separate low and high energystates: 0.10514 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.125771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4309 5.2642 0.0264 2.1514 2.1559 2.1236 1.1330 1.0528 1.0276 1.0925 0.9583 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2523 0.3689 0.2881 5.1885 0.4258 0.0202 0.3294 VXX VYY VZZ UP TO R :VZZ001: -1.06128 0.41763 0.64365 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4267 7.1175 0.0264 2.1554 2.1503 2.1211 1.4514 1.2926 1.5203 1.4052 1.4480 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3647 0.2895 7.0419 0.3986 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.56195 -0.77162 1.33357 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0172 0.0103 0.5296 0.5284 0.5313 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2848 1.5718 0.2896 0.0576 0.3934 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19628 2.83839 0.47029 -0.27402 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060387 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2056 0.0242 1.6554 1.6433 1.6433 0.0444 0.0411 0.0471 0.0461 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1907 0.2846 0.2003 0.3429 0.0232 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77549 -0.88334 4.38008 4.39541 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931547876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1075353676 = 26.5352210406 sum_i Sigma_oo(i)*n(i)/2= 82.874487636 *n/2= 83.3771566557 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3057797522 = 26.5589566075 sum_i Sigma_oo(i)*n(i)/2= 83.2583725936 *n/2= 83.5004368656 :EORB -1.24422608493 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138113032 Ry :2S 001: 2S -59.078152182 Ry :2PP001: 2P* -50.879425714 Ry :2P 001: 2P -49.964284623 Ry :3S 001: 3S -5.842570700 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137975855 Ry :2S 002: 2S -59.077966672 Ry :2PP002: 2P* -50.879247266 Ry :2P 002: 2P -49.964105556 Ry :3S 002: 3S -5.842323772 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.986 392.985 -0.781 0.000 :1S 003: 1S -858.596983789 Ry :2S 003: 2S -108.076610525 Ry :2PP003: 2P* -96.557103552 Ry :2P 003: 2P -93.875337065 Ry :3S 003: 3S -12.950583973 Ry :3PP003: 3P* -9.080173365 Ry :3P 003: 3P -8.710178213 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446341445 Ry :2S 004: 2S -430.952518486 Ry :2PP004: 2P* -406.070462692 Ry :2P 004: 2P -378.049232822 Ry :3S 004: 3S -90.137378543 Ry :3PP004: 3P* -79.674936028 Ry :3P 004: 3P -74.261470985 Ry :3DD004: 3D* -55.838334209 Ry :3D 004: 3D -54.683038324 Ry :4S 004: 4S -16.849800096 Ry :4PP004: 4P* -13.046299920 Ry :4P 004: 4P -11.908819043 Ry :4DD004: 4D* -5.687532123 Ry :4D 004: 4D -5.494434317 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104965 0.000000 14798.372971 14804.477936 :RTO002: 2 6.103494 0.000000 14798.374226 14804.477720 :RTO003: 3 40.479626 0.000000 34820.809136 34861.288763 :RTO004: 4 272.521507 0.000000 320142.192280 320414.713787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4306672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129152 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578975 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01808 0.99995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4125525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129184 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000112 for atom 2 spin 1) 0.0000060 :BIG check (qbig,qrms,qtot) 0.373D-05 0.493D-05 0.600D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57398 DISTAN 0.258D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.628D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Bounds 0.400D+00 0.200D+00 0.210D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.178 RED 0.478 PRED 0.489 NEXT 0.475 :INFO : DMIXM and Projections 0.200D+00 0.475D+00 :DIRP : |BROYD|= 0.327D-04 |PRATT|= 0.131D-04 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.667D-04 |PRATT|= 0.339D-04 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4125675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551493 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129168 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95006968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.441 -67.440 0.381 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.381 0.000 -67.440 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.381000000 0.000000000 -67.440000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96395 *10**21 V / m**2 V20 TOT/SRF= 0.83481 -0.02745 V22 TOT/SRF= -0.29595 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77792 0.00000 0.00000 -0.77792 0.00000 0.00000 0.00000 -0.18603 0.00000 0.00000 -0.18603 0.00000 0.00000 0.00000 0.96395 0.00000 0.00000 0.96395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61403 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87777 *10**21 V / m**2 V20 TOT/SRF= 0.76017 -0.02784 V22 TOT/SRF= -0.28233 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72121 0.00000 0.00000 -0.72121 0.00000 0.00000 0.00000 -0.15656 0.00000 0.00000 -0.15656 0.00000 0.00000 0.00000 0.87777 0.00000 0.00000 0.87777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64328 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49662 *10**21 V / m**2 V20 TOT/SRF= -0.23058 0.00124 V22 TOT/SRF= -0.36316 -0.00627 V22M TOT/SRF= -0.01553 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23003 -0.01553 0.00000 -0.23037 0.00000 0.00000 -0.01553 0.49628 0.00000 0.00000 0.49662 0.00000 0.00000 0.00000 -0.26625 0.00000 0.00000 -0.26625 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0214 0.0000 0.0214 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07226 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81726 *10**21 V / m**2 V20 TOT/SRF= 3.82397 0.02137 V22 TOT/SRF= -6.60950 -0.03667 V22M TOT/SRF= 0.00413 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81726 0.00413 0.00000 -8.81726 0.00000 0.00000 0.00413 4.40173 0.00000 0.00000 4.40173 0.00000 0.00000 0.00000 4.41553 0.00000 0.00000 4.41553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.413 -460.411 1.156 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751068E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749886E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433593E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433593E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144581E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144581E-04 :DEN : DENSITY INTEGRALS = -24452.58064712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80944 v5,v5c,v5x -1.41286 -0.60341 -0.80944 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841773 -3.3835362 -3.3825916 -3.3819596 -3.3783953 :EIG00006: -3.3778962 -3.3768019 -3.3763193 -3.3733176 -3.3727384 :EIG00011: -3.3725338 -3.3719913 -2.0352849 -2.0351928 -2.0350931 :EIG00016: -2.0350677 -2.0350611 -2.0349854 -2.0349225 -2.0349078 :EIG00021: -2.0348984 -2.0348921 -2.0346855 -2.0346828 -2.0341989 :EIG00026: -2.0341909 -2.0341240 -2.0339880 -2.0339153 -2.0338742 :EIG00031: -2.0337940 -2.0337735 -1.4883677 -1.4788173 -0.4311849 :EIG00036: -0.4306258 -0.4256340 -0.3860871 -0.3804210 -0.3804100 :EIG00041: -0.3411682 -0.2411097 -0.2237601 -0.2038627 0.1551454 :EIG00046: 0.1715263 0.1818143 0.2742761 0.2862686 0.2875483 :EIG00051: 0.2955436 0.2989859 0.3254220 0.3385661 0.3545830 :EIG00056: 0.3548021 0.3703362 0.3713122 0.3835578 0.3879696 :EIG00061: 0.4289968 0.4314092 0.4339989 0.4404392 0.4526965 :EIG00066: 0.4545823 0.4721126 0.4731189 0.4920135 0.4929996 :EIG00071: 0.5143273 0.5359197 0.5456426 0.5880379 0.6938880 :EIG00076: 0.7000742 0.7009870 0.7537563 0.7667502 0.8229021 :EIG00081: 0.8279595 0.8537629 0.8790248 0.9339906 0.9342171 :EIG00086: 0.9369305 0.9402616 0.9515198 0.9724327 0.9804903 :EIG00091: 1.0272197 1.0994583 1.0995573 1.1024935 1.1051365 :EIG00096: 1.1240781 1.1334419 1.1537312 1.1545403 1.1563504 :EIG00101: 1.1597529 1.1620549 1.1620829 1.1741527 1.1778378 :EIG00106: 1.1808094 1.1888656 1.2080437 1.2082799 1.2377535 :EIG00111: 1.2603313 1.2725800 1.3127608 1.3774855 1.3774970 :EIG00116: 1.4449710 1.4464237 1.4820695 1.5003897 1.5058202 :EIG00121: 1.5095978 1.5306696 1.5423290 1.5607453 1.5610475 :EIG00126: 1.5632343 1.6003603 1.6138933 1.6339987 1.6395918 :EIG00131: 1.7236648 1.7308308 1.7604648 1.7959545 1.8689994 :EIG00136: 1.8799978 1.9236151 1.9353666 1.9370042 1.9979061 :EIG00141: 1.9980520 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386845 0.417303 2.00000000 :BAN00061: 61 0.399599 0.432107 2.00000000 :BAN00062: 62 0.414030 0.435052 2.00000000 :BAN00063: 63 0.416220 0.448995 2.00000000 :BAN00064: 64 0.417345 0.454267 2.00000000 :BAN00065: 65 0.425268 0.469464 2.00000000 :BAN00066: 66 0.426746 0.472206 2.00000000 :BAN00067: 67 0.436702 0.479596 2.00000000 :BAN00068: 68 0.437356 0.495588 1.93412520 :BAN00069: 69 0.477812 0.569649 0.06394977 :BAN00070: 70 0.483283 0.574505 0.00192504 :BAN00071: 71 0.507938 0.598669 0.00000000 :BAN00072: 72 0.514311 0.604856 0.00000000 :BAN00073: 73 0.535581 0.631901 0.00000000 :BAN00074: 74 0.545553 0.634228 0.00000000 :BAN00075: 75 0.585032 0.693888 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11710 0.46797 0.64913 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2862 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66218 -0.89912 1.56130 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17387 2.77056 0.41387 -0.24000 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059310 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77733 -0.84278 4.37757 4.39976 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931617405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138109397 Ry :2S 001: 2S -59.078149513 Ry :2PP001: 2P* -50.879422881 Ry :2P 001: 2P -49.964281804 Ry :3S 001: 3S -5.842569635 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137975461 Ry :2S 002: 2S -59.077966115 Ry :2PP002: 2P* -50.879246722 Ry :2P 002: 2P -49.964105012 Ry :3S 002: 3S -5.842323342 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.980 392.979 -0.778 0.000 :1S 003: 1S -858.596986216 Ry :2S 003: 2S -108.076612465 Ry :2PP003: 2P* -96.557105583 Ry :2P 003: 2P -93.875339084 Ry :3S 003: 3S -12.950584720 Ry :3PP003: 3P* -9.080174105 Ry :3P 003: 3P -8.710178930 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446338885 Ry :2S 004: 2S -430.952516057 Ry :2PP004: 2P* -406.070460235 Ry :2P 004: 2P -378.049230375 Ry :3S 004: 3S -90.137376368 Ry :3PP004: 3P* -79.674933840 Ry :3P 004: 3P -74.261468811 Ry :3DD004: 3D* -55.838331999 Ry :3D 004: 3D -54.683036118 Ry :4S 004: 4S -16.849798291 Ry :4PP004: 4P* -13.046298136 Ry :4P 004: 4P -11.908817285 Ry :4DD004: 4D* -5.687530427 Ry :4D 004: 4D -5.494432631 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102809 0.000000 14798.372934 14804.475744 :RTO002: 2 6.101346 0.000000 14798.374226 14804.475572 :RTO003: 3 40.478156 0.000000 34820.809174 34861.287331 :RTO004: 4 272.512127 0.000000 320142.192222 320414.704349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191624 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496318 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114716 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98091 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4125675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551493 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129168 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042186 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013525 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006431 :DIS : CHARGE DISTANCE ( 0.0042186 for atom 2 spin 1) 0.0020719 :BIG check (qbig,qrms,qtot) 0.141D-02 0.172D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57395 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.224D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Bounds 0.100D+00 0.200D+00 0.164D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.035 RED ****** PRED 0.475 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.611D-02 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.283D-02 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.624D-02 ANGLE= 71.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4125942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129118 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96001777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.433 -67.432 0.378 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.378 0.000 -67.432 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.378000000 0.000000000 -67.432000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96561 *10**21 V / m**2 V20 TOT/SRF= 0.83624 -0.02744 V22 TOT/SRF= -0.29427 -0.00110 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77708 0.00000 0.00000 -0.77708 0.00000 0.00000 0.00000 -0.18854 0.00000 0.00000 -0.18854 0.00000 0.00000 0.00000 0.96561 0.00000 0.00000 0.96561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60950 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87815 *10**21 V / m**2 V20 TOT/SRF= 0.76050 -0.02784 V22 TOT/SRF= -0.28082 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71989 0.00000 0.00000 -0.71989 0.00000 0.00000 0.00000 -0.15826 0.00000 0.00000 -0.15826 0.00000 0.00000 0.00000 0.87815 0.00000 0.00000 0.87815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63956 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49532 *10**21 V / m**2 V20 TOT/SRF= -0.23006 0.00124 V22 TOT/SRF= -0.36219 -0.00627 V22M TOT/SRF= -0.01487 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22937 -0.01487 0.00000 -0.22967 0.00000 0.00000 -0.01487 0.49502 0.00000 0.00000 0.49532 0.00000 0.00000 0.00000 -0.26565 0.00000 0.00000 -0.26565 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0205 0.0000 0.0205 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07263 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81704 *10**21 V / m**2 V20 TOT/SRF= 3.82479 0.02137 V22 TOT/SRF= -6.60879 -0.03667 V22M TOT/SRF= 0.00470 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81703 0.00470 0.00000 -8.81704 0.00000 0.00000 0.00470 4.40054 0.00000 0.00000 4.40054 0.00000 0.00000 0.00000 4.41649 0.00000 0.00000 4.41649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.433 -460.431 1.215 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433396E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433396E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144561E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144561E-04 :DEN : DENSITY INTEGRALS = -24452.57950362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80945 v5,v5c,v5x -1.41286 -0.60341 -0.80945 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841757 -3.3835354 -3.3825953 -3.3819633 -3.3783936 :EIG00006: -3.3778955 -3.3768055 -3.3763229 -3.3733213 -3.3727421 :EIG00011: -3.3725371 -3.3719946 -2.0352876 -2.0351957 -2.0350958 :EIG00016: -2.0350704 -2.0350638 -2.0349880 -2.0349251 -2.0349107 :EIG00021: -2.0349013 -2.0348950 -2.0346881 -2.0346855 -2.0342015 :EIG00026: -2.0341935 -2.0341266 -2.0339906 -2.0339182 -2.0338771 :EIG00031: -2.0337969 -2.0337764 -1.4883689 -1.4788185 -0.4311855 :EIG00036: -0.4306266 -0.4256346 -0.3860876 -0.3804217 -0.3804109 :EIG00041: -0.3411692 -0.2411110 -0.2237614 -0.2038640 0.1551451 :EIG00046: 0.1715257 0.1818135 0.2742755 0.2862684 0.2875458 :EIG00051: 0.2955431 0.2989852 0.3254214 0.3385653 0.3545822 :EIG00056: 0.3548006 0.3703343 0.3713116 0.3835546 0.3879697 :EIG00061: 0.4289947 0.4314085 0.4339963 0.4404386 0.4526964 :EIG00066: 0.4545786 0.4721117 0.4731183 0.4920133 0.4929974 :EIG00071: 0.5143265 0.5359167 0.5456423 0.5880382 0.6938872 :EIG00076: 0.7000737 0.7009851 0.7537559 0.7667492 0.8229017 :EIG00081: 0.8279596 0.8537620 0.8790243 0.9339908 0.9342168 :EIG00086: 0.9369302 0.9402612 0.9515197 0.9724323 0.9804900 :EIG00091: 1.0272192 1.0994568 1.0995557 1.1024932 1.1051360 :EIG00096: 1.1240763 1.1334400 1.1537291 1.1545386 1.1563482 :EIG00101: 1.1597510 1.1620530 1.1620810 1.1741524 1.1778356 :EIG00106: 1.1808070 1.1888634 1.2080435 1.2082792 1.2377519 :EIG00111: 1.2603311 1.2725795 1.3127606 1.3774843 1.3774960 :EIG00116: 1.4449698 1.4464228 1.4820690 1.5003891 1.5058195 :EIG00121: 1.5095977 1.5306686 1.5423281 1.5607444 1.5610463 :EIG00126: 1.5632339 1.6003597 1.6138921 1.6339984 1.6395910 :EIG00131: 1.7236643 1.7308295 1.7604642 1.7959546 1.8689990 :EIG00136: 1.8799977 1.9236141 1.9353662 1.9370040 1.9979059 :EIG00141: 1.9980517 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386842 0.417300 2.00000000 :BAN00061: 61 0.399599 0.432105 2.00000000 :BAN00062: 62 0.414028 0.435050 2.00000000 :BAN00063: 63 0.416219 0.448992 2.00000000 :BAN00064: 64 0.417344 0.454263 2.00000000 :BAN00065: 65 0.425266 0.469464 2.00000000 :BAN00066: 66 0.426743 0.472206 2.00000000 :BAN00067: 67 0.436700 0.479595 2.00000000 :BAN00068: 68 0.437355 0.495586 1.93413177 :BAN00069: 69 0.477812 0.569648 0.06394236 :BAN00070: 70 0.483282 0.574505 0.00192586 :BAN00071: 71 0.507937 0.598668 0.00000000 :BAN00072: 72 0.514310 0.604855 0.00000000 :BAN00073: 73 0.535581 0.631899 0.00000000 :BAN00074: 74 0.545550 0.634226 0.00000000 :BAN00075: 75 0.585031 0.693887 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11822 0.47011 0.64811 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2862 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66217 -0.89864 1.56080 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17390 2.77058 0.41386 -0.23996 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059309 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77734 -0.84273 4.37759 4.39974 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931854674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138113885 Ry :2S 001: 2S -59.078152133 Ry :2PP001: 2P* -50.879425776 Ry :2P 001: 2P -49.964284677 Ry :3S 001: 3S -5.842571424 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137976796 Ry :2S 002: 2S -59.077968671 Ry :2PP002: 2P* -50.879249149 Ry :2P 002: 2P -49.964107448 Ry :3S 002: 3S -5.842325662 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.984 392.983 -0.811 0.000 :1S 003: 1S -858.596987302 Ry :2S 003: 2S -108.076614018 Ry :2PP003: 2P* -96.557107042 Ry :2P 003: 2P -93.875340556 Ry :3S 003: 3S -12.950587544 Ry :3PP003: 3P* -9.080176915 Ry :3P 003: 3P -8.710181756 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446349842 Ry :2S 004: 2S -430.952525880 Ry :2PP004: 2P* -406.070470308 Ry :2P 004: 2P -378.049240363 Ry :3S 004: 3S -90.137383930 Ry :3PP004: 3P* -79.674941515 Ry :3P 004: 3P -74.261476371 Ry :3DD004: 3D* -55.838339873 Ry :3D 004: 3D -54.683043952 Ry :4S 004: 4S -16.849803144 Ry :4PP004: 4P* -13.046302867 Ry :4P 004: 4P -11.908821856 Ry :4DD004: 4D* -5.687534649 Ry :4D 004: 4D -5.494436799 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102808 0.000000 14798.372973 14804.475780 :RTO002: 2 6.101343 0.000000 14798.374225 14804.475568 :RTO003: 3 40.478214 0.000000 34820.809140 34861.287355 :RTO004: 4 272.512235 0.000000 320142.192643 320414.704877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114737 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98091 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4125942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551484 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129118 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013471 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006453 :DIS : CHARGE DISTANCE ( 0.0042016 for atom 2 spin 1) 0.0020656 :BIG check (qbig,qrms,qtot) 0.140D-02 0.172D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57415 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.223D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Bounds 0.100D+00 0.200D+00 0.276D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.903 RED 0.996 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.363D-02 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.271D-02 ANGLE= 156.5 DEGREES :DIRB : |BROYD|= 0.348D-03 |PRATT|= 0.619D-02 ANGLE= 118.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4125145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129208 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96002279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.449 -67.448 0.404 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.404 0.000 -67.448 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.404000000 0.000000000 -67.448000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96425 *10**21 V / m**2 V20 TOT/SRF= 0.83506 -0.02745 V22 TOT/SRF= -0.29611 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77824 0.00000 0.00000 -0.77824 0.00000 0.00000 0.00000 -0.18601 0.00000 0.00000 -0.18601 0.00000 0.00000 0.00000 0.96425 0.00000 0.00000 0.96425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61419 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87765 *10**21 V / m**2 V20 TOT/SRF= 0.76006 -0.02784 V22 TOT/SRF= -0.28223 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72105 0.00000 0.00000 -0.72105 0.00000 0.00000 0.00000 -0.15660 0.00000 0.00000 -0.15660 0.00000 0.00000 0.00000 0.87765 0.00000 0.00000 0.87765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64315 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49640 *10**21 V / m**2 V20 TOT/SRF= -0.23034 0.00124 V22 TOT/SRF= -0.36308 -0.00627 V22M TOT/SRF= -0.01543 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23009 -0.01543 0.00000 -0.23042 0.00000 0.00000 -0.01543 0.49607 0.00000 0.00000 0.49640 0.00000 0.00000 0.00000 -0.26598 0.00000 0.00000 -0.26598 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0212 0.0000 0.0212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07163 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81720 *10**21 V / m**2 V20 TOT/SRF= 3.82399 0.02137 V22 TOT/SRF= -6.60942 -0.03667 V22M TOT/SRF= 0.00422 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81720 0.00422 0.00000 -8.81720 0.00000 0.00000 0.00422 4.40164 0.00000 0.00000 4.40164 0.00000 0.00000 0.00000 4.41556 0.00000 0.00000 4.41556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.438 -460.436 1.172 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749875E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433554E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144506E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144506E-04 :DEN : DENSITY INTEGRALS = -24452.58030894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41285 -0.60341 -0.80944 v5,v5c,v5x -1.41285 -0.60341 -0.80944 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841772 -3.3835361 -3.3825912 -3.3819592 -3.3783952 :EIG00006: -3.3778962 -3.3768014 -3.3763189 -3.3733179 -3.3727387 :EIG00011: -3.3725333 -3.3719909 -2.0352889 -2.0351971 -2.0350972 :EIG00016: -2.0350717 -2.0350652 -2.0349896 -2.0349267 -2.0349121 :EIG00021: -2.0349027 -2.0348964 -2.0346897 -2.0346871 -2.0342030 :EIG00026: -2.0341950 -2.0341281 -2.0339921 -2.0339196 -2.0338785 :EIG00031: -2.0337983 -2.0337778 -1.4883667 -1.4788163 -0.4311845 :EIG00036: -0.4306252 -0.4256343 -0.3860869 -0.3804204 -0.3804092 :EIG00041: -0.3411709 -0.2411123 -0.2237628 -0.2038649 0.1551432 :EIG00046: 0.1715246 0.1818121 0.2742747 0.2862672 0.2875469 :EIG00051: 0.2955418 0.2989837 0.3254214 0.3385644 0.3545809 :EIG00056: 0.3548002 0.3703350 0.3713113 0.3835572 0.3879686 :EIG00061: 0.4289960 0.4314071 0.4339982 0.4404385 0.4526961 :EIG00066: 0.4545820 0.4721124 0.4731178 0.4920124 0.4929987 :EIG00071: 0.5143273 0.5359196 0.5456420 0.5880370 0.6938861 :EIG00076: 0.7000728 0.7009855 0.7537541 0.7667489 0.8229011 :EIG00081: 0.8279584 0.8537612 0.8790231 0.9339896 0.9342159 :EIG00086: 0.9369294 0.9402604 0.9515196 0.9724314 0.9804885 :EIG00091: 1.0272194 1.0994590 1.0995579 1.1024936 1.1051344 :EIG00096: 1.1240786 1.1334427 1.1537325 1.1545407 1.1563515 :EIG00101: 1.1597536 1.1620555 1.1620834 1.1741521 1.1778390 :EIG00106: 1.1808109 1.1888668 1.2080417 1.2082778 1.2377538 :EIG00111: 1.2603296 1.2725782 1.3127596 1.3774847 1.3774961 :EIG00116: 1.4449693 1.4464218 1.4820674 1.5003872 1.5058188 :EIG00121: 1.5095956 1.5306677 1.5423271 1.5607446 1.5610467 :EIG00126: 1.5632323 1.6003579 1.6138926 1.6339962 1.6395893 :EIG00131: 1.7236630 1.7308296 1.7604630 1.7959523 1.8689971 :EIG00136: 1.8799957 1.9236139 1.9353645 1.9370024 1.9979041 :EIG00141: 1.9980499 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386844 0.417302 2.00000000 :BAN00061: 61 0.399598 0.432107 2.00000000 :BAN00062: 62 0.414030 0.435051 2.00000000 :BAN00063: 63 0.416219 0.448995 2.00000000 :BAN00064: 64 0.417345 0.454266 2.00000000 :BAN00065: 65 0.425268 0.469463 2.00000000 :BAN00066: 66 0.426745 0.472206 2.00000000 :BAN00067: 67 0.436701 0.479596 2.00000000 :BAN00068: 68 0.437356 0.495587 1.93412572 :BAN00069: 69 0.477811 0.569648 0.06394909 :BAN00070: 70 0.483282 0.574504 0.00192518 :BAN00071: 71 0.507936 0.598668 0.00000000 :BAN00072: 72 0.514311 0.604855 0.00000000 :BAN00073: 73 0.535581 0.631899 0.00000000 :BAN00074: 74 0.545552 0.634226 0.00000000 :BAN00075: 75 0.585031 0.693886 0.00000000 Energy to separate low and high energystates: 0.10514 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11672 0.46795 0.64876 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0880 0.0264 2.1551 2.1504 2.1210 1.4436 1.2861 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66234 -0.89912 1.56146 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17390 2.77054 0.41394 -0.24004 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059308 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77728 -0.84277 4.37754 4.39974 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931852852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138106429 Ry :2S 001: 2S -59.078146295 Ry :2PP001: 2P* -50.879419631 Ry :2P 001: 2P -49.964278558 Ry :3S 001: 3S -5.842569098 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137975765 Ry :2S 002: 2S -59.077965803 Ry :2PP002: 2P* -50.879246488 Ry :2P 002: 2P -49.964104772 Ry :3S 002: 3S -5.842323215 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.993 392.992 -0.787 0.000 :1S 003: 1S -858.596993778 Ry :2S 003: 2S -108.076619307 Ry :2PP003: 2P* -96.557112581 Ry :2P 003: 2P -93.875346062 Ry :3S 003: 3S -12.950589037 Ry :3PP003: 3P* -9.080178405 Ry :3P 003: 3P -8.710183182 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446335931 Ry :2S 004: 2S -430.952513091 Ry :2PP004: 2P* -406.070457273 Ry :2P 004: 2P -378.049227412 Ry :3S 004: 3S -90.137373425 Ry :3PP004: 3P* -79.674930894 Ry :3P 004: 3P -74.261465871 Ry :3DD004: 3D* -55.838329048 Ry :3D 004: 3D -54.683033168 Ry :4S 004: 4S -16.849795729 Ry :4PP004: 4P* -13.046295605 Ry :4P 004: 4P -11.908814789 Ry :4DD004: 4D* -5.687528031 Ry :4D 004: 4D -5.494430248 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102816 0.000000 14798.372886 14804.475702 :RTO002: 2 6.101346 0.000000 14798.374222 14804.475568 :RTO003: 3 40.478178 0.000000 34820.809250 34861.287428 :RTO004: 4 272.511984 0.000000 320142.192181 320414.704165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114774 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98090 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4125145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129208 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013525 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006498 :DIS : CHARGE DISTANCE ( 0.0042330 for atom 2 spin 1) 0.0020796 :BIG check (qbig,qrms,qtot) 0.141D-02 0.173D-02 0.208D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57378 DISTAN 0.117D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.225D-01 % :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.278D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Bounds 0.996D-01 0.200D+00 0.520D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 2.784 RED 1.008 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.996D-01 0.192D-02 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.260D-02 ANGLE= 11.0 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.614D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4126026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129122 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96001219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.445 -67.444 0.385 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.385 0.000 -67.444 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.385000000 0.000000000 -67.444000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96389 *10**21 V / m**2 V20 TOT/SRF= 0.83476 -0.02745 V22 TOT/SRF= -0.29614 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77809 0.00000 0.00000 -0.77809 0.00000 0.00000 0.00000 -0.18581 0.00000 0.00000 -0.18581 0.00000 0.00000 0.00000 0.96389 0.00000 0.00000 0.96389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61447 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87801 *10**21 V / m**2 V20 TOT/SRF= 0.76038 -0.02784 V22 TOT/SRF= -0.28197 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72098 0.00000 0.00000 -0.72098 0.00000 0.00000 0.00000 -0.15703 0.00000 0.00000 -0.15703 0.00000 0.00000 0.00000 0.87801 0.00000 0.00000 0.87801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64230 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49631 *10**21 V / m**2 V20 TOT/SRF= -0.23046 0.00124 V22 TOT/SRF= -0.36292 -0.00627 V22M TOT/SRF= -0.01536 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22986 -0.01536 0.00000 -0.23019 0.00000 0.00000 -0.01536 0.49598 0.00000 0.00000 0.49631 0.00000 0.00000 0.00000 -0.26612 0.00000 0.00000 -0.26612 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0212 0.0000 0.0212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07239 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81728 *10**21 V / m**2 V20 TOT/SRF= 3.82415 0.02137 V22 TOT/SRF= -6.60940 -0.03667 V22M TOT/SRF= 0.00425 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81728 0.00425 0.00000 -8.81728 0.00000 0.00000 0.00425 4.40153 0.00000 0.00000 4.40153 0.00000 0.00000 0.00000 4.41575 0.00000 0.00000 4.41575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.420 -460.418 1.150 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749874E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433566E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144622E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144622E-04 :DEN : DENSITY INTEGRALS = -24452.58059731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80945 v5,v5c,v5x -1.41286 -0.60341 -0.80945 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841780 -3.3835368 -3.3825921 -3.3819601 -3.3783961 :EIG00006: -3.3778968 -3.3768023 -3.3763198 -3.3733175 -3.3727382 :EIG00011: -3.3725351 -3.3719927 -2.0352861 -2.0351941 -2.0350943 :EIG00016: -2.0350689 -2.0350624 -2.0349866 -2.0349237 -2.0349090 :EIG00021: -2.0348996 -2.0348934 -2.0346867 -2.0346840 -2.0342001 :EIG00026: -2.0341921 -2.0341252 -2.0339892 -2.0339166 -2.0338755 :EIG00031: -2.0337953 -2.0337747 -1.4883664 -1.4788160 -0.4311835 :EIG00036: -0.4306244 -0.4256327 -0.3860857 -0.3804196 -0.3804086 :EIG00041: -0.3411678 -0.2411094 -0.2237599 -0.2038623 0.1551459 :EIG00046: 0.1715270 0.1818148 0.2742762 0.2862686 0.2875484 :EIG00051: 0.2955444 0.2989865 0.3254218 0.3385663 0.3545833 :EIG00056: 0.3548023 0.3703364 0.3713119 0.3835577 0.3879697 :EIG00061: 0.4289969 0.4314098 0.4339987 0.4404392 0.4526961 :EIG00066: 0.4545819 0.4721122 0.4731190 0.4920136 0.4929997 :EIG00071: 0.5143268 0.5359195 0.5456421 0.5880395 0.6938884 :EIG00076: 0.7000745 0.7009873 0.7537572 0.7667510 0.8229032 :EIG00081: 0.8279605 0.8537636 0.8790253 0.9339917 0.9342183 :EIG00086: 0.9369316 0.9402627 0.9515213 0.9724338 0.9804909 :EIG00091: 1.0272212 1.0994596 1.0995587 1.1024949 1.1051374 :EIG00096: 1.1240793 1.1334433 1.1537326 1.1545415 1.1563518 :EIG00101: 1.1597542 1.1620562 1.1620841 1.1741540 1.1778392 :EIG00106: 1.1808108 1.1888670 1.2080444 1.2082806 1.2377547 :EIG00111: 1.2603324 1.2725807 1.3127619 1.3774865 1.3774981 :EIG00116: 1.4449718 1.4464244 1.4820704 1.5003904 1.5058213 :EIG00121: 1.5095985 1.5306703 1.5423299 1.5607465 1.5610487 :EIG00126: 1.5632349 1.6003611 1.6138946 1.6339993 1.6395924 :EIG00131: 1.7236659 1.7308319 1.7604657 1.7959554 1.8690004 :EIG00136: 1.8799988 1.9236161 1.9353676 1.9370053 1.9979071 :EIG00141: 1.9980530 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386845 0.417303 2.00000000 :BAN00061: 61 0.399599 0.432107 2.00000000 :BAN00062: 62 0.414029 0.435052 2.00000000 :BAN00063: 63 0.416220 0.448995 2.00000000 :BAN00064: 64 0.417345 0.454266 2.00000000 :BAN00065: 65 0.425268 0.469464 2.00000000 :BAN00066: 66 0.426745 0.472206 2.00000000 :BAN00067: 67 0.436702 0.479596 2.00000000 :BAN00068: 68 0.437356 0.495588 1.93412547 :BAN00069: 69 0.477813 0.569650 0.06394962 :BAN00070: 70 0.483283 0.574506 0.00192490 :BAN00071: 71 0.507938 0.598669 0.00000000 :BAN00072: 72 0.514310 0.604856 0.00000000 :BAN00073: 73 0.535581 0.631901 0.00000000 :BAN00074: 74 0.545552 0.634228 0.00000000 :BAN00075: 75 0.585032 0.693888 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11701 0.46767 0.64934 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2862 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66217 -0.89890 1.56107 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17387 2.77060 0.41386 -0.24000 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059308 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77734 -0.84279 4.37757 4.39977 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931653211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138110009 Ry :2S 001: 2S -59.078150027 Ry :2PP001: 2P* -50.879423424 Ry :2P 001: 2P -49.964282345 Ry :3S 001: 3S -5.842569826 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137976553 Ry :2S 002: 2S -59.077967492 Ry :2PP002: 2P* -50.879248069 Ry :2P 002: 2P -49.964106361 Ry :3S 002: 3S -5.842324447 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.982 392.981 -0.772 0.000 :1S 003: 1S -858.596988404 Ry :2S 003: 2S -108.076614339 Ry :2PP003: 2P* -96.557107511 Ry :2P 003: 2P -93.875341005 Ry :3S 003: 3S -12.950586050 Ry :3PP003: 3P* -9.080175422 Ry :3P 003: 3P -8.710180234 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446336716 Ry :2S 004: 2S -430.952514088 Ry :2PP004: 2P* -406.070458224 Ry :2P 004: 2P -378.049228378 Ry :3S 004: 3S -90.137374749 Ry :3PP004: 3P* -79.674932203 Ry :3P 004: 3P -74.261467191 Ry :3DD004: 3D* -55.838330332 Ry :3D 004: 3D -54.683034458 Ry :4S 004: 4S -16.849797021 Ry :4PP004: 4P* -13.046296873 Ry :4P 004: 4P -11.908816034 Ry :4DD004: 4D* -5.687529189 Ry :4D 004: 4D -5.494431395 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102809 0.000000 14798.372943 14804.475752 :RTO002: 2 6.101349 0.000000 14798.374232 14804.475581 :RTO003: 3 40.478190 0.000000 34820.809195 34861.287385 :RTO004: 4 272.512109 0.000000 320142.192169 320414.704278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114719 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98091 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4126026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129122 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041989 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013486 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006431 :DIS : CHARGE DISTANCE ( 0.0041989 for atom 2 spin 1) 0.0020661 :BIG check (qbig,qrms,qtot) 0.140D-02 0.172D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57409 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.223D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.267D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Bounds 0.100D+00 0.200D+00 0.602D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.667 RED 0.993 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.166D-02 :DIRP : |BROYD|= 0.385D-04 |PRATT|= 0.249D-02 ANGLE= 164.3 DEGREES :DIRB : |BROYD|= 0.573D-04 |PRATT|= 0.609D-02 ANGLE= 123.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4125876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129136 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96002202 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.438 -67.437 0.378 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.378 0.000 -67.437 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.378000000 0.000000000 -67.437000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96401 *10**21 V / m**2 V20 TOT/SRF= 0.83485 -0.02745 V22 TOT/SRF= -0.29593 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77793 0.00000 0.00000 -0.77793 0.00000 0.00000 0.00000 -0.18608 0.00000 0.00000 -0.18608 0.00000 0.00000 0.00000 0.96401 0.00000 0.00000 0.96401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61395 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87791 *10**21 V / m**2 V20 TOT/SRF= 0.76029 -0.02784 V22 TOT/SRF= -0.28211 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72107 0.00000 0.00000 -0.72107 0.00000 0.00000 0.00000 -0.15685 0.00000 0.00000 -0.15685 0.00000 0.00000 0.00000 0.87791 0.00000 0.00000 0.87791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64268 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49652 *10**21 V / m**2 V20 TOT/SRF= -0.23056 0.00124 V22 TOT/SRF= -0.36307 -0.00627 V22M TOT/SRF= -0.01547 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22996 -0.01547 0.00000 -0.23029 0.00000 0.00000 -0.01547 0.49619 0.00000 0.00000 0.49652 0.00000 0.00000 0.00000 -0.26623 0.00000 0.00000 -0.26623 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0213 0.0000 0.0213 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07240 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81729 *10**21 V / m**2 V20 TOT/SRF= 3.82406 0.02137 V22 TOT/SRF= -6.60946 -0.03667 V22M TOT/SRF= 0.00416 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81729 0.00416 0.00000 -8.81729 0.00000 0.00000 0.00416 4.40164 0.00000 0.00000 4.40165 0.00000 0.00000 0.00000 4.41564 0.00000 0.00000 4.41564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.424 -460.422 1.159 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749880E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433585E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144604E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144604E-04 :DEN : DENSITY INTEGRALS = -24452.58052907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80944 v5,v5c,v5x -1.41286 -0.60341 -0.80944 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841773 -3.3835363 -3.3825921 -3.3819601 -3.3783954 :EIG00006: -3.3778963 -3.3768023 -3.3763198 -3.3733177 -3.3727384 :EIG00011: -3.3725346 -3.3719922 -2.0352863 -2.0351943 -2.0350945 :EIG00016: -2.0350691 -2.0350626 -2.0349868 -2.0349239 -2.0349092 :EIG00021: -2.0348998 -2.0348935 -2.0346869 -2.0346842 -2.0342003 :EIG00026: -2.0341923 -2.0341254 -2.0339894 -2.0339167 -2.0338757 :EIG00031: -2.0337954 -2.0337749 -1.4883666 -1.4788163 -0.4311838 :EIG00036: -0.4306248 -0.4256331 -0.3860860 -0.3804199 -0.3804089 :EIG00041: -0.3411683 -0.2411098 -0.2237603 -0.2038628 0.1551455 :EIG00046: 0.1715266 0.1818144 0.2742761 0.2862685 0.2875481 :EIG00051: 0.2955440 0.2989862 0.3254218 0.3385661 0.3545830 :EIG00056: 0.3548019 0.3703362 0.3713122 0.3835576 0.3879696 :EIG00061: 0.4289969 0.4314093 0.4339988 0.4404392 0.4526963 :EIG00066: 0.4545818 0.4721124 0.4731189 0.4920136 0.4929994 :EIG00071: 0.5143270 0.5359194 0.5456424 0.5880390 0.6938881 :EIG00076: 0.7000742 0.7009870 0.7537567 0.7667506 0.8229028 :EIG00081: 0.8279602 0.8537632 0.8790250 0.9339914 0.9342178 :EIG00086: 0.9369312 0.9402623 0.9515209 0.9724333 0.9804905 :EIG00091: 1.0272207 1.0994593 1.0995583 1.1024946 1.1051370 :EIG00096: 1.1240790 1.1334429 1.1537323 1.1545412 1.1563514 :EIG00101: 1.1597538 1.1620558 1.1620837 1.1741536 1.1778389 :EIG00106: 1.1808104 1.1888666 1.2080440 1.2082802 1.2377544 :EIG00111: 1.2603319 1.2725803 1.3127615 1.3774861 1.3774976 :EIG00116: 1.4449714 1.4464240 1.4820699 1.5003900 1.5058208 :EIG00121: 1.5095981 1.5306699 1.5423294 1.5607460 1.5610483 :EIG00126: 1.5632345 1.6003606 1.6138941 1.6339989 1.6395919 :EIG00131: 1.7236654 1.7308315 1.7604653 1.7959549 1.8689998 :EIG00136: 1.8799983 1.9236156 1.9353671 1.9370048 1.9979066 :EIG00141: 1.9980525 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386845 0.417303 2.00000000 :BAN00061: 61 0.399599 0.432107 2.00000000 :BAN00062: 62 0.414030 0.435052 2.00000000 :BAN00063: 63 0.416220 0.448995 2.00000000 :BAN00064: 64 0.417345 0.454266 2.00000000 :BAN00065: 65 0.425268 0.469464 2.00000000 :BAN00066: 66 0.426746 0.472206 2.00000000 :BAN00067: 67 0.436702 0.479596 2.00000000 :BAN00068: 68 0.437356 0.495588 1.93412536 :BAN00069: 69 0.477812 0.569650 0.06394948 :BAN00070: 70 0.483283 0.574506 0.00192516 :BAN00071: 71 0.507938 0.598669 0.00000000 :BAN00072: 72 0.514311 0.604856 0.00000000 :BAN00073: 73 0.535581 0.631901 0.00000000 :BAN00074: 74 0.545552 0.634228 0.00000000 :BAN00075: 75 0.585032 0.693888 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57395 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11709 0.46799 0.64911 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2862 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66223 -0.89893 1.56115 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17387 2.77059 0.41386 -0.23999 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059308 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77733 -0.84278 4.37757 4.39975 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931669515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138109534 Ry :2S 001: 2S -59.078149631 Ry :2PP001: 2P* -50.879423013 Ry :2P 001: 2P -49.964281935 Ry :3S 001: 3S -5.842569569 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137976305 Ry :2S 002: 2S -59.077967102 Ry :2PP002: 2P* -50.879247694 Ry :2P 002: 2P -49.964105985 Ry :3S 002: 3S -5.842324119 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.985 392.984 -0.779 0.000 :1S 003: 1S -858.596988497 Ry :2S 003: 2S -108.076614485 Ry :2PP003: 2P* -96.557107648 Ry :2P 003: 2P -93.875341143 Ry :3S 003: 3S -12.950586224 Ry :3PP003: 3P* -9.080175597 Ry :3P 003: 3P -8.710180410 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446337787 Ry :2S 004: 2S -430.952515016 Ry :2PP004: 2P* -406.070459182 Ry :2P 004: 2P -378.049229326 Ry :3S 004: 3S -90.137375420 Ry :3PP004: 3P* -79.674932887 Ry :3P 004: 3P -74.261467862 Ry :3DD004: 3D* -55.838331039 Ry :3D 004: 3D -54.683035159 Ry :4S 004: 4S -16.849797402 Ry :4PP004: 4P* -13.046297246 Ry :4P 004: 4P -11.908816395 Ry :4DD004: 4D* -5.687529532 Ry :4D 004: 4D -5.494431734 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102810 0.000000 14798.372937 14804.475746 :RTO002: 2 6.101348 0.000000 14798.374230 14804.475578 :RTO003: 3 40.478186 0.000000 34820.809194 34861.287380 :RTO004: 4 272.512109 0.000000 320142.192212 320414.704321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511915 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114728 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98091 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4125876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129136 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042050 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013490 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006439 :DIS : CHARGE DISTANCE ( 0.0042050 for atom 2 spin 1) 0.0020685 :BIG check (qbig,qrms,qtot) 0.140D-02 0.172D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57403 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.223D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.261D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Bounds 0.100D+00 0.200D+00 0.530D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.614 RED 1.001 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.189D-02 :DIRP : |BROYD|= 0.502D-04 |PRATT|= 0.244D-02 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.733D-04 |PRATT|= 0.607D-02 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4126224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551439 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129105 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96002008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.439 -67.438 0.380 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.380 0.000 -67.438 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.380000000 0.000000000 -67.438000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96374 *10**21 V / m**2 V20 TOT/SRF= 0.83463 -0.02745 V22 TOT/SRF= -0.29594 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77781 0.00000 0.00000 -0.77781 0.00000 0.00000 0.00000 -0.18594 0.00000 0.00000 -0.18594 0.00000 0.00000 0.00000 0.96374 0.00000 0.00000 0.96374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61414 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51322E+00 :EFG002: EFG = 0.87821 *10**21 V / m**2 V20 TOT/SRF= 0.76055 -0.02784 V22 TOT/SRF= -0.28234 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72145 0.00000 0.00000 -0.72145 0.00000 0.00000 0.00000 -0.15676 0.00000 0.00000 -0.15676 0.00000 0.00000 0.00000 0.87821 0.00000 0.00000 0.87821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64300 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49658 *10**21 V / m**2 V20 TOT/SRF= -0.23064 0.00124 V22 TOT/SRF= -0.36309 -0.00627 V22M TOT/SRF= -0.01550 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22993 -0.01550 0.00000 -0.23026 0.00000 0.00000 -0.01550 0.49624 0.00000 0.00000 0.49658 0.00000 0.00000 0.00000 -0.26632 0.00000 0.00000 -0.26632 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0213 0.0000 0.0213 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07261 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81733 *10**21 V / m**2 V20 TOT/SRF= 3.82399 0.02137 V22 TOT/SRF= -6.60954 -0.03667 V22M TOT/SRF= 0.00412 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81732 0.00412 0.00000 -8.81733 0.00000 0.00000 0.00412 4.40176 0.00000 0.00000 4.40176 0.00000 0.00000 0.00000 4.41556 0.00000 0.00000 4.41556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.401 -460.400 1.152 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749890E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433612E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144641E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144641E-04 :DEN : DENSITY INTEGRALS = -24452.58072916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80945 v5,v5c,v5x -1.41286 -0.60341 -0.80945 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841771 -3.3835359 -3.3825913 -3.3819593 -3.3783952 :EIG00006: -3.3778959 -3.3768016 -3.3763190 -3.3733170 -3.3727377 :EIG00011: -3.3725349 -3.3719925 -2.0352850 -2.0351930 -2.0350933 :EIG00016: -2.0350678 -2.0350613 -2.0349855 -2.0349226 -2.0349079 :EIG00021: -2.0348985 -2.0348922 -2.0346856 -2.0346829 -2.0341990 :EIG00026: -2.0341910 -2.0341241 -2.0339881 -2.0339154 -2.0338744 :EIG00031: -2.0337941 -2.0337736 -1.4883666 -1.4788162 -0.4311836 :EIG00036: -0.4306246 -0.4256326 -0.3860857 -0.3804198 -0.3804088 :EIG00041: -0.3411669 -0.2411085 -0.2237589 -0.2038615 0.1551468 :EIG00046: 0.1715277 0.1818157 0.2742772 0.2862694 0.2875492 :EIG00051: 0.2955450 0.2989874 0.3254227 0.3385672 0.3545841 :EIG00056: 0.3548031 0.3703372 0.3713127 0.3835583 0.3879704 :EIG00061: 0.4289974 0.4314106 0.4339993 0.4404401 0.4526968 :EIG00066: 0.4545825 0.4721132 0.4731199 0.4920143 0.4930004 :EIG00071: 0.5143277 0.5359202 0.5456429 0.5880397 0.6938892 :EIG00076: 0.7000751 0.7009880 0.7537580 0.7667515 0.8229036 :EIG00081: 0.8279610 0.8537643 0.8790262 0.9339922 0.9342187 :EIG00086: 0.9369321 0.9402632 0.9515213 0.9724342 0.9804917 :EIG00091: 1.0272212 1.0994594 1.0995585 1.1024949 1.1051381 :EIG00096: 1.1240792 1.1334430 1.1537322 1.1545415 1.1563514 :EIG00101: 1.1597540 1.1620561 1.1620840 1.1741542 1.1778388 :EIG00106: 1.1808103 1.1888667 1.2080451 1.2082813 1.2377547 :EIG00111: 1.2603329 1.2725813 1.3127623 1.3774869 1.3774985 :EIG00116: 1.4449724 1.4464252 1.4820711 1.5003912 1.5058218 :EIG00121: 1.5095994 1.5306710 1.5423305 1.5607468 1.5610490 :EIG00126: 1.5632358 1.6003619 1.6138949 1.6340002 1.6395935 :EIG00131: 1.7236665 1.7308324 1.7604664 1.7959563 1.8690012 :EIG00136: 1.8799996 1.9236166 1.9353684 1.9370059 1.9979079 :EIG00141: 1.9980538 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386845 0.417303 2.00000000 :BAN00061: 61 0.399600 0.432108 2.00000000 :BAN00062: 62 0.414030 0.435052 2.00000000 :BAN00063: 63 0.416221 0.448996 2.00000000 :BAN00064: 64 0.417345 0.454267 2.00000000 :BAN00065: 65 0.425269 0.469465 2.00000000 :BAN00066: 66 0.426746 0.472207 2.00000000 :BAN00067: 67 0.436702 0.479597 2.00000000 :BAN00068: 68 0.437357 0.495589 1.93412666 :BAN00069: 69 0.477813 0.569651 0.06394865 :BAN00070: 70 0.483284 0.574507 0.00192469 :BAN00071: 71 0.507938 0.598670 0.00000000 :BAN00072: 72 0.514311 0.604857 0.00000000 :BAN00073: 73 0.535582 0.631902 0.00000000 :BAN00074: 74 0.545553 0.634229 0.00000000 :BAN00075: 75 0.585033 0.693889 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57396 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11725 0.46787 0.64938 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2862 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66192 -0.89896 1.56087 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17387 2.77059 0.41385 -0.23998 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059309 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77736 -0.84279 4.37758 4.39978 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931549931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138109042 Ry :2S 001: 2S -59.078149642 Ry :2PP001: 2P* -50.879422965 Ry :2P 001: 2P -49.964281892 Ry :3S 001: 3S -5.842569389 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137975223 Ry :2S 002: 2S -59.077966346 Ry :2PP002: 2P* -50.879246892 Ry :2P 002: 2P -49.964105187 Ry :3S 002: 3S -5.842323558 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.973 392.972 -0.774 0.000 :1S 003: 1S -858.596986687 Ry :2S 003: 2S -108.076612730 Ry :2PP003: 2P* -96.557105873 Ry :2P 003: 2P -93.875339371 Ry :3S 003: 3S -12.950584937 Ry :3PP003: 3P* -9.080174312 Ry :3P 003: 3P -8.710179134 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446338477 Ry :2S 004: 2S -430.952515710 Ry :2PP004: 2P* -406.070459876 Ry :2P 004: 2P -378.049230020 Ry :3S 004: 3S -90.137376084 Ry :3PP004: 3P* -79.674933553 Ry :3P 004: 3P -74.261468525 Ry :3DD004: 3D* -55.838331710 Ry :3D 004: 3D -54.683035829 Ry :4S 004: 4S -16.849797933 Ry :4PP004: 4P* -13.046297768 Ry :4P 004: 4P -11.908816906 Ry :4DD004: 4D* -5.687530009 Ry :4D 004: 4D -5.494432208 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102808 0.000000 14798.372939 14804.475746 :RTO002: 2 6.101346 0.000000 14798.374227 14804.475573 :RTO003: 3 40.478185 0.000000 34820.809181 34861.287367 :RTO004: 4 272.512163 0.000000 320142.192226 320414.704389 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496479 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114714 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98091 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4126224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551439 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129105 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027862 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042021 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013470 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006405 :DIS : CHARGE DISTANCE ( 0.0042021 for atom 2 spin 1) 0.0020646 :BIG check (qbig,qrms,qtot) 0.140D-02 0.172D-02 0.206D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57410 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.223D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.254D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Bounds 0.100D+00 0.200D+00 0.600D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.536 RED 0.998 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.167D-02 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.236D-02 ANGLE= 149.6 DEGREES :DIRB : |BROYD|= 0.261D-04 |PRATT|= 0.605D-02 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4126110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551451 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129115 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96002186 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.429 -67.428 0.378 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.378 0.000 -67.428 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.378000000 0.000000000 -67.428000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96387 *10**21 V / m**2 V20 TOT/SRF= 0.83474 -0.02745 V22 TOT/SRF= -0.29596 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77789 0.00000 0.00000 -0.77789 0.00000 0.00000 0.00000 -0.18598 0.00000 0.00000 -0.18598 0.00000 0.00000 0.00000 0.96387 0.00000 0.00000 0.96387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61410 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.87806 *10**21 V / m**2 V20 TOT/SRF= 0.76042 -0.02784 V22 TOT/SRF= -0.28216 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72119 0.00000 0.00000 -0.72119 0.00000 0.00000 0.00000 -0.15687 0.00000 0.00000 -0.15687 0.00000 0.00000 0.00000 0.87806 0.00000 0.00000 0.87806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64268 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49650 *10**21 V / m**2 V20 TOT/SRF= -0.23059 0.00124 V22 TOT/SRF= -0.36305 -0.00627 V22M TOT/SRF= -0.01546 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22992 -0.01546 0.00000 -0.23025 0.00000 0.00000 -0.01546 0.49618 0.00000 0.00000 0.49650 0.00000 0.00000 0.00000 -0.26626 0.00000 0.00000 -0.26626 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0213 0.0000 0.0213 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07253 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81731 *10**21 V / m**2 V20 TOT/SRF= 3.82405 0.02137 V22 TOT/SRF= -6.60949 -0.03667 V22M TOT/SRF= 0.00416 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81731 0.00416 0.00000 -8.81731 0.00000 0.00000 0.00416 4.40168 0.00000 0.00000 4.40168 0.00000 0.00000 0.00000 4.41564 0.00000 0.00000 4.41564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.413 -460.412 1.155 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749884E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433595E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144632E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144632E-04 :DEN : DENSITY INTEGRALS = -24452.58066535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80945 v5,v5c,v5x -1.41286 -0.60341 -0.80945 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841773 -3.3835361 -3.3825918 -3.3819598 -3.3783954 :EIG00006: -3.3778962 -3.3768020 -3.3763195 -3.3733174 -3.3727381 :EIG00011: -3.3725348 -3.3719924 -2.0352854 -2.0351933 -2.0350936 :EIG00016: -2.0350682 -2.0350617 -2.0349859 -2.0349230 -2.0349083 :EIG00021: -2.0348989 -2.0348926 -2.0346860 -2.0346833 -2.0341994 :EIG00026: -2.0341914 -2.0341245 -2.0339885 -2.0339158 -2.0338748 :EIG00031: -2.0337945 -2.0337740 -1.4883666 -1.4788162 -0.4311836 :EIG00036: -0.4306246 -0.4256327 -0.3860858 -0.3804198 -0.3804088 :EIG00041: -0.3411674 -0.2411089 -0.2237594 -0.2038620 0.1551463 :EIG00046: 0.1715273 0.1818152 0.2742767 0.2862690 0.2875488 :EIG00051: 0.2955447 0.2989870 0.3254223 0.3385667 0.3545837 :EIG00056: 0.3548027 0.3703368 0.3713125 0.3835580 0.3879701 :EIG00061: 0.4289972 0.4314102 0.4339990 0.4404397 0.4526966 :EIG00066: 0.4545822 0.4721128 0.4731195 0.4920140 0.4930000 :EIG00071: 0.5143273 0.5359198 0.5456427 0.5880396 0.6938888 :EIG00076: 0.7000748 0.7009877 0.7537576 0.7667512 0.8229034 :EIG00081: 0.8279607 0.8537639 0.8790257 0.9339919 0.9342184 :EIG00086: 0.9369318 0.9402629 0.9515213 0.9724340 0.9804913 :EIG00091: 1.0272211 1.0994594 1.0995585 1.1024949 1.1051377 :EIG00096: 1.1240792 1.1334430 1.1537323 1.1545414 1.1563515 :EIG00101: 1.1597540 1.1620560 1.1620840 1.1741540 1.1778389 :EIG00106: 1.1808104 1.1888667 1.2080448 1.2082810 1.2377546 :EIG00111: 1.2603326 1.2725810 1.3127621 1.3774866 1.3774982 :EIG00116: 1.4449721 1.4464247 1.4820707 1.5003908 1.5058215 :EIG00121: 1.5095989 1.5306706 1.5423302 1.5607466 1.5610488 :EIG00126: 1.5632353 1.6003615 1.6138947 1.6339997 1.6395929 :EIG00131: 1.7236662 1.7308321 1.7604660 1.7959558 1.8690007 :EIG00136: 1.8799991 1.9236163 1.9353679 1.9370056 1.9979074 :EIG00141: 1.9980534 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386845 0.417303 2.00000000 :BAN00061: 61 0.399599 0.432107 2.00000000 :BAN00062: 62 0.414030 0.435052 2.00000000 :BAN00063: 63 0.416220 0.448995 2.00000000 :BAN00064: 64 0.417345 0.454267 2.00000000 :BAN00065: 65 0.425268 0.469465 2.00000000 :BAN00066: 66 0.426746 0.472207 2.00000000 :BAN00067: 67 0.436702 0.479596 2.00000000 :BAN00068: 68 0.437356 0.495589 1.93412589 :BAN00069: 69 0.477813 0.569650 0.06394918 :BAN00070: 70 0.483283 0.574506 0.00192493 :BAN00071: 71 0.507938 0.598669 0.00000000 :BAN00072: 72 0.514311 0.604857 0.00000000 :BAN00073: 73 0.535581 0.631901 0.00000000 :BAN00074: 74 0.545553 0.634228 0.00000000 :BAN00075: 75 0.585032 0.693889 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57396 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11716 0.46789 0.64927 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2862 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66210 -0.89891 1.56101 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17387 2.77059 0.41385 -0.23998 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059309 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77735 -0.84278 4.37758 4.39977 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931593242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138109709 Ry :2S 001: 2S -59.078149976 Ry :2PP001: 2P* -50.879423345 Ry :2P 001: 2P -49.964282268 Ry :3S 001: 3S -5.842569580 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137975872 Ry :2S 002: 2S -59.077966848 Ry :2PP002: 2P* -50.879247417 Ry :2P 002: 2P -49.964105709 Ry :3S 002: 3S -5.842323896 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.979 392.978 -0.776 0.000 :1S 003: 1S -858.596987095 Ry :2S 003: 2S -108.076613153 Ry :2PP003: 2P* -96.557106296 Ry :2P 003: 2P -93.875339794 Ry :3S 003: 3S -12.950585308 Ry :3PP003: 3P* -9.080174683 Ry :3P 003: 3P -8.710179504 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446338048 Ry :2S 004: 2S -430.952515304 Ry :2PP004: 2P* -406.070459465 Ry :2P 004: 2P -378.049229611 Ry :3S 004: 3S -90.137375732 Ry :3PP004: 3P* -79.674933198 Ry :3P 004: 3P -74.261468173 Ry :3DD004: 3D* -55.838331349 Ry :3D 004: 3D -54.683035470 Ry :4S 004: 4S -16.849797675 Ry :4PP004: 4P* -13.046297514 Ry :4P 004: 4P -11.908816657 Ry :4DD004: 4D* -5.687529775 Ry :4D 004: 4D -5.494431975 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102808 0.000000 14798.372943 14804.475752 :RTO002: 2 6.101347 0.000000 14798.374231 14804.475578 :RTO003: 3 40.478186 0.000000 34820.809182 34861.287368 :RTO004: 4 272.512142 0.000000 320142.192214 320414.704356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191320 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114716 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98091 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4126110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551451 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129115 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0042020 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013478 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006418 :DIS : CHARGE DISTANCE ( 0.0042020 for atom 2 spin 1) 0.0020656 :BIG check (qbig,qrms,qtot) 0.140D-02 0.172D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57409 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.223D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.252D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Bounds 0.100D+00 0.200D+00 0.554D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.524 RED 1.000 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.180D-02 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.235D-02 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.366D-04 |PRATT|= 0.604D-02 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4126257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129101 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96002174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.435 -67.434 0.379 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.379 0.000 -67.434 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.379000000 0.000000000 -67.434000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.96374 *10**21 V / m**2 V20 TOT/SRF= 0.83463 -0.02745 V22 TOT/SRF= -0.29601 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77788 0.00000 0.00000 -0.77788 0.00000 0.00000 0.00000 -0.18586 0.00000 0.00000 -0.18586 0.00000 0.00000 0.00000 0.96374 0.00000 0.00000 0.96374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61430 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51322E+00 :EFG002: EFG = 0.87824 *10**21 V / m**2 V20 TOT/SRF= 0.76058 -0.02784 V22 TOT/SRF= -0.28219 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72131 0.00000 0.00000 -0.72131 0.00000 0.00000 0.00000 -0.15693 0.00000 0.00000 -0.15693 0.00000 0.00000 0.00000 0.87824 0.00000 0.00000 0.87824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64263 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.49645 *10**21 V / m**2 V20 TOT/SRF= -0.23058 0.00124 V22 TOT/SRF= -0.36300 -0.00627 V22M TOT/SRF= -0.01543 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22987 -0.01543 0.00000 -0.23020 0.00000 0.00000 -0.01543 0.49612 0.00000 0.00000 0.49645 0.00000 0.00000 0.00000 -0.26625 0.00000 0.00000 -0.26625 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0212 0.0000 0.0212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07260 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81731 *10**21 V / m**2 V20 TOT/SRF= 3.82407 0.02137 V22 TOT/SRF= -6.60948 -0.03667 V22M TOT/SRF= 0.00418 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81731 0.00418 0.00000 -8.81731 0.00000 0.00000 0.00418 4.40165 0.00000 0.00000 4.40165 0.00000 0.00000 0.00000 4.41566 0.00000 0.00000 4.41566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.403 -460.402 1.148 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749883E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433594E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144644E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144644E-04 :DEN : DENSITY INTEGRALS = -24452.58065342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35689 -0.35689 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60341 -0.60341 :VZERO:v0,v0c,v0x -1.13491 -0.35689 -0.77802 v5,v5c,v5x -1.13491 -0.35689 -0.77802 :VZERY:v0,v0c,v0x -1.41286 -0.60341 -0.80945 v5,v5c,v5x -1.41286 -0.60341 -0.80945 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841777 -3.3835365 -3.3825918 -3.3819598 -3.3783958 :EIG00006: -3.3778965 -3.3768021 -3.3763195 -3.3733174 -3.3727381 :EIG00011: -3.3725354 -3.3719930 -2.0352853 -2.0351932 -2.0350935 :EIG00016: -2.0350681 -2.0350616 -2.0349858 -2.0349229 -2.0349082 :EIG00021: -2.0348988 -2.0348925 -2.0346859 -2.0346832 -2.0341992 :EIG00026: -2.0341912 -2.0341244 -2.0339884 -2.0339157 -2.0338747 :EIG00031: -2.0337944 -2.0337739 -1.4883665 -1.4788161 -0.4311835 :EIG00036: -0.4306245 -0.4256325 -0.3860856 -0.3804197 -0.3804087 :EIG00041: -0.3411669 -0.2411086 -0.2237590 -0.2038616 0.1551467 :EIG00046: 0.1715276 0.1818156 0.2742769 0.2862691 0.2875490 :EIG00051: 0.2955450 0.2989873 0.3254223 0.3385670 0.3545840 :EIG00056: 0.3548030 0.3703370 0.3713124 0.3835580 0.3879701 :EIG00061: 0.4289972 0.4314105 0.4339989 0.4404398 0.4526964 :EIG00066: 0.4545822 0.4721127 0.4731196 0.4920141 0.4930001 :EIG00071: 0.5143272 0.5359198 0.5456425 0.5880399 0.6938891 :EIG00076: 0.7000749 0.7009879 0.7537580 0.7667515 0.8229037 :EIG00081: 0.8279610 0.8537642 0.8790261 0.9339923 0.9342188 :EIG00086: 0.9369321 0.9402632 0.9515214 0.9724343 0.9804916 :EIG00091: 1.0272213 1.0994595 1.0995586 1.1024950 1.1051381 :EIG00096: 1.1240793 1.1334431 1.1537323 1.1545415 1.1563515 :EIG00101: 1.1597541 1.1620561 1.1620841 1.1741543 1.1778389 :EIG00106: 1.1808104 1.1888667 1.2080451 1.2082814 1.2377548 :EIG00111: 1.2603329 1.2725813 1.3127624 1.3774869 1.3774985 :EIG00116: 1.4449724 1.4464251 1.4820711 1.5003912 1.5058219 :EIG00121: 1.5095994 1.5306710 1.5423306 1.5607468 1.5610491 :EIG00126: 1.5632357 1.6003619 1.6138949 1.6340002 1.6395934 :EIG00131: 1.7236666 1.7308324 1.7604664 1.7959563 1.8690012 :EIG00136: 1.8799996 1.9236166 1.9353684 1.9370060 1.9979079 :EIG00141: 1.9980539 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386845 0.417303 2.00000000 :BAN00061: 61 0.399599 0.432107 2.00000000 :BAN00062: 62 0.414030 0.435052 2.00000000 :BAN00063: 63 0.416220 0.448995 2.00000000 :BAN00064: 64 0.417345 0.454267 2.00000000 :BAN00065: 65 0.425268 0.469465 2.00000000 :BAN00066: 66 0.426746 0.472206 2.00000000 :BAN00067: 67 0.436702 0.479596 2.00000000 :BAN00068: 68 0.437356 0.495589 1.93412647 :BAN00069: 69 0.477813 0.569651 0.06394886 :BAN00070: 70 0.483283 0.574506 0.00192467 :BAN00071: 71 0.507938 0.598670 0.00000000 :BAN00072: 72 0.514311 0.604857 0.00000000 :BAN00073: 73 0.535581 0.631901 0.00000000 :BAN00074: 74 0.545553 0.634228 0.00000000 :BAN00075: 75 0.585032 0.693889 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57396 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3065 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2308 0.4257 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11719 0.46776 0.64943 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2862 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66195 -0.89891 1.56086 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17388 2.77058 0.41385 -0.23997 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059309 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77736 -0.84279 4.37758 4.39978 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000015 :SUM : SUM OF EIGENVALUES = -157.931573834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138110243 Ry :2S 001: 2S -59.078150650 Ry :2PP001: 2P* -50.879424008 Ry :2P 001: 2P -49.964282932 Ry :3S 001: 3S -5.842569960 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137975758 Ry :2S 002: 2S -59.077966969 Ry :2PP002: 2P* -50.879247507 Ry :2P 002: 2P -49.964105802 Ry :3S 002: 3S -5.842324046 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.973 392.972 -0.771 0.000 :1S 003: 1S -858.596987080 Ry :2S 003: 2S -108.076613092 Ry :2PP003: 2P* -96.557106241 Ry :2P 003: 2P -93.875339738 Ry :3S 003: 3S -12.950585226 Ry :3PP003: 3P* -9.080174599 Ry :3P 003: 3P -8.710179418 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446338099 Ry :2S 004: 2S -430.952515391 Ry :2PP004: 2P* -406.070459544 Ry :2P 004: 2P -378.049229692 Ry :3S 004: 3S -90.137375880 Ry :3PP004: 3P* -79.674933343 Ry :3P 004: 3P -74.261468321 Ry :3DD004: 3D* -55.838331489 Ry :3D 004: 3D -54.683035611 Ry :4S 004: 4S -16.849797844 Ry :4PP004: 4P* -13.046297680 Ry :4P 004: 4P -11.908816822 Ry :4DD004: 4D* -5.687529929 Ry :4D 004: 4D -5.494432128 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102808 0.000000 14798.372950 14804.475758 :RTO002: 2 6.101347 0.000000 14798.374230 14804.475577 :RTO003: 3 40.478191 0.000000 34820.809184 34861.287375 :RTO004: 4 272.512160 0.000000 320142.192210 320414.704369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4191242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496542 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114712 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98093 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4126257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129101 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013469 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006407 :DIS : CHARGE DISTANCE ( 0.0041966 for atom 2 spin 1) 0.0020622 :BIG check (qbig,qrms,qtot) 0.140D-02 0.171D-02 0.206D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57413 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.223D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.247D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Bounds 0.100D+00 0.200D+00 0.297D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.473 RED 0.998 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.337D-02 :DIRP : |BROYD|= 0.239D-03 |PRATT|= 0.230D-02 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.602D-02 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4127664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128934 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96001421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.431 -67.430 0.377 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.377 0.000 -67.430 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.377000000 0.000000000 -67.430000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51306E+00 :EFG001: EFG = 0.96323 *10**21 V / m**2 V20 TOT/SRF= 0.83418 -0.02745 V22 TOT/SRF= -0.29634 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77795 0.00000 0.00000 -0.77795 0.00000 0.00000 0.00000 -0.18527 0.00000 0.00000 -0.18527 0.00000 0.00000 0.00000 0.96323 0.00000 0.00000 0.96323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61530 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51322E+00 :EFG002: EFG = 0.87944 *10**21 V / m**2 V20 TOT/SRF= 0.76162 -0.02783 V22 TOT/SRF= -0.28185 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72156 0.00000 0.00000 -0.72156 0.00000 0.00000 0.00000 -0.15787 0.00000 0.00000 -0.15787 0.00000 0.00000 0.00000 0.87944 0.00000 0.00000 0.87944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64097 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29415E+00 :EFG003: EFG = 0.49592 *10**21 V / m**2 V20 TOT/SRF= -0.23045 0.00124 V22 TOT/SRF= -0.36255 -0.00627 V22M TOT/SRF= -0.01511 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22950 -0.01511 0.00000 -0.22982 0.00000 0.00000 -0.01511 0.49560 0.00000 0.00000 0.49592 0.00000 0.00000 0.00000 -0.26610 0.00000 0.00000 -0.26610 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0208 0.0000 0.0208 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.07317 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17358E+00 :EFG004: EFG = -8.81746 *10**21 V / m**2 V20 TOT/SRF= 3.82433 0.02137 V22 TOT/SRF= -6.60949 -0.03667 V22M TOT/SRF= 0.00431 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81746 0.00431 0.00000 -8.81746 0.00000 0.00000 0.00431 4.40151 0.00000 0.00000 4.40151 0.00000 0.00000 0.00000 4.41595 0.00000 0.00000 4.41595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.382 -460.380 1.134 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749883E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433595E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144798E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144798E-04 :DEN : DENSITY INTEGRALS = -24452.58076572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35690 -0.35690 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60342 -0.60342 :VZERO:v0,v0c,v0x -1.13492 -0.35690 -0.77803 v5,v5c,v5x -1.13492 -0.35690 -0.77803 :VZERY:v0,v0c,v0x -1.41287 -0.60342 -0.80945 v5,v5c,v5x -1.41287 -0.60342 -0.80945 :VZERX:v0,v0c,v0x -0.46404 0.19273 -0.65677 v5,v5c,v5x -0.46404 0.19273 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841784 -3.3835365 -3.3825914 -3.3819594 -3.3783966 :EIG00006: -3.3778964 -3.3768016 -3.3763191 -3.3733163 -3.3727368 :EIG00011: -3.3725387 -3.3719964 -2.0352869 -2.0351948 -2.0350951 :EIG00016: -2.0350697 -2.0350632 -2.0349873 -2.0349244 -2.0349098 :EIG00021: -2.0349004 -2.0348941 -2.0346874 -2.0346847 -2.0342007 :EIG00026: -2.0341928 -2.0341259 -2.0339899 -2.0339173 -2.0338763 :EIG00031: -2.0337960 -2.0337755 -1.4883632 -1.4788128 -0.4311796 :EIG00036: -0.4306208 -0.4256286 -0.3860816 -0.3804159 -0.3804051 :EIG00041: -0.3411639 -0.2411060 -0.2237565 -0.2038590 0.1551501 :EIG00046: 0.1715309 0.1818189 0.2742794 0.2862708 0.2875508 :EIG00051: 0.2955485 0.2989907 0.3254237 0.3385694 0.3545864 :EIG00056: 0.3548053 0.3703393 0.3713129 0.3835591 0.3879717 :EIG00061: 0.4289983 0.4314137 0.4339993 0.4404416 0.4526966 :EIG00066: 0.4545826 0.4721135 0.4731218 0.4920158 0.4930017 :EIG00071: 0.5143277 0.5359207 0.5456427 0.5880448 0.6938920 :EIG00076: 0.7000769 0.7009900 0.7537621 0.7667550 0.8229076 :EIG00081: 0.8279648 0.8537675 0.8790293 0.9339964 0.9342232 :EIG00086: 0.9369361 0.9402674 0.9515258 0.9724383 0.9804950 :EIG00091: 1.0272258 1.0994631 1.0995622 1.1024992 1.1051421 :EIG00096: 1.1240828 1.1334467 1.1537357 1.1545449 1.1563550 :EIG00101: 1.1597575 1.1620596 1.1620876 1.1741584 1.1778424 :EIG00106: 1.1808138 1.1888701 1.2080486 1.2082851 1.2377583 :EIG00111: 1.2603370 1.2725845 1.3127663 1.3774908 1.3775024 :EIG00116: 1.4449759 1.4464287 1.4820752 1.5003950 1.5058262 :EIG00121: 1.5096033 1.5306744 1.5423346 1.5607510 1.5610533 :EIG00126: 1.5632392 1.6003657 1.6138992 1.6340036 1.6395975 :EIG00131: 1.7236709 1.7308367 1.7604703 1.7959607 1.8690057 :EIG00136: 1.8800041 1.9236206 1.9353729 1.9370106 1.9979123 :EIG00141: 1.9980584 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386846 0.417304 2.00000000 :BAN00061: 61 0.399601 0.432108 2.00000000 :BAN00062: 62 0.414029 0.435053 2.00000000 :BAN00063: 63 0.416221 0.448996 2.00000000 :BAN00064: 64 0.417345 0.454267 2.00000000 :BAN00065: 65 0.425269 0.469467 2.00000000 :BAN00066: 66 0.426746 0.472207 2.00000000 :BAN00067: 67 0.436703 0.479597 2.00000000 :BAN00068: 68 0.437356 0.495591 1.93413038 :BAN00069: 69 0.477815 0.569654 0.06394595 :BAN00070: 70 0.483285 0.574509 0.00192367 :BAN00071: 71 0.507940 0.598672 0.00000000 :BAN00072: 72 0.514311 0.604859 0.00000000 :BAN00073: 73 0.535581 0.631903 0.00000000 :BAN00074: 74 0.545554 0.634230 0.00000000 :BAN00075: 75 0.585034 0.693892 0.00000000 Energy to separate low and high energystates: 0.10515 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48399 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57396 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.167686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3066 0.0264 2.1515 2.1557 2.1235 1.1412 1.0606 1.0369 1.0999 0.9680 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2988 6.0620 -3.3395 0.0757 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3686 0.2882 5.2309 0.4257 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.11723 0.46707 0.65017 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4265 7.0881 0.0264 2.1551 2.1504 2.1210 1.4436 1.2861 1.5206 1.3972 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0620 -3.3393 0.0757 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2543 0.3645 0.2893 7.0124 0.3985 0.0201 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.66142 -0.89833 1.55974 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587610.0171 0.0103 0.5289 0.5281 0.5306 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2596 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2854 1.5701 0.2900 0.0575 0.3934 0.0099 0.4142 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17387 2.77063 0.41383 -0.23996 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059304 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2048 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0470 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7513 -0.3983 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.1995 0.3435 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77744 -0.84281 4.37761 4.39982 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.931484477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138110762 Ry :2S 001: 2S -59.078151759 Ry :2PP001: 2P* -50.879425082 Ry :2P 001: 2P -49.964284009 Ry :3S 001: 3S -5.842570016 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137976271 Ry :2S 002: 2S -59.077968414 Ry :2PP002: 2P* -50.879248840 Ry :2P 002: 2P -49.964107144 Ry :3S 002: 3S -5.842325009 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.957 392.956 -0.758 0.000 :1S 003: 1S -858.596990611 Ry :2S 003: 2S -108.076615820 Ry :2PP003: 2P* -96.557109090 Ry :2P 003: 2P -93.875342572 Ry :3S 003: 3S -12.950587068 Ry :3PP003: 3P* -9.080176410 Ry :3P 003: 3P -8.710181204 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446334944 Ry :2S 004: 2S -430.952512538 Ry :2PP004: 2P* -406.070456630 Ry :2P 004: 2P -378.049226799 Ry :3S 004: 3S -90.137373471 Ry :3PP004: 3P* -79.674930912 Ry :3P 004: 3P -74.261465910 Ry :3DD004: 3D* -55.838329024 Ry :3D 004: 3D -54.683033153 Ry :4S 004: 4S -16.849795690 Ry :4PP004: 4P* -13.046295516 Ry :4P 004: 4P -11.908814653 Ry :4DD004: 4D* -5.687527713 Ry :4D 004: 4D -5.494429907 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102804 0.000000 14798.372972 14804.475776 :RTO002: 2 6.101346 0.000000 14798.374243 14804.475590 :RTO003: 3 40.478278 0.000000 34820.809226 34861.287504 :RTO004: 4 272.512201 0.000000 320142.192161 320414.704362 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4190293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0496908 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114708 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98092 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4127664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128934 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013326 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006357 :DIS : CHARGE DISTANCE ( 0.0041579 for atom 2 spin 1) 0.0020440 :BIG check (qbig,qrms,qtot) 0.139D-02 0.170D-02 0.204D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.57455 DISTAN 0.114D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.221D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.244D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Bounds 0.101D+00 0.200D+00 0.712D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.444 RED 0.991 PRED 0.003 NEXT 0.140 :INFO : DMIXM and Projections 0.101D+00 0.140D+00 :DIRP : |BROYD|= 0.230D-01 |PRATT|= 0.227D-02 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.310D-01 |PRATT|= 0.601D-02 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4266689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0537576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112837 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96003486 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.425 -67.424 0.376 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.376 0.000 -67.424 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.376000000 0.000000000 -67.424000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51361E+00 :EFG001: EFG = 0.90753 *10**21 V / m**2 V20 TOT/SRF= 0.78594 -0.02763 V22 TOT/SRF= -0.32705 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78081 0.00000 0.00000 -0.78081 0.00000 0.00000 0.00000 -0.12671 0.00000 0.00000 -0.12671 0.00000 0.00000 0.00000 0.90753 0.00000 0.00000 0.90753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.72076 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51373E+00 :EFG002: EFG = 0.99887 *10**21 V / m**2 V20 TOT/SRF= 0.86505 -0.02740 V22 TOT/SRF= -0.25479 -0.00104 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75422 0.00000 0.00000 -0.75422 0.00000 0.00000 0.00000 -0.24465 0.00000 0.00000 -0.24465 0.00000 0.00000 0.00000 0.99887 0.00000 0.00000 0.99887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.51016 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.44967 *10**21 V / m**2 V20 TOT/SRF= -0.21993 0.00113 V22 TOT/SRF= -0.32240 -0.00624 V22M TOT/SRF= 0.01377 -0.00012 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19542 0.01377 0.00000 -0.19572 0.00000 0.00000 0.01377 0.44937 0.00000 0.00000 0.44967 0.00000 0.00000 0.00000 -0.25395 0.00000 0.00000 -0.25395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0213 0.0000 -0.0213 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.12950 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.83313 *10**21 V / m**2 V20 TOT/SRF= 3.84604 0.02137 V22 TOT/SRF= -6.61260 -0.03685 V22M TOT/SRF= 0.01534 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83311 0.01534 0.00000 -8.83313 0.00000 0.00000 0.01534 4.39209 0.00000 0.00000 4.39210 0.00000 0.00000 0.00000 4.44103 0.00000 0.00000 4.44103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00554 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.823 -457.823 -0.535 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2739778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2739778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750296E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434440E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434440E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160077E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160077E-04 :DEN : DENSITY INTEGRALS = -24452.59070363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35753 -0.35753 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60398 -0.60398 :VZERO:v0,v0c,v0x -1.13594 -0.35753 -0.77841 v5,v5c,v5x -1.13594 -0.35753 -0.77841 :VZERY:v0,v0c,v0x -1.41373 -0.60398 -0.80974 v5,v5c,v5x -1.41373 -0.60398 -0.80974 :VZERX:v0,v0c,v0x -0.46420 0.19275 -0.65695 v5,v5c,v5x -0.46420 0.19275 -0.65695 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3843200 -3.3835337 -3.3825787 -3.3819470 -3.3785562 :EIG00006: -3.3778798 -3.3767881 -3.3763057 -3.3733656 -3.3727803 :EIG00011: -3.3727694 -3.3722335 -2.0353895 -2.0352960 -2.0351979 :EIG00016: -2.0351724 -2.0351659 -2.0350798 -2.0350167 -2.0350114 :EIG00021: -2.0350017 -2.0349954 -2.0347801 -2.0347775 -2.0342933 :EIG00026: -2.0342867 -2.0342226 -2.0340860 -2.0340158 -2.0339788 :EIG00031: -2.0338973 -2.0338746 -1.4880572 -1.4785098 -0.4308184 :EIG00036: -0.4302747 -0.4252547 -0.3857075 -0.3800749 -0.3800696 :EIG00041: -0.3408501 -0.2408318 -0.2234883 -0.2035862 0.1554845 :EIG00046: 0.1718562 0.1821450 0.2745136 0.2864233 0.2877224 :EIG00051: 0.2958967 0.2993237 0.3255429 0.3388070 0.3548256 :EIG00056: 0.3550376 0.3705502 0.3713522 0.3836474 0.3881082 :EIG00061: 0.4290947 0.4317390 0.4340146 0.4406014 0.4526955 :EIG00066: 0.4545993 0.4721677 0.4733246 0.4921636 0.4931486 :EIG00071: 0.5143528 0.5359878 0.5456401 0.5885174 0.6941772 :EIG00076: 0.7002686 0.7011986 0.7541714 0.7670863 0.8232871 :EIG00081: 0.8283297 0.8540879 0.8793447 0.9344003 0.9346525 :EIG00086: 0.9373235 0.9406719 0.9519336 0.9728286 0.9808237 :EIG00091: 1.0276433 1.0997918 1.0998973 1.1028892 1.1055289 :EIG00096: 1.1244054 1.1337786 1.1540413 1.1548598 1.1566689 :EIG00101: 1.1600759 1.1623822 1.1624139 1.1745504 1.1781534 :EIG00106: 1.1811155 1.1891725 1.2083954 1.2086540 1.2380868 :EIG00111: 1.2607336 1.2729017 1.3131511 1.3778606 1.3778773 :EIG00116: 1.4453245 1.4467841 1.4824766 1.5007663 1.5062473 :EIG00121: 1.5099976 1.5310190 1.5427302 1.5611466 1.5614573 :EIG00126: 1.5635809 1.6007426 1.6143062 1.6343487 1.6400089 :EIG00131: 1.7240936 1.7312506 1.7608567 1.7964029 1.8694550 :EIG00136: 1.8804479 1.9240120 1.9358187 1.9374612 1.9983505 :EIG00141: 1.9985083 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386965 0.417403 2.00000000 :BAN00061: 61 0.399703 0.432130 2.00000000 :BAN00062: 62 0.413961 0.435181 2.00000000 :BAN00063: 63 0.416271 0.449043 2.00000000 :BAN00064: 64 0.417490 0.454284 2.00000000 :BAN00065: 65 0.425314 0.469587 2.00000000 :BAN00066: 66 0.426783 0.472245 2.00000000 :BAN00067: 67 0.436759 0.479676 2.00000000 :BAN00068: 68 0.437399 0.495764 1.93450133 :BAN00069: 69 0.478006 0.569933 0.06367955 :BAN00070: 70 0.483455 0.574772 0.00181912 :BAN00071: 71 0.508111 0.598900 0.00000000 :BAN00072: 72 0.514336 0.605100 0.00000000 :BAN00073: 73 0.535568 0.632088 0.00000000 :BAN00074: 74 0.545627 0.634413 0.00000000 :BAN00075: 75 0.585151 0.694177 0.00000000 Energy to separate low and high energystates: 0.10548 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48412 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57410 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3093 0.0264 2.1514 2.1556 2.1234 1.1411 1.0615 1.0382 1.0999 0.9686 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3685 0.2885 5.2335 0.4259 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -1.12180 0.40032 0.72148 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.943328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0910 0.0264 2.1550 2.1503 2.1210 1.4453 1.2860 1.5203 1.3981 1.4413 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0154 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.60550 -0.84220 1.44771 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812084 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5289 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0346 0.0004 -1.5517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5699 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17406 2.77393 0.41173 -0.23768 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058927 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78427 -0.84465 4.38079 4.40349 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921020865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138259375 Ry :2S 001: 2S -59.078355347 Ry :2PP001: 2P* -50.879626169 Ry :2P 001: 2P -49.964485285 Ry :3S 001: 3S -5.842625193 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138070061 Ry :2S 002: 2S -59.078149984 Ry :2PP002: 2P* -50.879420116 Ry :2P 002: 2P -49.964279208 Ry :3S 002: 3S -5.842440159 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.136 391.136 0.672 0.000 :1S 003: 1S -858.597243882 Ry :2S 003: 2S -108.076799937 Ry :2PP003: 2P* -96.557303202 Ry :2P 003: 2P -93.875535408 Ry :3S 003: 3S -12.950710765 Ry :3PP003: 3P* -9.080297371 Ry :3P 003: 3P -8.710300180 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446084527 Ry :2S 004: 2S -430.952288221 Ry :2PP004: 2P* -406.070227069 Ry :2P 004: 2P -378.048999018 Ry :3S 004: 3S -90.137186087 Ry :3PP004: 3P* -79.674741701 Ry :3P 004: 3P -74.261278284 Ry :3DD004: 3D* -55.838137066 Ry :3D 004: 3D -54.682841780 Ry :4S 004: 4S -16.849623431 Ry :4PP004: 4P* -13.046121867 Ry :4P 004: 4P -11.908639953 Ry :4DD004: 4D* -5.687347128 Ry :4D 004: 4D -5.494248630 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102479 0.000000 14798.376089 14804.478569 :RTO002: 2 6.101301 0.000000 14798.376017 14804.477319 :RTO003: 3 40.486172 0.000000 34820.812451 34861.298624 :RTO004: 4 272.517772 0.000000 320142.188740 320414.706512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4095960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535021 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113433 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98185 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4266689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0537576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112837 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000973 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001479 :DIS : CHARGE DISTANCE ( 0.0004970 for atom 2 spin 1) 0.0002391 :BIG check (qbig,qrms,qtot) 0.166D-03 0.204D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61980 DISTAN 0.179D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.257D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.399 RED 0.123 PRED 0.140 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.256D-03 |PRATT|= 0.347D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.756D-03 |PRATT|= 0.730D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4269023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0537226 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112737 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567222 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96129495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.687 -66.687 0.137 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.137 0.000 -66.687 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.137000000 0.000000000 -66.687000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51361E+00 :EFG001: EFG = 0.90679 *10**21 V / m**2 V20 TOT/SRF= 0.78531 -0.02762 V22 TOT/SRF= -0.32568 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77908 0.00000 0.00000 -0.77908 0.00000 0.00000 0.00000 -0.12771 0.00000 0.00000 -0.12771 0.00000 0.00000 0.00000 0.90679 0.00000 0.00000 0.90679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.71832 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51374E+00 :EFG002: EFG = 1.00011 *10**21 V / m**2 V20 TOT/SRF= 0.86612 -0.02738 V22 TOT/SRF= -0.25805 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75810 0.00000 0.00000 -0.75810 0.00000 0.00000 0.00000 -0.24200 0.00000 0.00000 -0.24200 0.00000 0.00000 0.00000 1.00011 0.00000 0.00000 1.00011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.51605 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29456E+00 :EFG003: EFG = 0.44960 *10**21 V / m**2 V20 TOT/SRF= -0.21890 0.00116 V22 TOT/SRF= -0.32291 -0.00623 V22M TOT/SRF= 0.01425 -0.00011 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19652 0.01425 0.00000 -0.19684 0.00000 0.00000 0.01425 0.44929 0.00000 0.00000 0.44960 0.00000 0.00000 0.00000 -0.25276 0.00000 0.00000 -0.25276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0221 0.0000 -0.0221 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.12439 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17408E+00 :EFG004: EFG = -8.83425 *10**21 V / m**2 V20 TOT/SRF= 3.84417 0.02138 V22 TOT/SRF= -6.61481 -0.03685 V22M TOT/SRF= 0.01445 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83424 0.01445 0.00000 -8.83425 0.00000 0.00000 0.01445 4.39537 0.00000 0.00000 4.39539 0.00000 0.00000 0.00000 4.43887 0.00000 0.00000 4.43887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00492 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.739 -457.739 -0.468 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434851E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434851E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160227E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160227E-04 :DEN : DENSITY INTEGRALS = -24452.59266343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60398 -0.60398 :VZERO:v0,v0c,v0x -1.13595 -0.35754 -0.77841 v5,v5c,v5x -1.13595 -0.35754 -0.77841 :VZERY:v0,v0c,v0x -1.41373 -0.60398 -0.80975 v5,v5c,v5x -1.41373 -0.60398 -0.80975 :VZERX:v0,v0c,v0x -0.46420 0.19275 -0.65695 v5,v5c,v5x -0.46420 0.19275 -0.65695 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3843270 -3.3835393 -3.3825847 -3.3819530 -3.3785634 :EIG00006: -3.3778854 -3.3767939 -3.3763115 -3.3733778 -3.3727925 :EIG00011: -3.3727816 -3.3722457 -2.0353650 -2.0352732 -2.0351734 :EIG00016: -2.0351480 -2.0351414 -2.0350570 -2.0349936 -2.0349889 :EIG00021: -2.0349789 -2.0349727 -2.0347572 -2.0347546 -2.0342697 :EIG00026: -2.0342627 -2.0341982 -2.0340618 -2.0339934 -2.0339557 :EIG00031: -2.0338745 -2.0338521 -1.4880516 -1.4785043 -0.4308129 :EIG00036: -0.4302679 -0.4252485 -0.3857021 -0.3800682 -0.3800643 :EIG00041: -0.3408389 -0.2408200 -0.2234763 -0.2035752 0.1554924 :EIG00046: 0.1718640 0.1821502 0.2745179 0.2864252 0.2877218 :EIG00051: 0.2959064 0.2993290 0.3255423 0.3388129 0.3548292 :EIG00056: 0.3550433 0.3705491 0.3713476 0.3836430 0.3881066 :EIG00061: 0.4290906 0.4317496 0.4340071 0.4406006 0.4526902 :EIG00066: 0.4545923 0.4721646 0.4733266 0.4921621 0.4931474 :EIG00071: 0.5143492 0.5359845 0.5456356 0.5885240 0.6941853 :EIG00076: 0.7002740 0.7012007 0.7541806 0.7670898 0.8232931 :EIG00081: 0.8283356 0.8540910 0.8793493 0.9344082 0.9346584 :EIG00086: 0.9373324 0.9406781 0.9519403 0.9728344 0.9808293 :EIG00091: 1.0276503 1.0997980 1.0999027 1.1028952 1.1055333 :EIG00096: 1.1244106 1.1337842 1.1540471 1.1548646 1.1566739 :EIG00101: 1.1600816 1.1623885 1.1624195 1.1745566 1.1781584 :EIG00106: 1.1811205 1.1891783 1.2084044 1.2086615 1.2380938 :EIG00111: 1.2607415 1.2729116 1.3131596 1.3778685 1.3778844 :EIG00116: 1.4453323 1.4467931 1.4824852 1.5007719 1.5062551 :EIG00121: 1.5100073 1.5310268 1.5427383 1.5611535 1.5614625 :EIG00126: 1.5635870 1.6007495 1.6143123 1.6343558 1.6400181 :EIG00131: 1.7241006 1.7312565 1.7608632 1.7964119 1.8694621 :EIG00136: 1.8804561 1.9240213 1.9358288 1.9374682 1.9983580 :EIG00141: 1.9985140 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386964 0.417398 2.00000000 :BAN00061: 61 0.399702 0.432123 2.00000000 :BAN00062: 62 0.413954 0.435178 2.00000000 :BAN00063: 63 0.416267 0.449038 2.00000000 :BAN00064: 64 0.417488 0.454277 2.00000000 :BAN00065: 65 0.425309 0.469584 2.00000000 :BAN00066: 66 0.426778 0.472242 2.00000000 :BAN00067: 67 0.436755 0.479673 2.00000000 :BAN00068: 68 0.437394 0.495763 1.93451188 :BAN00069: 69 0.478007 0.569936 0.06367294 :BAN00070: 70 0.483456 0.574775 0.00181518 :BAN00071: 71 0.508111 0.598903 0.00000000 :BAN00072: 72 0.514332 0.605103 0.00000000 :BAN00073: 73 0.535563 0.632091 0.00000000 :BAN00074: 74 0.545624 0.634416 0.00000000 :BAN00075: 75 0.585150 0.694185 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48411 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170343 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3094 0.0264 2.1514 2.1556 2.1234 1.1411 1.0615 1.0382 1.0999 0.9686 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3685 0.2885 5.2337 0.4258 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -1.12148 0.40183 0.71965 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.943362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0911 0.0264 2.1550 2.1503 2.1210 1.4453 1.2860 1.5203 1.3981 1.4413 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0154 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.60385 -0.84186 1.44572 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812038 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5289 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5698 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17372 2.77362 0.41198 -0.23826 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058913 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78447 -0.84453 4.38076 4.40372 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.920054839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138272659 Ry :2S 001: 2S -59.078365998 Ry :2PP001: 2P* -50.879636880 Ry :2P 001: 2P -49.964495987 Ry :3S 001: 3S -5.842635531 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138096655 Ry :2S 002: 2S -59.078168664 Ry :2PP002: 2P* -50.879439931 Ry :2P 002: 2P -49.964298927 Ry :3S 002: 3S -5.842447301 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.103 391.102 0.640 0.000 :1S 003: 1S -858.597208112 Ry :2S 003: 2S -108.076766741 Ry :2PP003: 2P* -96.557269487 Ry :2P 003: 2P -93.875501762 Ry :3S 003: 3S -12.950686510 Ry :3PP003: 3P* -9.080273253 Ry :3P 003: 3P -8.710276267 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446102244 Ry :2S 004: 2S -430.952302108 Ry :2PP004: 2P* -406.070241824 Ry :2P 004: 2P -378.049013482 Ry :3S 004: 3S -90.137192213 Ry :3PP004: 3P* -79.674748213 Ry :3P 004: 3P -74.261284419 Ry :3DD004: 3D* -55.838144266 Ry :3D 004: 3D -54.682848845 Ry :4S 004: 4S -16.849622182 Ry :4PP004: 4P* -13.046120432 Ry :4P 004: 4P -11.908638220 Ry :4DD004: 4D* -5.687344911 Ry :4D 004: 4D -5.494246325 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102527 0.000000 14798.376193 14804.478720 :RTO002: 2 6.101303 0.000000 14798.376329 14804.477632 :RTO003: 3 40.485961 0.000000 34820.812156 34861.298117 :RTO004: 4 272.517752 0.000000 320142.189901 320414.707653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4093608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535529 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112989 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98182 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4269023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0537226 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112737 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567222 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000862 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001319 :DIS : CHARGE DISTANCE ( 0.0004418 for atom 2 spin 1) 0.0002089 :BIG check (qbig,qrms,qtot) 0.147D-03 0.178D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61960 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.220D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Bounds 0.114D+00 0.200D+00 0.121D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 2.339 RED 0.878 PRED 0.996 NEXT 0.823 :INFO : DMIXM and Projections 0.114D+00 0.823D+00 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.366D-03 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.268D-02 |PRATT|= 0.726D-03 ANGLE= 22.8 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4266849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536928 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113382 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96134474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.637 -66.637 0.172 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.172 0.000 -66.637 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.172000000 0.000000000 -66.637000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51361E+00 :EFG001: EFG = 0.90732 *10**21 V / m**2 V20 TOT/SRF= 0.78576 -0.02757 V22 TOT/SRF= -0.31956 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77322 0.00000 0.00000 -0.77322 0.00000 0.00000 0.00000 -0.13410 0.00000 0.00000 -0.13410 0.00000 0.00000 0.00000 0.90732 0.00000 0.00000 0.90732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70441 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51373E+00 :EFG002: EFG = 0.99595 *10**21 V / m**2 V20 TOT/SRF= 0.86252 -0.02733 V22 TOT/SRF= -0.27021 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76818 0.00000 0.00000 -0.76818 0.00000 0.00000 0.00000 -0.22777 0.00000 0.00000 -0.22777 0.00000 0.00000 0.00000 0.99595 0.00000 0.00000 0.99595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.54261 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29457E+00 :EFG003: EFG = 0.45258 *10**21 V / m**2 V20 TOT/SRF= -0.21651 0.00125 V22 TOT/SRF= -0.32730 -0.00623 V22M TOT/SRF= 0.01363 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20229 0.01363 0.00000 -0.20258 0.00000 0.00000 0.01363 0.45230 0.00000 0.00000 0.45258 0.00000 0.00000 0.00000 -0.25000 0.00000 0.00000 -0.25000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0208 0.0000 -0.0208 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.10479 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.83678 *10**21 V / m**2 V20 TOT/SRF= 3.83666 0.02139 V22 TOT/SRF= -6.62167 -0.03682 V22M TOT/SRF= 0.01088 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83677 0.01088 0.00000 -8.83678 0.00000 0.00000 0.01088 4.40657 0.00000 0.00000 4.40658 0.00000 0.00000 0.00000 4.43020 0.00000 0.00000 4.43020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00267 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.581 -457.580 -0.350 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436115E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159646E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159646E-04 :DEN : DENSITY INTEGRALS = -24452.59816359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35752 -0.35752 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60395 -0.60395 :VZERO:v0,v0c,v0x -1.13590 -0.35752 -0.77838 v5,v5c,v5x -1.13590 -0.35752 -0.77838 :VZERY:v0,v0c,v0x -1.41368 -0.60395 -0.80973 v5,v5c,v5x -1.41368 -0.60395 -0.80973 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842933 -3.3835594 -3.3825805 -3.3819488 -3.3785247 :EIG00006: -3.3779105 -3.3767917 -3.3763093 -3.3733879 -3.3728031 :EIG00011: -3.3727817 -3.3722454 -2.0352980 -2.0352118 -2.0351063 :EIG00016: -2.0350809 -2.0350744 -2.0349955 -2.0349314 -2.0349282 :EIG00021: -2.0349175 -2.0349112 -2.0346957 -2.0346931 -2.0342061 :EIG00026: -2.0341980 -2.0341321 -2.0339959 -2.0339331 -2.0338929 :EIG00031: -2.0338128 -2.0337915 -1.4880577 -1.4785103 -0.4308232 :EIG00036: -0.4302732 -0.4252566 -0.3857123 -0.3800741 -0.3800727 :EIG00041: -0.3408275 -0.2408052 -0.2234604 -0.2035624 0.1554974 :EIG00046: 0.1718670 0.1821488 0.2745237 0.2864314 0.2877184 :EIG00051: 0.2959112 0.2993244 0.3255491 0.3388210 0.3548299 :EIG00056: 0.3550509 0.3705444 0.3713460 0.3836399 0.3881069 :EIG00061: 0.4290841 0.4317590 0.4339999 0.4406017 0.4526929 :EIG00066: 0.4545888 0.4721704 0.4733295 0.4921602 0.4931467 :EIG00071: 0.5143566 0.5359875 0.5456385 0.5885098 0.6941916 :EIG00076: 0.7002826 0.7011980 0.7541803 0.7670827 0.8232862 :EIG00081: 0.8283312 0.8540840 0.8793491 0.9344051 0.9346474 :EIG00086: 0.9373312 0.9406697 0.9519304 0.9728248 0.9808285 :EIG00091: 1.0276411 1.0997929 1.0998946 1.1028847 1.1055222 :EIG00096: 1.1244031 1.1337765 1.1540415 1.1548585 1.1566658 :EIG00101: 1.1600751 1.1623843 1.1624132 1.1745474 1.1781502 :EIG00106: 1.1811131 1.1891733 1.2084086 1.2086595 1.2380912 :EIG00111: 1.2607377 1.2729193 1.3131581 1.3778682 1.3778808 :EIG00116: 1.4453305 1.4467969 1.4824840 1.5007649 1.5062506 :EIG00121: 1.5100103 1.5310284 1.5427353 1.5611486 1.5614522 :EIG00126: 1.5635871 1.6007453 1.6143037 1.6343562 1.6400212 :EIG00131: 1.7240930 1.7312478 1.7608583 1.7964111 1.8694545 :EIG00136: 1.8804528 1.9240233 1.9358285 1.9374604 1.9983537 :EIG00141: 1.9985035 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386965 0.417393 2.00000000 :BAN00061: 61 0.399704 0.432119 2.00000000 :BAN00062: 62 0.413968 0.435174 2.00000000 :BAN00063: 63 0.416268 0.449036 2.00000000 :BAN00064: 64 0.417476 0.454274 2.00000000 :BAN00065: 65 0.425307 0.469591 2.00000000 :BAN00066: 66 0.426775 0.472254 2.00000000 :BAN00067: 67 0.436753 0.479676 2.00000000 :BAN00068: 68 0.437396 0.495760 1.93452949 :BAN00069: 69 0.478010 0.569931 0.06365974 :BAN00070: 70 0.483458 0.574771 0.00181077 :BAN00071: 71 0.508110 0.598901 0.00000000 :BAN00072: 72 0.514340 0.605102 0.00000000 :BAN00073: 73 0.535564 0.632092 0.00000000 :BAN00074: 74 0.545629 0.634418 0.00000000 :BAN00075: 75 0.585149 0.694192 0.00000000 Energy to separate low and high energystates: 0.10550 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48411 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57410 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3086 0.0264 2.1514 2.1556 2.1234 1.1410 1.0614 1.0379 1.0999 0.9684 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3685 0.2885 5.2329 0.4259 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -1.12061 0.41031 0.71030 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0917 0.0264 2.1550 2.1503 2.1210 1.4454 1.2862 1.5204 1.3983 1.4414 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0161 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.60399 -0.84293 1.44692 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811987 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5288 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5698 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17256 2.77535 0.41364 -0.24108 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058942 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78352 -0.84523 4.38000 4.40353 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917420009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138210314 Ry :2S 001: 2S -59.078294946 Ry :2PP001: 2P* -50.879565354 Ry :2P 001: 2P -49.964424502 Ry :3S 001: 3S -5.842598860 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138194016 Ry :2S 002: 2S -59.078235919 Ry :2PP002: 2P* -50.879511397 Ry :2P 002: 2P -49.964370047 Ry :3S 002: 3S -5.842480194 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.085 391.084 0.554 0.000 :1S 003: 1S -858.597108619 Ry :2S 003: 2S -108.076676705 Ry :2PP003: 2P* -96.557177776 Ry :2P 003: 2P -93.875410272 Ry :3S 003: 3S -12.950619582 Ry :3PP003: 3P* -9.080206830 Ry :3P 003: 3P -8.710210424 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446175385 Ry :2S 004: 2S -430.952361868 Ry :2PP004: 2P* -406.070304570 Ry :2P 004: 2P -378.049075224 Ry :3S 004: 3S -90.137225924 Ry :3PP004: 3P* -79.674783222 Ry :3P 004: 3P -74.261318173 Ry :3DD004: 3D* -55.838181544 Ry :3D 004: 3D -54.682885677 Ry :4S 004: 4S -16.849632319 Ry :4PP004: 4P* -13.046130092 Ry :4P 004: 4P -11.908647031 Ry :4DD004: 4D* -5.687352637 Ry :4D 004: 4D -5.494253828 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102541 0.000000 14798.375737 14804.478278 :RTO002: 2 6.101393 0.000000 14798.377251 14804.478644 :RTO003: 3 40.485012 0.000000 34820.811307 34861.296319 :RTO004: 4 272.517655 0.000000 320142.193671 320414.711326 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4097068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0543380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112330 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98212 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4266849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536928 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113382 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006664 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001272 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000840 :DIS : CHARGE DISTANCE ( 0.0006664 for atom 2 spin 1) 0.0003245 :BIG check (qbig,qrms,qtot) 0.222D-03 0.294D-03 0.324D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61569 DISTAN 0.905D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.370D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Bounds 0.780D-01 0.200D+00 0.242D+00 0.780D-01 :DIRM : MEMORY 8/8 RESCALE 2.406 RED 1.466 PRED 0.823 NEXT 0.413 :INFO : DMIXM and Projections 0.780D-01 0.413D+00 :DIRP : |BROYD|= 0.988D-03 |PRATT|= 0.136D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.731D-03 ANGLE= 67.0 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4264557 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0537194 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113848 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96134578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.496 -66.496 0.204 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.204 0.000 -66.496 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.204000000 0.000000000 -66.496000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51359E+00 :EFG001: EFG = 0.90816 *10**21 V / m**2 V20 TOT/SRF= 0.78649 -0.02754 V22 TOT/SRF= -0.31665 -0.00131 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77073 0.00000 0.00000 -0.77073 0.00000 0.00000 0.00000 -0.13743 0.00000 0.00000 -0.13743 0.00000 0.00000 0.00000 0.90816 0.00000 0.00000 0.90816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.69734 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51373E+00 :EFG002: EFG = 0.99299 *10**21 V / m**2 V20 TOT/SRF= 0.85996 -0.02731 V22 TOT/SRF= -0.27559 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77208 0.00000 0.00000 -0.77208 0.00000 0.00000 0.00000 -0.22091 0.00000 0.00000 -0.22091 0.00000 0.00000 0.00000 0.99299 0.00000 0.00000 0.99299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55506 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29457E+00 :EFG003: EFG = 0.45437 *10**21 V / m**2 V20 TOT/SRF= -0.21567 0.00129 V22 TOT/SRF= -0.32959 -0.00623 V22M TOT/SRF= 0.01312 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20508 0.01312 0.00000 -0.20534 0.00000 0.00000 0.01312 0.45411 0.00000 0.00000 0.45437 0.00000 0.00000 0.00000 -0.24903 0.00000 0.00000 -0.24903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0199 0.0000 -0.0199 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.09617 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17406E+00 :EFG004: EFG = -8.83764 *10**21 V / m**2 V20 TOT/SRF= 3.83330 0.02139 V22 TOT/SRF= -6.62448 -0.03680 V22M TOT/SRF= 0.00922 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83764 0.00922 0.00000 -8.83764 0.00000 0.00000 0.00922 4.41133 0.00000 0.00000 4.41133 0.00000 0.00000 0.00000 4.42631 0.00000 0.00000 4.42631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00169 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.581 -457.581 -0.122 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752085E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436630E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159236E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159236E-04 :DEN : DENSITY INTEGRALS = -24452.59991493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35751 -0.35751 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60393 -0.60393 :VZERO:v0,v0c,v0x -1.13588 -0.35751 -0.77837 v5,v5c,v5x -1.13588 -0.35751 -0.77837 :VZERY:v0,v0c,v0x -1.41366 -0.60393 -0.80973 v5,v5c,v5x -1.41366 -0.60393 -0.80973 :VZERX:v0,v0c,v0x -0.46419 0.19274 -0.65693 v5,v5c,v5x -0.46419 0.19274 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3843102 -3.3835523 -3.3825889 -3.3819572 -3.3785440 :EIG00006: -3.3779012 -3.3767982 -3.3763158 -3.3733887 -3.3728031 :EIG00011: -3.3727995 -3.3722640 -2.0352664 -2.0351826 -2.0350748 :EIG00016: -2.0350494 -2.0350428 -2.0349663 -2.0349022 -2.0348990 :EIG00021: -2.0348882 -2.0348820 -2.0346666 -2.0346639 -2.0341760 :EIG00026: -2.0341675 -2.0341010 -2.0339649 -2.0339043 -2.0338630 :EIG00031: -2.0337834 -2.0337626 -1.4880618 -1.4785142 -0.4308296 :EIG00036: -0.4302773 -0.4252626 -0.3857191 -0.3800800 -0.3800762 :EIG00041: -0.3408263 -0.2408017 -0.2234566 -0.2035598 0.1554942 :EIG00046: 0.1718641 0.1821426 0.2745198 0.2864280 0.2877110 :EIG00051: 0.2959096 0.2993180 0.3255440 0.3388191 0.3548250 :EIG00056: 0.3550491 0.3705352 0.3713390 0.3836314 0.3880998 :EIG00061: 0.4290756 0.4317592 0.4339902 0.4405946 0.4526865 :EIG00066: 0.4545798 0.4721650 0.4733242 0.4921529 0.4931397 :EIG00071: 0.5143512 0.5359811 0.5456332 0.5885004 0.6941904 :EIG00076: 0.7002819 0.7011924 0.7541760 0.7670746 0.8232794 :EIG00081: 0.8283248 0.8540757 0.8793427 0.9343997 0.9346386 :EIG00086: 0.9373276 0.9406621 0.9519237 0.9728172 0.9808229 :EIG00091: 1.0276344 1.0997888 1.0998892 1.1028779 1.1055129 :EIG00096: 1.1243978 1.1337716 1.1540378 1.1548531 1.1566608 :EIG00101: 1.1600707 1.1623803 1.1624083 1.1745405 1.1781452 :EIG00106: 1.1811086 1.1891697 1.2084064 1.2086545 1.2380878 :EIG00111: 1.2607324 1.2729192 1.3131541 1.3778641 1.3778754 :EIG00116: 1.4453266 1.4467944 1.4824792 1.5007575 1.5062443 :EIG00121: 1.5100072 1.5310249 1.5427302 1.5611423 1.5614436 :EIG00126: 1.5635814 1.6007390 1.6142961 1.6343515 1.6400167 :EIG00131: 1.7240856 1.7312395 1.7608516 1.7964053 1.8694463 :EIG00136: 1.8804461 1.9240200 1.9358239 1.9374521 1.9983464 :EIG00141: 1.9984936 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386958 0.417385 2.00000000 :BAN00061: 61 0.399699 0.432110 2.00000000 :BAN00062: 62 0.413934 0.435166 2.00000000 :BAN00063: 63 0.416262 0.449027 2.00000000 :BAN00064: 64 0.417472 0.454265 2.00000000 :BAN00065: 65 0.425299 0.469584 2.00000000 :BAN00066: 66 0.426767 0.472245 2.00000000 :BAN00067: 67 0.436746 0.479669 2.00000000 :BAN00068: 68 0.437380 0.495752 1.93453004 :BAN00069: 69 0.478004 0.569929 0.06365992 :BAN00070: 70 0.483453 0.574764 0.00181004 :BAN00071: 71 0.508103 0.598896 0.00000000 :BAN00072: 72 0.514334 0.605097 0.00000000 :BAN00073: 73 0.535558 0.632088 0.00000000 :BAN00074: 74 0.545623 0.634414 0.00000000 :BAN00075: 75 0.585143 0.694190 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48411 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.3094 0.0264 2.1514 2.1556 2.1234 1.1412 1.0614 1.0381 1.1001 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3685 0.2885 5.2337 0.4258 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -1.12021 0.41453 0.70568 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.943398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0911 0.0263 2.1550 2.1503 2.1210 1.4453 1.2860 1.5203 1.3982 1.4413 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0154 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.60318 -0.84582 1.44900 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5288 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0344 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5697 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17256 2.77279 0.41372 -0.24116 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78406 -0.84428 4.38009 4.40397 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.916715604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138261530 Ry :2S 001: 2S -59.078338803 Ry :2PP001: 2P* -50.879609774 Ry :2P 001: 2P -49.964468867 Ry :3S 001: 3S -5.842637276 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138182132 Ry :2S 002: 2S -59.078212357 Ry :2PP002: 2P* -50.879489268 Ry :2P 002: 2P -49.964347805 Ry :3S 002: 3S -5.842456227 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.118 391.118 0.417 0.000 :1S 003: 1S -858.597059852 Ry :2S 003: 2S -108.076633144 Ry :2PP003: 2P* -96.557133310 Ry :2P 003: 2P -93.875365925 Ry :3S 003: 3S -12.950587688 Ry :3PP003: 3P* -9.080175193 Ry :3P 003: 3P -8.710179120 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446206615 Ry :2S 004: 2S -430.952387262 Ry :2PP004: 2P* -406.070331260 Ry :2P 004: 2P -378.049101477 Ry :3S 004: 3S -90.137240116 Ry :3PP004: 3P* -79.674797973 Ry :3P 004: 3P -74.261332386 Ry :3DD004: 3D* -55.838197266 Ry :3D 004: 3D -54.682901207 Ry :4S 004: 4S -16.849636573 Ry :4PP004: 4P* -13.046134164 Ry :4P 004: 4P -11.908650764 Ry :4DD004: 4D* -5.687355984 Ry :4D 004: 4D -5.494257091 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102672 0.000000 14798.375998 14804.478670 :RTO002: 2 6.101315 0.000000 14798.377312 14804.478628 :RTO003: 3 40.484462 0.000000 34820.810874 34861.295335 :RTO004: 4 272.517373 0.000000 320142.195270 320414.712643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4097237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111819 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98176 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4264557 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0537194 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113848 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001526 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001991 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000859 :DIS : CHARGE DISTANCE ( 0.0002294 for atom 2 spin 1) 0.0001732 :BIG check (qbig,qrms,qtot) 0.765D-04 0.128D-03 0.173D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61359 DISTAN 0.563D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.127D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.243D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Bounds 0.156D+00 0.200D+00 0.229D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 2.425 RED 0.357 PRED 0.413 NEXT 0.436 :INFO : DMIXM and Projections 0.156D+00 0.436D+00 :DIRP : |BROYD|= 0.809D-03 |PRATT|= 0.171D-03 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.239D-02 |PRATT|= 0.522D-03 ANGLE= 12.8 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4273915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112832 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96135614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.464 -66.463 0.295 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.295 0.000 -66.463 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.295000000 0.000000000 -66.463000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.90096 *10**21 V / m**2 V20 TOT/SRF= 0.78025 -0.02753 V22 TOT/SRF= -0.31449 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76497 0.00000 0.00000 -0.76497 0.00000 0.00000 0.00000 -0.13598 0.00000 0.00000 -0.13598 0.00000 0.00000 0.00000 0.90096 0.00000 0.00000 0.90096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.69813 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99763 *10**21 V / m**2 V20 TOT/SRF= 0.86398 -0.02725 V22 TOT/SRF= -0.28447 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78329 0.00000 0.00000 -0.78329 0.00000 0.00000 0.00000 -0.21434 0.00000 0.00000 -0.21434 0.00000 0.00000 0.00000 0.99763 0.00000 0.00000 0.99763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57030 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29460E+00 :EFG003: EFG = 0.45446 *10**21 V / m**2 V20 TOT/SRF= -0.21343 0.00135 V22 TOT/SRF= -0.33092 -0.00621 V22M TOT/SRF= 0.01440 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20769 0.01440 0.00000 -0.20801 0.00000 0.00000 0.01440 0.45414 0.00000 0.00000 0.45446 0.00000 0.00000 0.00000 -0.24645 0.00000 0.00000 -0.24645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0218 0.0000 -0.0218 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08459 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17410E+00 :EFG004: EFG = -8.84126 *10**21 V / m**2 V20 TOT/SRF= 3.82768 0.02140 V22 TOT/SRF= -6.63134 -0.03680 V22M TOT/SRF= 0.00657 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84126 0.00657 0.00000 -8.84126 0.00000 0.00000 0.00657 4.42143 0.00000 0.00000 4.42144 0.00000 0.00000 0.00000 4.41982 0.00000 0.00000 4.41982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.409 -457.409 -0.256 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753077E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753077E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437904E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437904E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159881E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159881E-04 :DEN : DENSITY INTEGRALS = -24452.60353092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13591 -0.35754 -0.77838 v5,v5c,v5x -1.13591 -0.35754 -0.77838 :VZERY:v0,v0c,v0x -1.41368 -0.60394 -0.80974 v5,v5c,v5x -1.41368 -0.60394 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842891 -3.3835298 -3.3825627 -3.3819310 -3.3785230 :EIG00006: -3.3778786 -3.3767717 -3.3762893 -3.3733776 -3.3727923 :EIG00011: -3.3727821 -3.3722463 -2.0352606 -2.0351811 -2.0350689 :EIG00016: -2.0350435 -2.0350370 -2.0349640 -2.0348999 -2.0348975 :EIG00021: -2.0348868 -2.0348805 -2.0346643 -2.0346616 -2.0341721 :EIG00026: -2.0341628 -2.0340955 -2.0339595 -2.0339035 -2.0338606 :EIG00031: -2.0337817 -2.0337617 -1.4880361 -1.4784885 -0.4308041 :EIG00036: -0.4302497 -0.4252366 -0.3856922 -0.3800547 -0.3800487 :EIG00041: -0.3408031 -0.2407807 -0.2234355 -0.2035380 0.1555220 :EIG00046: 0.1718895 0.1821659 0.2745469 0.2864529 0.2877301 :EIG00051: 0.2959353 0.2993377 0.3255719 0.3388451 0.3548453 :EIG00056: 0.3550741 0.3705597 0.3713564 0.3836531 0.3881252 :EIG00061: 0.4290930 0.4317844 0.4340052 0.4406201 0.4527096 :EIG00066: 0.4545998 0.4721911 0.4733504 0.4921755 0.4931635 :EIG00071: 0.5143776 0.5360073 0.5456519 0.5885276 0.6942135 :EIG00076: 0.7003066 0.7012094 0.7542029 0.7671003 0.8233060 :EIG00081: 0.8283526 0.8540998 0.8793708 0.9344296 0.9346647 :EIG00086: 0.9373553 0.9406883 0.9519503 0.9728401 0.9808503 :EIG00091: 1.0276624 1.0998158 1.0999146 1.1029046 1.1055349 :EIG00096: 1.1244228 1.1337972 1.1540639 1.1548791 1.1566864 :EIG00101: 1.1600961 1.1624075 1.1624342 1.1745659 1.1781710 :EIG00106: 1.1811346 1.1891958 1.2084327 1.2086781 1.2381152 :EIG00111: 1.2607578 1.2729453 1.3131813 1.3778934 1.3779027 :EIG00116: 1.4453484 1.4468216 1.4825051 1.5007778 1.5062739 :EIG00121: 1.5100347 1.5310512 1.5427549 1.5611728 1.5614708 :EIG00126: 1.5636080 1.6007612 1.6143249 1.6343746 1.6400465 :EIG00131: 1.7241107 1.7312683 1.7608784 1.7964364 1.8694738 :EIG00136: 1.8804768 1.9240513 1.9358541 1.9374815 1.9983775 :EIG00141: 1.9985208 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386985 0.417403 2.00000000 :BAN00061: 61 0.399722 0.432128 2.00000000 :BAN00062: 62 0.413961 0.435186 2.00000000 :BAN00063: 63 0.416285 0.449049 2.00000000 :BAN00064: 64 0.417501 0.454285 2.00000000 :BAN00065: 65 0.425319 0.469610 2.00000000 :BAN00066: 66 0.426787 0.472270 2.00000000 :BAN00067: 67 0.436767 0.479695 2.00000000 :BAN00068: 68 0.437405 0.495773 1.93457581 :BAN00069: 69 0.478031 0.569949 0.06362249 :BAN00070: 70 0.483478 0.574788 0.00180170 :BAN00071: 71 0.508126 0.598917 0.00000000 :BAN00072: 72 0.514361 0.605120 0.00000000 :BAN00073: 73 0.535576 0.632109 0.00000000 :BAN00074: 74 0.545650 0.634436 0.00000000 :BAN00075: 75 0.585162 0.694214 0.00000000 Energy to separate low and high energystates: 0.10552 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.3093 0.0264 2.1514 2.1556 2.1234 1.1412 1.0614 1.0381 1.1000 0.9686 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3685 0.2885 5.2336 0.4259 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -1.12128 0.41369 0.70759 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.943511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0912 0.0263 2.1550 2.1503 2.1210 1.4454 1.2860 1.5203 1.3982 1.4413 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0156 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.59931 -0.84414 1.44345 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5288 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0344 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5698 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17247 2.77254 0.41486 -0.24240 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058920 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78409 -0.84455 4.37966 4.40443 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.914375147 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138227050 Ry :2S 001: 2S -59.078297290 Ry :2PP001: 2P* -50.879568080 Ry :2P 001: 2P -49.964427184 Ry :3S 001: 3S -5.842612201 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138178482 Ry :2S 002: 2S -59.078196537 Ry :2PP002: 2P* -50.879474870 Ry :2P 002: 2P -49.964333305 Ry :3S 002: 3S -5.842439762 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.060 391.060 0.517 0.000 :1S 003: 1S -858.597072212 Ry :2S 003: 2S -108.076639715 Ry :2PP003: 2P* -96.557140867 Ry :2P 003: 2P -93.875373356 Ry :3S 003: 3S -12.950585534 Ry :3PP003: 3P* -9.080172977 Ry :3P 003: 3P -8.710176744 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446227524 Ry :2S 004: 2S -430.952401037 Ry :2PP004: 2P* -406.070346674 Ry :2P 004: 2P -378.049116344 Ry :3S 004: 3S -90.137239030 Ry :3PP004: 3P* -79.674797629 Ry :3P 004: 3P -74.261331310 Ry :3DD004: 3D* -55.838198248 Ry :3D 004: 3D -54.682901930 Ry :4S 004: 4S -16.849620643 Ry :4PP004: 4P* -13.046117848 Ry :4P 004: 4P -11.908633832 Ry :4DD004: 4D* -5.687338039 Ry :4D 004: 4D -5.494238963 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102640 0.000000 14798.375911 14804.478551 :RTO002: 2 6.101304 0.000000 14798.377472 14804.478776 :RTO003: 3 40.484778 0.000000 34820.811178 34861.295956 :RTO004: 4 272.517548 0.000000 320142.197534 320414.715082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4095990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112028 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98182 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4273915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112832 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000748 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000322 :DIS : CHARGE DISTANCE ( 0.0001140 for atom 2 spin 1) 0.0000715 :BIG check (qbig,qrms,qtot) 0.380D-04 0.539D-04 0.715D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61349 DISTAN 0.194D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.576D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.247D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Bounds 0.312D+00 0.200D+00 0.237D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.474 RED 0.443 PRED 0.436 NEXT 0.422 :INFO : DMIXM and Projections 0.200D+00 0.422D+00 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.769D-04 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.711D-03 |PRATT|= 0.297D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4276907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535933 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112443 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96136365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.350 -66.349 0.261 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.261 0.000 -66.349 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.261000000 0.000000000 -66.349000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.89776 *10**21 V / m**2 V20 TOT/SRF= 0.77748 -0.02754 V22 TOT/SRF= -0.31457 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76345 0.00000 0.00000 -0.76345 0.00000 0.00000 0.00000 -0.13431 0.00000 0.00000 -0.13431 0.00000 0.00000 0.00000 0.89776 0.00000 0.00000 0.89776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70079 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99758 *10**21 V / m**2 V20 TOT/SRF= 0.86393 -0.02724 V22 TOT/SRF= -0.28643 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78522 0.00000 0.00000 -0.78522 0.00000 0.00000 0.00000 -0.21236 0.00000 0.00000 -0.21236 0.00000 0.00000 0.00000 0.99758 0.00000 0.00000 0.99758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57425 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45504 *10**21 V / m**2 V20 TOT/SRF= -0.21340 0.00136 V22 TOT/SRF= -0.33151 -0.00621 V22M TOT/SRF= 0.01447 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20831 0.01447 0.00000 -0.20862 0.00000 0.00000 0.01447 0.45472 0.00000 0.00000 0.45504 0.00000 0.00000 0.00000 -0.24641 0.00000 0.00000 -0.24641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0218 0.0000 -0.0218 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08305 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84230 *10**21 V / m**2 V20 TOT/SRF= 3.82615 0.02140 V22 TOT/SRF= -6.63327 -0.03679 V22M TOT/SRF= 0.00575 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84230 0.00575 0.00000 -8.84230 0.00000 0.00000 0.00575 4.42423 0.00000 0.00000 4.42424 0.00000 0.00000 0.00000 4.41806 0.00000 0.00000 4.41806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.522 -457.522 -0.357 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753356E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438242E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438242E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160084E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160084E-04 :DEN : DENSITY INTEGRALS = -24452.60378191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35755 -0.35755 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60395 -0.60395 :VZERO:v0,v0c,v0x -1.13593 -0.35755 -0.77838 v5,v5c,v5x -1.13593 -0.35755 -0.77838 :VZERY:v0,v0c,v0x -1.41369 -0.60395 -0.80974 v5,v5c,v5x -1.41369 -0.60395 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842865 -3.3835223 -3.3825561 -3.3819244 -3.3785209 :EIG00006: -3.3778705 -3.3767649 -3.3762825 -3.3733691 -3.3727838 :EIG00011: -3.3727730 -3.3722372 -2.0352719 -2.0351930 -2.0350803 :EIG00016: -2.0350548 -2.0350483 -2.0349757 -2.0349116 -2.0349093 :EIG00021: -2.0348987 -2.0348924 -2.0346759 -2.0346733 -2.0341836 :EIG00026: -2.0341742 -2.0341067 -2.0339708 -2.0339154 -2.0338724 :EIG00031: -2.0337936 -2.0337737 -1.4880259 -1.4784783 -0.4307937 :EIG00036: -0.4302396 -0.4252272 -0.3856817 -0.3800443 -0.3800386 :EIG00041: -0.3408004 -0.2407787 -0.2234339 -0.2035353 0.1555272 :EIG00046: 0.1718953 0.1821707 0.2745519 0.2864591 0.2877358 :EIG00051: 0.2959408 0.2993426 0.3255773 0.3388498 0.3548500 :EIG00056: 0.3550791 0.3705670 0.3713620 0.3836607 0.3881327 :EIG00061: 0.4291004 0.4317885 0.4340123 0.4406259 0.4527175 :EIG00066: 0.4546074 0.4721963 0.4733563 0.4921826 0.4931706 :EIG00071: 0.5143831 0.5360148 0.5456566 0.5885377 0.6942179 :EIG00076: 0.7003127 0.7012145 0.7542093 0.7671087 0.8233148 :EIG00081: 0.8283607 0.8541074 0.8793770 0.9344380 0.9346732 :EIG00086: 0.9373631 0.9406969 0.9519603 0.9728477 0.9808574 :EIG00091: 1.0276726 1.0998260 1.0999249 1.1029148 1.1055423 :EIG00096: 1.1244327 1.1338076 1.1540744 1.1548889 1.1566974 :EIG00101: 1.1601064 1.1624175 1.1624440 1.1745750 1.1781822 :EIG00106: 1.1811458 1.1892063 1.2084383 1.2086839 1.2381247 :EIG00111: 1.2607651 1.2729509 1.3131889 1.3779013 1.3779106 :EIG00116: 1.4453544 1.4468274 1.4825111 1.5007836 1.5062823 :EIG00121: 1.5100400 1.5310579 1.5427614 1.5611826 1.5614805 :EIG00126: 1.5636137 1.6007668 1.6143349 1.6343793 1.6400517 :EIG00131: 1.7241183 1.7312781 1.7608864 1.7964434 1.8694816 :EIG00136: 1.8804845 1.9240595 1.9358614 1.9374902 1.9983857 :EIG00141: 1.9985288 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386992 0.417410 2.00000000 :BAN00061: 61 0.399729 0.432136 2.00000000 :BAN00062: 62 0.413970 0.435193 2.00000000 :BAN00063: 63 0.416291 0.449056 2.00000000 :BAN00064: 64 0.417509 0.454292 2.00000000 :BAN00065: 65 0.425327 0.469615 2.00000000 :BAN00066: 66 0.426794 0.472275 2.00000000 :BAN00067: 67 0.436774 0.479702 2.00000000 :BAN00068: 68 0.437413 0.495779 1.93457796 :BAN00069: 69 0.478037 0.569955 0.06362069 :BAN00070: 70 0.483485 0.574795 0.00180135 :BAN00071: 71 0.508133 0.598924 0.00000000 :BAN00072: 72 0.514366 0.605126 0.00000000 :BAN00073: 73 0.535581 0.632115 0.00000000 :BAN00074: 74 0.545657 0.634441 0.00000000 :BAN00075: 75 0.585167 0.694218 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57412 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.3094 0.0264 2.1514 2.1556 2.1234 1.1412 1.0614 1.0381 1.1000 0.9686 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2885 5.2336 0.4259 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -1.12189 0.41192 0.70998 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.943476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0912 0.0263 2.1550 2.1503 2.1210 1.4454 1.2860 1.5203 1.3982 1.4413 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0155 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.59913 -0.84420 1.44333 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5288 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5698 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17262 2.77232 0.41505 -0.24243 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058911 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78408 -0.84459 4.37948 4.40460 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.914210288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138227165 Ry :2S 001: 2S -59.078292225 Ry :2PP001: 2P* -50.879563455 Ry :2P 001: 2P -49.964422520 Ry :3S 001: 3S -5.842607171 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138164588 Ry :2S 002: 2S -59.078181336 Ry :2PP002: 2P* -50.879459716 Ry :2P 002: 2P -49.964318154 Ry :3S 002: 3S -5.842430764 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.138 391.137 0.582 0.000 :1S 003: 1S -858.597097558 Ry :2S 003: 2S -108.076661199 Ry :2PP003: 2P* -96.557163061 Ry :2P 003: 2P -93.875395458 Ry :3S 003: 3S -12.950598084 Ry :3PP003: 3P* -9.080185424 Ry :3P 003: 3P -8.710189004 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446215698 Ry :2S 004: 2S -430.952389794 Ry :2PP004: 2P* -406.070335319 Ry :2P 004: 2P -378.049105027 Ry :3S 004: 3S -90.137228648 Ry :3PP004: 3P* -79.674787205 Ry :3P 004: 3P -74.261320923 Ry :3DD004: 3D* -55.838187757 Ry :3D 004: 3D -54.682891452 Ry :4S 004: 4S -16.849610645 Ry :4PP004: 4P* -13.046107861 Ry :4P 004: 4P -11.908623860 Ry :4DD004: 4D* -5.687328099 Ry :4D 004: 4D -5.494229027 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102622 0.000000 14798.375990 14804.478612 :RTO002: 2 6.101310 0.000000 14798.377368 14804.478678 :RTO003: 3 40.485017 0.000000 34820.811478 34861.296494 :RTO004: 4 272.517482 0.000000 320142.197421 320414.714904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4095551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112238 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98180 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4276907 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535933 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112443 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000494 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0000494 for atom 2 spin 1) 0.0000266 :BIG check (qbig,qrms,qtot) 0.165D-04 0.205D-04 0.266D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61331 DISTAN 0.943D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.257D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.252D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Bounds 0.400D+00 0.200D+00 0.269D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.517 RED 0.450 PRED 0.422 NEXT 0.372 :INFO : DMIXM and Projections 0.200D+00 0.372D+00 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.381D-04 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.134D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112376 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96135913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.385 -66.385 0.225 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.225 0.000 -66.385 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.225000000 0.000000000 -66.385000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.89689 *10**21 V / m**2 V20 TOT/SRF= 0.77673 -0.02755 V22 TOT/SRF= -0.31508 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76352 0.00000 0.00000 -0.76352 0.00000 0.00000 0.00000 -0.13337 0.00000 0.00000 -0.13337 0.00000 0.00000 0.00000 0.89689 0.00000 0.00000 0.89689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70260 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99610 *10**21 V / m**2 V20 TOT/SRF= 0.86265 -0.02725 V22 TOT/SRF= -0.28610 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78415 0.00000 0.00000 -0.78415 0.00000 0.00000 0.00000 -0.21195 0.00000 0.00000 -0.21195 0.00000 0.00000 0.00000 0.99610 0.00000 0.00000 0.99610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57445 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45582 *10**21 V / m**2 V20 TOT/SRF= -0.21408 0.00134 V22 TOT/SRF= -0.33192 -0.00621 V22M TOT/SRF= 0.01407 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20832 0.01407 0.00000 -0.20862 0.00000 0.00000 0.01407 0.45552 0.00000 0.00000 0.45582 0.00000 0.00000 0.00000 -0.24720 0.00000 0.00000 -0.24720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0212 0.0000 -0.0212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08465 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84238 *10**21 V / m**2 V20 TOT/SRF= 3.82609 0.02140 V22 TOT/SRF= -6.63338 -0.03680 V22M TOT/SRF= 0.00557 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84238 0.00557 0.00000 -8.84238 0.00000 0.00000 0.00557 4.42439 0.00000 0.00000 4.42439 0.00000 0.00000 0.00000 4.41799 0.00000 0.00000 4.41799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.629 -457.629 -0.388 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753386E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438252E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438252E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160113E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160113E-04 :DEN : DENSITY INTEGRALS = -24452.60373838 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60395 -0.60395 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60395 -0.80974 v5,v5c,v5x -1.41369 -0.60395 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842861 -3.3835184 -3.3825539 -3.3819223 -3.3785208 :EIG00006: -3.3778664 -3.3767627 -3.3762803 -3.3733612 -3.3727759 :EIG00011: -3.3727666 -3.3722309 -2.0352782 -2.0351986 -2.0350865 :EIG00016: -2.0350611 -2.0350546 -2.0349813 -2.0349172 -2.0349150 :EIG00021: -2.0349043 -2.0348980 -2.0346815 -2.0346789 -2.0341894 :EIG00026: -2.0341802 -2.0341129 -2.0339769 -2.0339209 -2.0338781 :EIG00031: -2.0337992 -2.0337792 -1.4880268 -1.4784793 -0.4307942 :EIG00036: -0.4302411 -0.4252276 -0.3856822 -0.3800448 -0.3800403 :EIG00041: -0.3408019 -0.2407805 -0.2234357 -0.2035369 0.1555265 :EIG00046: 0.1718948 0.1821712 0.2745515 0.2864608 0.2877384 :EIG00051: 0.2959395 0.2993432 0.3255780 0.3388494 0.3548513 :EIG00056: 0.3550793 0.3705695 0.3713652 0.3836644 0.3881355 :EIG00061: 0.4291043 0.4317870 0.4340174 0.4406268 0.4527216 :EIG00066: 0.4546119 0.4721973 0.4733568 0.4921855 0.4931731 :EIG00071: 0.5143844 0.5360174 0.5456589 0.5885375 0.6942170 :EIG00076: 0.7003133 0.7012163 0.7542086 0.7671098 0.8233148 :EIG00081: 0.8283603 0.8541090 0.8793771 0.9344368 0.9346732 :EIG00086: 0.9373619 0.9406970 0.9519594 0.9728478 0.9808578 :EIG00091: 1.0276719 1.0998251 1.0999246 1.1029140 1.1055437 :EIG00096: 1.1244323 1.1338071 1.1540734 1.1548887 1.1566970 :EIG00101: 1.1601060 1.1624167 1.1624436 1.1745747 1.1781820 :EIG00106: 1.1811452 1.1892054 1.2084373 1.2086838 1.2381238 :EIG00111: 1.2607647 1.2729498 1.3131879 1.3779003 1.3779100 :EIG00116: 1.4453542 1.4468263 1.4825104 1.5007847 1.5062819 :EIG00121: 1.5100385 1.5310579 1.5427611 1.5611823 1.5614810 :EIG00126: 1.5636136 1.6007671 1.6143352 1.6343793 1.6400506 :EIG00131: 1.7241184 1.7312788 1.7608868 1.7964425 1.8694819 :EIG00136: 1.8804842 1.9240583 1.9358606 1.9374903 1.9983855 :EIG00141: 1.9985295 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386994 0.417414 2.00000000 :BAN00061: 61 0.399732 0.432140 2.00000000 :BAN00062: 62 0.413973 0.435196 2.00000000 :BAN00063: 63 0.416294 0.449059 2.00000000 :BAN00064: 64 0.417511 0.454297 2.00000000 :BAN00065: 65 0.425330 0.469616 2.00000000 :BAN00066: 66 0.426798 0.472276 2.00000000 :BAN00067: 67 0.436778 0.479704 2.00000000 :BAN00068: 68 0.437416 0.495782 1.93456980 :BAN00069: 69 0.478037 0.569957 0.06362684 :BAN00070: 70 0.483486 0.574796 0.00180336 :BAN00071: 71 0.508136 0.598925 0.00000000 :BAN00072: 72 0.514368 0.605127 0.00000000 :BAN00073: 73 0.535584 0.632116 0.00000000 :BAN00074: 74 0.545659 0.634442 0.00000000 :BAN00075: 75 0.585169 0.694217 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57412 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.3094 0.0264 2.1514 2.1556 2.1234 1.1412 1.0615 1.0381 1.1000 0.9686 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2885 5.2337 0.4259 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -1.12209 0.41072 0.71138 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.943408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0911 0.0263 2.1550 2.1503 2.1210 1.4454 1.2860 1.5203 1.3982 1.4413 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0155 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.60018 -0.84472 1.44489 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811976 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5288 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5698 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17279 2.77219 0.41492 -0.24214 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058916 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78407 -0.84453 4.37944 4.40463 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.914303857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138234063 Ry :2S 001: 2S -59.078295136 Ry :2PP001: 2P* -50.879566936 Ry :2P 001: 2P -49.964425952 Ry :3S 001: 3S -5.842605751 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138152668 Ry :2S 002: 2S -59.078170424 Ry :2PP002: 2P* -50.879448625 Ry :2P 002: 2P -49.964307082 Ry :3S 002: 3S -5.842424277 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.204 391.204 0.601 0.000 :1S 003: 1S -858.597107343 Ry :2S 003: 2S -108.076670131 Ry :2PP003: 2P* -96.557172163 Ry :2P 003: 2P -93.875404537 Ry :3S 003: 3S -12.950604198 Ry :3PP003: 3P* -9.080191497 Ry :3P 003: 3P -8.710195013 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446202715 Ry :2S 004: 2S -430.952379403 Ry :2PP004: 2P* -406.070324355 Ry :2P 004: 2P -378.049094257 Ry :3S 004: 3S -90.137223280 Ry :3PP004: 3P* -79.674781588 Ry :3P 004: 3P -74.261315546 Ry :3DD004: 3D* -55.838181701 Ry :3D 004: 3D -54.682885482 Ry :4S 004: 4S -16.849609669 Ry :4PP004: 4P* -13.046106993 Ry :4P 004: 4P -11.908623167 Ry :4DD004: 4D* -5.687327689 Ry :4D 004: 4D -5.494228668 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102605 0.000000 14798.376093 14804.478698 :RTO002: 2 6.101303 0.000000 14798.377264 14804.478567 :RTO003: 3 40.485085 0.000000 34820.811570 34861.296655 :RTO004: 4 272.517549 0.000000 320142.196687 320414.714235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4096123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112361 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98178 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112376 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000095 :DIS : CHARGE DISTANCE ( 0.0000325 for atom 2 spin 1) 0.0000129 :BIG check (qbig,qrms,qtot) 0.108D-04 0.115D-04 0.129D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61300 DISTAN 0.333D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.149D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.261D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Bounds 0.356D+00 0.200D+00 0.347D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.606 RED 0.562 PRED 0.372 NEXT 0.288 :INFO : DMIXM and Projections 0.200D+00 0.288D+00 :DIRP : |BROYD|= 0.438D-04 |PRATT|= 0.139D-04 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.754D-04 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535886 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112331 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96134428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.425 -66.425 0.213 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.213 0.000 -66.425 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.213000000 0.000000000 -66.425000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51364E+00 :EFG001: EFG = 0.89691 *10**21 V / m**2 V20 TOT/SRF= 0.77675 -0.02755 V22 TOT/SRF= -0.31524 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76369 0.00000 0.00000 -0.76369 0.00000 0.00000 0.00000 -0.13322 0.00000 0.00000 -0.13322 0.00000 0.00000 0.00000 0.89691 0.00000 0.00000 0.89691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70294 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99607 *10**21 V / m**2 V20 TOT/SRF= 0.86262 -0.02726 V22 TOT/SRF= -0.28587 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78390 0.00000 0.00000 -0.78390 0.00000 0.00000 0.00000 -0.21217 0.00000 0.00000 -0.21217 0.00000 0.00000 0.00000 0.99607 0.00000 0.00000 0.99607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57399 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45604 *10**21 V / m**2 V20 TOT/SRF= -0.21438 0.00134 V22 TOT/SRF= -0.33197 -0.00621 V22M TOT/SRF= 0.01397 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20820 0.01397 0.00000 -0.20850 0.00000 0.00000 0.01397 0.45574 0.00000 0.00000 0.45604 0.00000 0.00000 0.00000 -0.24754 0.00000 0.00000 -0.24754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0210 0.0000 -0.0210 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08561 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84246 *10**21 V / m**2 V20 TOT/SRF= 3.82623 0.02140 V22 TOT/SRF= -6.63338 -0.03680 V22M TOT/SRF= 0.00554 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84245 0.00554 0.00000 -8.84246 0.00000 0.00000 0.00554 4.42430 0.00000 0.00000 4.42430 0.00000 0.00000 0.00000 4.41815 0.00000 0.00000 4.41815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.649 -457.648 -0.377 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753403E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438250E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438250E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160196E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160196E-04 :DEN : DENSITY INTEGRALS = -24452.60419519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842875 -3.3835197 -3.3825552 -3.3819236 -3.3785221 :EIG00006: -3.3778677 -3.3767641 -3.3762817 -3.3733623 -3.3727770 :EIG00011: -3.3727675 -3.3722317 -2.0352750 -2.0351950 -2.0350833 :EIG00016: -2.0350579 -2.0350514 -2.0349778 -2.0349136 -2.0349114 :EIG00021: -2.0349007 -2.0348944 -2.0346780 -2.0346754 -2.0341860 :EIG00026: -2.0341769 -2.0341097 -2.0339736 -2.0339173 -2.0338747 :EIG00031: -2.0337957 -2.0337756 -1.4880273 -1.4784798 -0.4307940 :EIG00036: -0.4302415 -0.4252271 -0.3856821 -0.3800448 -0.3800408 :EIG00041: -0.3408000 -0.2407785 -0.2234336 -0.2035352 0.1555278 :EIG00046: 0.1718961 0.1821729 0.2745520 0.2864612 0.2877393 :EIG00051: 0.2959409 0.2993451 0.3255775 0.3388502 0.3548528 :EIG00056: 0.3550803 0.3705699 0.3713650 0.3836644 0.3881356 :EIG00061: 0.4291045 0.4317887 0.4340174 0.4406266 0.4527211 :EIG00066: 0.4546114 0.4721964 0.4733570 0.4921859 0.4931732 :EIG00071: 0.5143833 0.5360168 0.5456584 0.5885385 0.6942183 :EIG00076: 0.7003141 0.7012176 0.7542103 0.7671107 0.8233156 :EIG00081: 0.8283610 0.8541102 0.8793780 0.9344373 0.9346744 :EIG00086: 0.9373629 0.9406982 0.9519599 0.9728491 0.9808589 :EIG00091: 1.0276725 1.0998250 1.0999247 1.1029141 1.1055454 :EIG00096: 1.1244324 1.1338071 1.1540730 1.1548888 1.1566969 :EIG00101: 1.1601061 1.1624167 1.1624437 1.1745754 1.1781819 :EIG00106: 1.1811448 1.1892051 1.2084386 1.2086857 1.2381240 :EIG00111: 1.2607661 1.2729511 1.3131889 1.3779010 1.3779110 :EIG00116: 1.4453559 1.4468276 1.4825121 1.5007870 1.5062831 :EIG00121: 1.5100400 1.5310594 1.5427628 1.5611830 1.5614821 :EIG00126: 1.5636149 1.6007692 1.6143362 1.6343811 1.6400523 :EIG00131: 1.7241201 1.7312801 1.7608882 1.7964439 1.8694836 :EIG00136: 1.8804857 1.9240592 1.9358623 1.9374918 1.9983868 :EIG00141: 1.9985313 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386994 0.417414 2.00000000 :BAN00061: 61 0.399732 0.432140 2.00000000 :BAN00062: 62 0.413973 0.435196 2.00000000 :BAN00063: 63 0.416293 0.449059 2.00000000 :BAN00064: 64 0.417511 0.454296 2.00000000 :BAN00065: 65 0.425330 0.469616 2.00000000 :BAN00066: 66 0.426798 0.472275 2.00000000 :BAN00067: 67 0.436777 0.479704 2.00000000 :BAN00068: 68 0.437416 0.495782 1.93456774 :BAN00069: 69 0.478037 0.569957 0.06362862 :BAN00070: 70 0.483486 0.574797 0.00180364 :BAN00071: 71 0.508136 0.598926 0.00000000 :BAN00072: 72 0.514367 0.605128 0.00000000 :BAN00073: 73 0.535583 0.632117 0.00000000 :BAN00074: 74 0.545659 0.634443 0.00000000 :BAN00075: 75 0.585169 0.694218 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57412 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.3094 0.0264 2.1514 2.1556 2.1234 1.1412 1.0615 1.0381 1.1000 0.9686 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2885 5.2337 0.4259 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -1.12195 0.41050 0.71145 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.943432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0912 0.0263 2.1550 2.1503 2.1210 1.4454 1.2860 1.5203 1.3982 1.4413 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3644 0.2895 7.0155 0.3986 0.0201 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.60036 -0.84457 1.44493 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5288 0.5280 0.5305 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5698 0.2902 0.0574 0.3935 0.0099 0.4143 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17278 2.77226 0.41483 -0.24205 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058916 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2044 0.0241 1.6554 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1903 0.2853 0.1991 0.3437 0.0232 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78410 -0.84452 4.37946 4.40463 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000009 :SUM : SUM OF EIGENVALUES = -157.914154871 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2906881997 = 26.554149738 sum_i Sigma_oo(i)*n(i)/2= 83.2278167811 *n/2= 83.5301074519 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1954926885 = 26.5449988045 sum_i Sigma_oo(i)*n(i)/2= 83.0542517552 *n/2= 83.4873191896 :EORB -1.25407010495 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138239551 Ry :2S 001: 2S -59.078299021 Ry :2PP001: 2P* -50.879571088 Ry :2P 001: 2P -49.964430080 Ry :3S 001: 3S -5.842606609 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138156658 Ry :2S 002: 2S -59.078174237 Ry :2PP002: 2P* -50.879452502 Ry :2P 002: 2P -49.964310953 Ry :3S 002: 3S -5.842426116 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.217 391.216 0.596 0.000 :1S 003: 1S -858.597100959 Ry :2S 003: 2S -108.076664448 Ry :2PP003: 2P* -96.557166337 Ry :2P 003: 2P -93.875398730 Ry :3S 003: 3S -12.950600670 Ry :3PP003: 3P* -9.080187984 Ry :3P 003: 3P -8.710191541 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446197744 Ry :2S 004: 2S -430.952375594 Ry :2PP004: 2P* -406.070320292 Ry :2P 004: 2P -378.049090279 Ry :3S 004: 3S -90.137221652 Ry :3PP004: 3P* -79.674779852 Ry :3P 004: 3P -74.261313913 Ry :3DD004: 3D* -55.838179776 Ry :3D 004: 3D -54.682883594 Ry :4S 004: 4S -16.849609906 Ry :4PP004: 4P* -13.046107270 Ry :4P 004: 4P -11.908623511 Ry :4DD004: 4D* -5.687328127 Ry :4D 004: 4D -5.494229123 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102605 0.000000 14798.376161 14804.478766 :RTO002: 2 6.101303 0.000000 14798.377306 14804.478609 :RTO003: 3 40.485067 0.000000 34820.811503 34861.296570 :RTO004: 4 272.517618 0.000000 320142.196372 320414.713990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4095730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112298 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98179 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535886 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112331 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000028 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0000115 for atom 1 spin 1) 0.0000049 :BIG check (qbig,qrms,qtot) 0.384D-05 0.417D-05 0.485D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61302 DISTAN 0.144D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.524D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.269D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Bounds 0.400D+00 0.200D+00 0.372D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.687 RED 0.355 PRED 0.288 NEXT 0.269 :INFO : DMIXM and Projections 0.200D+00 0.269D+00 :DIRP : |BROYD|= 0.306D-04 |PRATT|= 0.623D-05 ANGLE= 20.5 DEGREES :DIRB : |BROYD|= 0.510D-04 |PRATT|= 0.268D-04 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535885 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112323 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96134577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.432 -66.432 0.219 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.219 0.000 -66.432 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.219000000 0.000000000 -66.432000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51364E+00 :EFG001: EFG = 0.89718 *10**21 V / m**2 V20 TOT/SRF= 0.77698 -0.02755 V22 TOT/SRF= -0.31520 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76379 0.00000 0.00000 -0.76379 0.00000 0.00000 0.00000 -0.13339 0.00000 0.00000 -0.13339 0.00000 0.00000 0.00000 0.89718 0.00000 0.00000 0.89718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70265 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99629 *10**21 V / m**2 V20 TOT/SRF= 0.86281 -0.02726 V22 TOT/SRF= -0.28581 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78396 0.00000 0.00000 -0.78396 0.00000 0.00000 0.00000 -0.21233 0.00000 0.00000 -0.21233 0.00000 0.00000 0.00000 0.99629 0.00000 0.00000 0.99629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57376 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45617 *10**21 V / m**2 V20 TOT/SRF= -0.21452 0.00134 V22 TOT/SRF= -0.33202 -0.00621 V22M TOT/SRF= 0.01388 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20817 0.01388 0.00000 -0.20846 0.00000 0.00000 0.01388 0.45588 0.00000 0.00000 0.45617 0.00000 0.00000 0.00000 -0.24771 0.00000 0.00000 -0.24771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0209 0.0000 -0.0209 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08605 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84245 *10**21 V / m**2 V20 TOT/SRF= 3.82635 0.02140 V22 TOT/SRF= -6.63330 -0.03680 V22M TOT/SRF= 0.00555 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84244 0.00555 0.00000 -8.84245 0.00000 0.00000 0.00555 4.42416 0.00000 0.00000 4.42416 0.00000 0.00000 0.00000 4.41828 0.00000 0.00000 4.41828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.646 -457.646 -0.369 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753401E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438237E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160216E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160216E-04 :DEN : DENSITY INTEGRALS = -24452.60438759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842858 -3.3835186 -3.3825540 -3.3819224 -3.3785204 :EIG00006: -3.3778666 -3.3767629 -3.3762805 -3.3733616 -3.3727763 :EIG00011: -3.3727667 -3.3722310 -2.0352750 -2.0351948 -2.0350833 :EIG00016: -2.0350579 -2.0350514 -2.0349777 -2.0349135 -2.0349113 :EIG00021: -2.0349005 -2.0348942 -2.0346779 -2.0346753 -2.0341860 :EIG00026: -2.0341768 -2.0341097 -2.0339736 -2.0339171 -2.0338745 :EIG00031: -2.0337955 -2.0337754 -1.4880275 -1.4784800 -0.4307942 :EIG00036: -0.4302418 -0.4252274 -0.3856823 -0.3800449 -0.3800411 :EIG00041: -0.3407999 -0.2407784 -0.2234336 -0.2035352 0.1555279 :EIG00046: 0.1718962 0.1821733 0.2745525 0.2864616 0.2877399 :EIG00051: 0.2959409 0.2993454 0.3255785 0.3388505 0.3548532 :EIG00056: 0.3550805 0.3705704 0.3713658 0.3836650 0.3881362 :EIG00061: 0.4291050 0.4317887 0.4340181 0.4406276 0.4527219 :EIG00066: 0.4546122 0.4721976 0.4733576 0.4921865 0.4931737 :EIG00071: 0.5143846 0.5360176 0.5456594 0.5885384 0.6942185 :EIG00076: 0.7003142 0.7012180 0.7542103 0.7671108 0.8233156 :EIG00081: 0.8283610 0.8541104 0.8793784 0.9344371 0.9346744 :EIG00086: 0.9373627 0.9406983 0.9519597 0.9728491 0.9808590 :EIG00091: 1.0276723 1.0998248 1.0999246 1.1029138 1.1055455 :EIG00096: 1.1244323 1.1338069 1.1540728 1.1548888 1.1566968 :EIG00101: 1.1601059 1.1624165 1.1624436 1.1745752 1.1781817 :EIG00106: 1.1811446 1.1892049 1.2084386 1.2086858 1.2381238 :EIG00111: 1.2607661 1.2729510 1.3131887 1.3779010 1.3779110 :EIG00116: 1.4453561 1.4468276 1.4825122 1.5007872 1.5062831 :EIG00121: 1.5100400 1.5310594 1.5427628 1.5611829 1.5614822 :EIG00126: 1.5636152 1.6007693 1.6143363 1.6343813 1.6400524 :EIG00131: 1.7241202 1.7312802 1.7608882 1.7964440 1.8694836 :EIG00136: 1.8804857 1.9240591 1.9358622 1.9374919 1.9983868 :EIG00141: 1.9985314 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386995 0.417415 2.00000000 :BAN00061: 61 0.399732 0.432141 2.00000000 :BAN00062: 62 0.413974 0.435197 2.00000000 :BAN00063: 63 0.416294 0.449060 2.00000000 :BAN00064: 64 0.417512 0.454297 2.00000000 :BAN00065: 65 0.425331 0.469617 2.00000000 :BAN00066: 66 0.426798 0.472276 2.00000000 :BAN00067: 67 0.436778 0.479705 2.00000000 :BAN00068: 68 0.437417 0.495783 1.93456870 :BAN00069: 69 0.478038 0.569958 0.06362740 :BAN00070: 70 0.483486 0.574797 0.00180390 :BAN00071: 71 0.508137 0.598926 0.00000000 :BAN00072: 72 0.514368 0.605128 0.00000000 :BAN00073: 73 0.535584 0.632117 0.00000000 :BAN00074: 74 0.545659 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694219 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2202 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03460 0.24010 0.79450 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2858 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54541 -0.71298 1.25839 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812536 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22726 2.79295 0.49063 -0.26337 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059572 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77881 -0.86566 4.39682 4.38200 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917296901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138238141 Ry :2S 001: 2S -59.078297416 Ry :2PP001: 2P* -50.879569520 Ry :2P 001: 2P -49.964428509 Ry :3S 001: 3S -5.842605132 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138155522 Ry :2S 002: 2S -59.078173257 Ry :2PP002: 2P* -50.879451507 Ry :2P 002: 2P -49.964309959 Ry :3S 002: 3S -5.842425323 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.215 391.215 0.592 0.000 :1S 003: 1S -858.597100417 Ry :2S 003: 2S -108.076664031 Ry :2PP003: 2P* -96.557165896 Ry :2P 003: 2P -93.875398292 Ry :3S 003: 3S -12.950600557 Ry :3PP003: 3P* -9.080187872 Ry :3P 003: 3P -8.710191434 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446196047 Ry :2S 004: 2S -430.952374228 Ry :2PP004: 2P* -406.070318854 Ry :2P 004: 2P -378.049088866 Ry :3S 004: 3S -90.137220907 Ry :3PP004: 3P* -79.674779075 Ry :3P 004: 3P -74.261313167 Ry :3DD004: 3D* -55.838178946 Ry :3D 004: 3D -54.682882775 Ry :4S 004: 4S -16.849609772 Ry :4PP004: 4P* -13.046107153 Ry :4P 004: 4P -11.908623421 Ry :4DD004: 4D* -5.687328084 Ry :4D 004: 4D -5.494229088 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102135 0.000000 14798.376154 14804.478288 :RTO002: 2 6.100989 0.000000 14798.377300 14804.478288 :RTO003: 3 40.486278 0.000000 34820.811493 34861.297771 :RTO004: 4 272.523233 0.000000 320142.196275 320414.719508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115181 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00257 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535885 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112323 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002652 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002541 :DIS : CHARGE DISTANCE ( 0.0040454 for atom 1 spin 1) 0.0013503 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61296 DISTAN 0.668D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.275D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Bounds 0.100D+00 0.200D+00 0.200D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.752 RED ****** PRED 0.269 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.500D-02 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.148D-02 ANGLE= 121.1 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.512D-02 ANGLE= 93.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535945 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112412 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290431 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.431 -66.431 0.223 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.223 0.000 -66.431 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.223000000 0.000000000 -66.431000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.89745 *10**21 V / m**2 V20 TOT/SRF= 0.77722 -0.02755 V22 TOT/SRF= -0.31496 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76369 0.00000 0.00000 -0.76369 0.00000 0.00000 0.00000 -0.13377 0.00000 0.00000 -0.13377 0.00000 0.00000 0.00000 0.89745 0.00000 0.00000 0.89745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70190 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99659 *10**21 V / m**2 V20 TOT/SRF= 0.86308 -0.02725 V22 TOT/SRF= -0.28597 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78427 0.00000 0.00000 -0.78427 0.00000 0.00000 0.00000 -0.21233 0.00000 0.00000 -0.21233 0.00000 0.00000 0.00000 0.99659 0.00000 0.00000 0.99659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57390 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45561 *10**21 V / m**2 V20 TOT/SRF= -0.21398 0.00135 V22 TOT/SRF= -0.33177 -0.00621 V22M TOT/SRF= 0.01415 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20822 0.01415 0.00000 -0.20853 0.00000 0.00000 0.01415 0.45531 0.00000 0.00000 0.45561 0.00000 0.00000 0.00000 -0.24709 0.00000 0.00000 -0.24709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0213 0.0000 -0.0213 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08464 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84230 *10**21 V / m**2 V20 TOT/SRF= 3.82629 0.02140 V22 TOT/SRF= -6.63319 -0.03680 V22M TOT/SRF= 0.00568 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84230 0.00568 0.00000 -8.84230 0.00000 0.00000 0.00568 4.42408 0.00000 0.00000 4.42408 0.00000 0.00000 0.00000 4.41822 0.00000 0.00000 4.41822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.591 -457.591 -0.364 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753361E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438221E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438221E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160120E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160120E-04 :DEN : DENSITY INTEGRALS = -24452.60393339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35755 -0.35755 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60395 -0.60395 :VZERO:v0,v0c,v0x -1.13593 -0.35755 -0.77837 v5,v5c,v5x -1.13593 -0.35755 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60395 -0.80974 v5,v5c,v5x -1.41369 -0.60395 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842868 -3.3835205 -3.3825554 -3.3819238 -3.3785214 :EIG00006: -3.3778685 -3.3767643 -3.3762819 -3.3733647 -3.3727794 :EIG00011: -3.3727696 -3.3722338 -2.0352740 -2.0351944 -2.0350823 :EIG00016: -2.0350569 -2.0350503 -2.0349771 -2.0349130 -2.0349108 :EIG00021: -2.0349001 -2.0348938 -2.0346774 -2.0346747 -2.0341853 :EIG00026: -2.0341760 -2.0341087 -2.0339727 -2.0339167 -2.0338739 :EIG00031: -2.0337950 -2.0337750 -1.4880276 -1.4784801 -0.4307949 :EIG00036: -0.4302417 -0.4252281 -0.3856829 -0.3800455 -0.3800408 :EIG00041: -0.3408009 -0.2407793 -0.2234344 -0.2035359 0.1555268 :EIG00046: 0.1718950 0.1821714 0.2745515 0.2864600 0.2877376 :EIG00051: 0.2959400 0.2993433 0.3255773 0.3388495 0.3548511 :EIG00056: 0.3550793 0.3705684 0.3713638 0.3836627 0.3881341 :EIG00061: 0.4291026 0.4317878 0.4340153 0.4406261 0.4527196 :EIG00066: 0.4546098 0.4721964 0.4733563 0.4921843 0.4931719 :EIG00071: 0.5143833 0.5360159 0.5456578 0.5885371 0.6942175 :EIG00076: 0.7003130 0.7012159 0.7542090 0.7671091 0.8233144 :EIG00081: 0.8283601 0.8541083 0.8793770 0.9344367 0.9346730 :EIG00086: 0.9373620 0.9406967 0.9519590 0.9728476 0.9808575 :EIG00091: 1.0276715 1.0998245 1.0999239 1.1029134 1.1055433 :EIG00096: 1.1244316 1.1338064 1.1540727 1.1548880 1.1566961 :EIG00101: 1.1601052 1.1624161 1.1624429 1.1745743 1.1781811 :EIG00106: 1.1811443 1.1892047 1.2084377 1.2086841 1.2381234 :EIG00111: 1.2607647 1.2729502 1.3131880 1.3779002 1.3779099 :EIG00116: 1.4453544 1.4468267 1.4825108 1.5007848 1.5062818 :EIG00121: 1.5100391 1.5310580 1.5427613 1.5611819 1.5614804 :EIG00126: 1.5636137 1.6007674 1.6143347 1.6343796 1.6400512 :EIG00131: 1.7241184 1.7312782 1.7608866 1.7964428 1.8694818 :EIG00136: 1.8804843 1.9240583 1.9358609 1.9374901 1.9983854 :EIG00141: 1.9985293 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386993 0.417412 2.00000000 :BAN00061: 61 0.399730 0.432138 2.00000000 :BAN00062: 62 0.413971 0.435195 2.00000000 :BAN00063: 63 0.416292 0.449057 2.00000000 :BAN00064: 64 0.417510 0.454295 2.00000000 :BAN00065: 65 0.425329 0.469616 2.00000000 :BAN00066: 66 0.426796 0.472275 2.00000000 :BAN00067: 67 0.436776 0.479703 2.00000000 :BAN00068: 68 0.437415 0.495781 1.93457165 :BAN00069: 69 0.478037 0.569956 0.06362548 :BAN00070: 70 0.483485 0.574795 0.00180286 :BAN00071: 71 0.508135 0.598925 0.00000000 :BAN00072: 72 0.514367 0.605127 0.00000000 :BAN00073: 73 0.535582 0.632115 0.00000000 :BAN00074: 74 0.545658 0.634442 0.00000000 :BAN00075: 75 0.585168 0.694217 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2203 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03463 0.24061 0.79402 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2857 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54498 -0.71301 1.25799 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812533 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22718 2.79291 0.49073 -0.26355 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059569 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77881 -0.86568 4.39681 4.38200 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917409699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138233881 Ry :2S 001: 2S -59.078296040 Ry :2PP001: 2P* -50.879567723 Ry :2P 001: 2P -49.964426749 Ry :3S 001: 3S -5.842606912 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138158635 Ry :2S 002: 2S -59.078176111 Ry :2PP002: 2P* -50.879454388 Ry :2P 002: 2P -49.964312836 Ry :3S 002: 3S -5.842427412 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.180 391.180 0.587 0.000 :1S 003: 1S -858.597099568 Ry :2S 003: 2S -108.076663229 Ry :2PP003: 2P* -96.557165091 Ry :2P 003: 2P -93.875397487 Ry :3S 003: 3S -12.950599792 Ry :3PP003: 3P* -9.080187119 Ry :3P 003: 3P -8.710190687 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446206000 Ry :2S 004: 2S -430.952382250 Ry :2PP004: 2P* -406.070327299 Ry :2P 004: 2P -378.049097168 Ry :3S 004: 3S -90.137225273 Ry :3PP004: 3P* -79.674783623 Ry :3P 004: 3P -74.261317540 Ry :3DD004: 3D* -55.838183811 Ry :3D 004: 3D -54.682887577 Ry :4S 004: 4S -16.849610933 Ry :4PP004: 4P* -13.046108236 Ry :4P 004: 4P -11.908624379 Ry :4DD004: 4D* -5.687328844 Ry :4D 004: 4D -5.494229813 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102143 0.000000 14798.376079 14804.478222 :RTO002: 2 6.100992 0.000000 14798.377319 14804.478311 :RTO003: 3 40.486244 0.000000 34820.811489 34861.297733 :RTO004: 4 272.523167 0.000000 320142.196812 320414.719978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563078 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115148 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00257 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535945 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112412 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002535 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002447 :DIS : CHARGE DISTANCE ( 0.0040509 for atom 1 spin 1) 0.0013453 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61311 DISTAN 0.670D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.289D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Bounds 0.999D-01 0.200D+00 0.424D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 2.894 RED 1.001 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.999D-01 0.236D-02 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.155D-02 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.217D-03 |PRATT|= 0.514D-02 ANGLE= 79.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112346 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.411 -66.411 0.223 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.223 0.000 -66.411 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.223000000 0.000000000 -66.411000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.89764 *10**21 V / m**2 V20 TOT/SRF= 0.77738 -0.02755 V22 TOT/SRF= -0.31526 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76408 0.00000 0.00000 -0.76408 0.00000 0.00000 0.00000 -0.13355 0.00000 0.00000 -0.13355 0.00000 0.00000 0.00000 0.89764 0.00000 0.00000 0.89764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70243 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99619 *10**21 V / m**2 V20 TOT/SRF= 0.86273 -0.02726 V22 TOT/SRF= -0.28544 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78353 0.00000 0.00000 -0.78353 0.00000 0.00000 0.00000 -0.21266 0.00000 0.00000 -0.21266 0.00000 0.00000 0.00000 0.99619 0.00000 0.00000 0.99619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57306 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45632 *10**21 V / m**2 V20 TOT/SRF= -0.21477 0.00133 V22 TOT/SRF= -0.33204 -0.00621 V22M TOT/SRF= 0.01375 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20804 0.01375 0.00000 -0.20833 0.00000 0.00000 0.01375 0.45604 0.00000 0.00000 0.45632 0.00000 0.00000 0.00000 -0.24799 0.00000 0.00000 -0.24799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0207 0.0000 -0.0207 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08692 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84234 *10**21 V / m**2 V20 TOT/SRF= 3.82663 0.02140 V22 TOT/SRF= -6.63303 -0.03680 V22M TOT/SRF= 0.00563 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84233 0.00563 0.00000 -8.84234 0.00000 0.00000 0.00563 4.42372 0.00000 0.00000 4.42372 0.00000 0.00000 0.00000 4.41861 0.00000 0.00000 4.41861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.653 -457.653 -0.355 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744642E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744642E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753372E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438186E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438186E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160225E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160225E-04 :DEN : DENSITY INTEGRALS = -24452.60450578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842858 -3.3835189 -3.3825545 -3.3819229 -3.3785204 :EIG00006: -3.3778670 -3.3767635 -3.3762811 -3.3733619 -3.3727765 :EIG00011: -3.3727672 -3.3722314 -2.0352741 -2.0351936 -2.0350825 :EIG00016: -2.0350570 -2.0350505 -2.0349765 -2.0349123 -2.0349101 :EIG00021: -2.0348993 -2.0348930 -2.0346768 -2.0346741 -2.0341850 :EIG00026: -2.0341759 -2.0341088 -2.0339727 -2.0339158 -2.0338734 :EIG00031: -2.0337943 -2.0337741 -1.4880288 -1.4784813 -0.4307953 :EIG00036: -0.4302432 -0.4252284 -0.3856835 -0.3800461 -0.3800425 :EIG00041: -0.3408002 -0.2407786 -0.2234337 -0.2035355 0.1555274 :EIG00046: 0.1718957 0.1821732 0.2745521 0.2864611 0.2877397 :EIG00051: 0.2959403 0.2993454 0.3255781 0.3388501 0.3548531 :EIG00056: 0.3550799 0.3705700 0.3713657 0.3836646 0.3881357 :EIG00061: 0.4291047 0.4317883 0.4340179 0.4406272 0.4527215 :EIG00066: 0.4546118 0.4721973 0.4733572 0.4921862 0.4931731 :EIG00071: 0.5143842 0.5360170 0.5456593 0.5885375 0.6942182 :EIG00076: 0.7003136 0.7012180 0.7542098 0.7671102 0.8233147 :EIG00081: 0.8283602 0.8541099 0.8793779 0.9344361 0.9346737 :EIG00086: 0.9373618 0.9406976 0.9519586 0.9728486 0.9808584 :EIG00091: 1.0276713 1.0998237 1.0999236 1.1029126 1.1055452 :EIG00096: 1.1244313 1.1338058 1.1540716 1.1548878 1.1566956 :EIG00101: 1.1601049 1.1624154 1.1624426 1.1745743 1.1781806 :EIG00106: 1.1811434 1.1892037 1.2084380 1.2086855 1.2381228 :EIG00111: 1.2607656 1.2729503 1.3131879 1.3779001 1.3779103 :EIG00116: 1.4453558 1.4468269 1.4825117 1.5007871 1.5062823 :EIG00121: 1.5100394 1.5310589 1.5427623 1.5611819 1.5614815 :EIG00126: 1.5636148 1.6007691 1.6143355 1.6343810 1.6400519 :EIG00131: 1.7241197 1.7312795 1.7608876 1.7964433 1.8694831 :EIG00136: 1.8804850 1.9240582 1.9358614 1.9374913 1.9983860 :EIG00141: 1.9985309 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386994 0.417415 2.00000000 :BAN00061: 61 0.399732 0.432141 2.00000000 :BAN00062: 62 0.413973 0.435196 2.00000000 :BAN00063: 63 0.416294 0.449059 2.00000000 :BAN00064: 64 0.417511 0.454297 2.00000000 :BAN00065: 65 0.425330 0.469616 2.00000000 :BAN00066: 66 0.426798 0.472276 2.00000000 :BAN00067: 67 0.436778 0.479704 2.00000000 :BAN00068: 68 0.437416 0.495782 1.93456720 :BAN00069: 69 0.478037 0.569957 0.06362836 :BAN00070: 70 0.483486 0.574797 0.00180444 :BAN00071: 71 0.508136 0.598926 0.00000000 :BAN00072: 72 0.514367 0.605128 0.00000000 :BAN00073: 73 0.535584 0.632117 0.00000000 :BAN00074: 74 0.545659 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694218 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2202 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03449 0.24024 0.79424 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2858 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54560 -0.71295 1.25855 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812535 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22727 2.79299 0.49055 -0.26327 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059573 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77881 -0.86564 4.39685 4.38196 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917300399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138240156 Ry :2S 001: 2S -59.078299072 Ry :2PP001: 2P* -50.879571282 Ry :2P 001: 2P -49.964430263 Ry :3S 001: 3S -5.842605453 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138156039 Ry :2S 002: 2S -59.078174150 Ry :2PP002: 2P* -50.879452372 Ry :2P 002: 2P -49.964310826 Ry :3S 002: 3S -5.842425749 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.219 391.218 0.584 0.000 :1S 003: 1S -858.597097607 Ry :2S 003: 2S -108.076661720 Ry :2PP003: 2P* -96.557163492 Ry :2P 003: 2P -93.875395900 Ry :3S 003: 3S -12.950599385 Ry :3PP003: 3P* -9.080186710 Ry :3P 003: 3P -8.710190294 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446193379 Ry :2S 004: 2S -430.952372259 Ry :2PP004: 2P* -406.070316731 Ry :2P 004: 2P -378.049086795 Ry :3S 004: 3S -90.137220293 Ry :3PP004: 3P* -79.674778393 Ry :3P 004: 3P -74.261312552 Ry :3DD004: 3D* -55.838178146 Ry :3D 004: 3D -54.682881998 Ry :4S 004: 4S -16.849610435 Ry :4PP004: 4P* -13.046107848 Ry :4P 004: 4P -11.908624167 Ry :4DD004: 4D* -5.687328913 Ry :4D 004: 4D -5.494229932 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102135 0.000000 14798.376172 14804.478307 :RTO002: 2 6.100987 0.000000 14798.377303 14804.478290 :RTO003: 3 40.486259 0.000000 34820.811456 34861.297715 :RTO004: 4 272.523252 0.000000 320142.196072 320414.719324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115166 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00257 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112346 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002621 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002554 :DIS : CHARGE DISTANCE ( 0.0040427 for atom 1 spin 1) 0.0013486 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61291 DISTAN 0.667D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Bounds 0.100D+00 0.200D+00 0.416D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.098 RED 0.998 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.240D-02 :DIRP : |BROYD|= 0.485D-04 |PRATT|= 0.166D-02 ANGLE= 144.1 DEGREES :DIRB : |BROYD|= 0.902D-04 |PRATT|= 0.517D-02 ANGLE= 108.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112333 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.435 -66.435 0.229 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.229 0.000 -66.435 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.229000000 0.000000000 -66.435000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51364E+00 :EFG001: EFG = 0.89690 *10**21 V / m**2 V20 TOT/SRF= 0.77674 -0.02755 V22 TOT/SRF= -0.31540 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76386 0.00000 0.00000 -0.76386 0.00000 0.00000 0.00000 -0.13305 0.00000 0.00000 -0.13305 0.00000 0.00000 0.00000 0.89690 0.00000 0.00000 0.89690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70332 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99595 *10**21 V / m**2 V20 TOT/SRF= 0.86252 -0.02726 V22 TOT/SRF= -0.28556 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78354 0.00000 0.00000 -0.78354 0.00000 0.00000 0.00000 -0.21241 0.00000 0.00000 -0.21241 0.00000 0.00000 0.00000 0.99595 0.00000 0.00000 0.99595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57345 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45615 *10**21 V / m**2 V20 TOT/SRF= -0.21457 0.00133 V22 TOT/SRF= -0.33198 -0.00621 V22M TOT/SRF= 0.01388 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20810 0.01388 0.00000 -0.20839 0.00000 0.00000 0.01388 0.45586 0.00000 0.00000 0.45615 0.00000 0.00000 0.00000 -0.24776 0.00000 0.00000 -0.24776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0209 0.0000 -0.0209 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08631 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84239 *10**21 V / m**2 V20 TOT/SRF= 3.82639 0.02140 V22 TOT/SRF= -6.63321 -0.03680 V22M TOT/SRF= 0.00557 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84238 0.00557 0.00000 -8.84239 0.00000 0.00000 0.00557 4.42404 0.00000 0.00000 4.42405 0.00000 0.00000 0.00000 4.41834 0.00000 0.00000 4.41834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.671 -457.670 -0.378 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438220E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438220E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160193E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160193E-04 :DEN : DENSITY INTEGRALS = -24452.60415766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842873 -3.3835193 -3.3825549 -3.3819232 -3.3785219 :EIG00006: -3.3778672 -3.3767638 -3.3762814 -3.3733611 -3.3727758 :EIG00011: -3.3727664 -3.3722306 -2.0352766 -2.0351964 -2.0350850 :EIG00016: -2.0350595 -2.0350530 -2.0349792 -2.0349150 -2.0349128 :EIG00021: -2.0349021 -2.0348958 -2.0346794 -2.0346768 -2.0341875 :EIG00026: -2.0341784 -2.0341113 -2.0339752 -2.0339186 -2.0338761 :EIG00031: -2.0337971 -2.0337769 -1.4880279 -1.4784804 -0.4307945 :EIG00036: -0.4302423 -0.4252277 -0.3856826 -0.3800453 -0.3800416 :EIG00041: -0.3408007 -0.2407793 -0.2234344 -0.2035360 0.1555272 :EIG00046: 0.1718956 0.1821727 0.2745516 0.2864611 0.2877396 :EIG00051: 0.2959401 0.2993449 0.3255774 0.3388497 0.3548527 :EIG00056: 0.3550798 0.3705701 0.3713655 0.3836648 0.3881358 :EIG00061: 0.4291050 0.4317879 0.4340182 0.4406267 0.4527215 :EIG00066: 0.4546120 0.4721965 0.4733568 0.4921862 0.4931733 :EIG00071: 0.5143834 0.5360170 0.5456587 0.5885381 0.6942178 :EIG00076: 0.7003137 0.7012177 0.7542097 0.7671105 0.8233152 :EIG00081: 0.8283605 0.8541101 0.8793776 0.9344366 0.9346740 :EIG00086: 0.9373621 0.9406978 0.9519593 0.9728488 0.9808585 :EIG00091: 1.0276719 1.0998244 1.0999243 1.1029134 1.1055453 :EIG00096: 1.1244319 1.1338066 1.1540724 1.1548884 1.1566964 :EIG00101: 1.1601056 1.1624161 1.1624432 1.1745749 1.1781814 :EIG00106: 1.1811442 1.1892045 1.2084379 1.2086853 1.2381233 :EIG00111: 1.2607656 1.2729503 1.3131882 1.3779003 1.3779104 :EIG00116: 1.4453555 1.4468269 1.4825116 1.5007868 1.5062825 :EIG00121: 1.5100392 1.5310589 1.5427623 1.5611824 1.5614818 :EIG00126: 1.5636145 1.6007689 1.6143358 1.6343807 1.6400516 :EIG00131: 1.7241198 1.7312798 1.7608878 1.7964433 1.8694832 :EIG00136: 1.8804851 1.9240584 1.9358616 1.9374914 1.9983862 :EIG00141: 1.9985310 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386994 0.417415 2.00000000 :BAN00061: 61 0.399732 0.432141 2.00000000 :BAN00062: 62 0.413974 0.435197 2.00000000 :BAN00063: 63 0.416294 0.449059 2.00000000 :BAN00064: 64 0.417511 0.454297 2.00000000 :BAN00065: 65 0.425331 0.469616 2.00000000 :BAN00066: 66 0.426798 0.472275 2.00000000 :BAN00067: 67 0.436778 0.479704 2.00000000 :BAN00068: 68 0.437417 0.495782 1.93456595 :BAN00069: 69 0.478037 0.569957 0.06362988 :BAN00070: 70 0.483486 0.574797 0.00180417 :BAN00071: 71 0.508136 0.598926 0.00000000 :BAN00072: 72 0.514367 0.605128 0.00000000 :BAN00073: 73 0.535584 0.632117 0.00000000 :BAN00074: 74 0.545659 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694218 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2203 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03467 0.23968 0.79499 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2858 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54564 -0.71310 1.25874 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812537 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22728 2.79293 0.49060 -0.26333 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059571 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77881 -0.86566 4.39680 4.38202 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917411437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138240105 Ry :2S 001: 2S -59.078299193 Ry :2PP001: 2P* -50.879571341 Ry :2P 001: 2P -49.964430327 Ry :3S 001: 3S -5.842606039 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138154388 Ry :2S 002: 2S -59.078172614 Ry :2PP002: 2P* -50.879450789 Ry :2P 002: 2P -49.964309248 Ry :3S 002: 3S -5.842425428 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.229 391.229 0.596 0.000 :1S 003: 1S -858.597102857 Ry :2S 003: 2S -108.076666298 Ry :2PP003: 2P* -96.557168198 Ry :2P 003: 2P -93.875400589 Ry :3S 003: 3S -12.950602195 Ry :3PP003: 3P* -9.080189499 Ry :3P 003: 3P -8.710193047 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446194014 Ry :2S 004: 2S -430.952372641 Ry :2PP004: 2P* -406.070317165 Ry :2P 004: 2P -378.049087211 Ry :3S 004: 3S -90.137220231 Ry :3PP004: 3P* -79.674778354 Ry :3P 004: 3P -74.261312490 Ry :3DD004: 3D* -55.838178144 Ry :3D 004: 3D -54.682881989 Ry :4S 004: 4S -16.849609882 Ry :4PP004: 4P* -13.046107281 Ry :4P 004: 4P -11.908623578 Ry :4DD004: 4D* -5.687328284 Ry :4D 004: 4D -5.494229297 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102132 0.000000 14798.376171 14804.478303 :RTO002: 2 6.100990 0.000000 14798.377281 14804.478271 :RTO003: 3 40.486289 0.000000 34820.811514 34861.297804 :RTO004: 4 272.523234 0.000000 320142.196146 320414.719380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115192 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569928 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00256 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112333 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019141 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002642 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002531 :DIS : CHARGE DISTANCE ( 0.0040505 for atom 1 spin 1) 0.0013492 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61299 DISTAN 0.668D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Bounds 0.100D+00 0.200D+00 0.428D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.049 RED 1.001 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.234D-02 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.163D-02 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.329D-04 |PRATT|= 0.517D-02 ANGLE= 67.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277662 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112329 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290383 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.441 -66.441 0.218 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.218 0.000 -66.441 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.218000000 0.000000000 -66.441000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51364E+00 :EFG001: EFG = 0.89709 *10**21 V / m**2 V20 TOT/SRF= 0.77690 -0.02755 V22 TOT/SRF= -0.31534 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76388 0.00000 0.00000 -0.76388 0.00000 0.00000 0.00000 -0.13321 0.00000 0.00000 -0.13321 0.00000 0.00000 0.00000 0.89709 0.00000 0.00000 0.89709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70302 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99602 *10**21 V / m**2 V20 TOT/SRF= 0.86258 -0.02726 V22 TOT/SRF= -0.28560 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78361 0.00000 0.00000 -0.78361 0.00000 0.00000 0.00000 -0.21241 0.00000 0.00000 -0.21241 0.00000 0.00000 0.00000 0.99602 0.00000 0.00000 0.99602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57349 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45620 *10**21 V / m**2 V20 TOT/SRF= -0.21460 0.00133 V22 TOT/SRF= -0.33201 -0.00621 V22M TOT/SRF= 0.01385 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20811 0.01385 0.00000 -0.20840 0.00000 0.00000 0.01385 0.45591 0.00000 0.00000 0.45620 0.00000 0.00000 0.00000 -0.24780 0.00000 0.00000 -0.24780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0208 0.0000 -0.0208 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08637 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84239 *10**21 V / m**2 V20 TOT/SRF= 3.82643 0.02140 V22 TOT/SRF= -6.63320 -0.03680 V22M TOT/SRF= 0.00558 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84239 0.00558 0.00000 -8.84239 0.00000 0.00000 0.00558 4.42401 0.00000 0.00000 4.42402 0.00000 0.00000 0.00000 4.41838 0.00000 0.00000 4.41838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.663 -457.663 -0.374 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438216E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160205E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160205E-04 :DEN : DENSITY INTEGRALS = -24452.60425650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842866 -3.3835183 -3.3825542 -3.3819226 -3.3785212 :EIG00006: -3.3778661 -3.3767631 -3.3762807 -3.3733607 -3.3727753 :EIG00011: -3.3727662 -3.3722304 -2.0352764 -2.0351962 -2.0350848 :EIG00016: -2.0350593 -2.0350528 -2.0349790 -2.0349148 -2.0349126 :EIG00021: -2.0349018 -2.0348956 -2.0346792 -2.0346766 -2.0341873 :EIG00026: -2.0341782 -2.0341111 -2.0339750 -2.0339184 -2.0338759 :EIG00031: -2.0337969 -2.0337767 -1.4880279 -1.4784804 -0.4307945 :EIG00036: -0.4302422 -0.4252277 -0.3856826 -0.3800452 -0.3800415 :EIG00041: -0.3408006 -0.2407791 -0.2234343 -0.2035359 0.1555274 :EIG00046: 0.1718957 0.1821729 0.2745520 0.2864614 0.2877398 :EIG00051: 0.2959403 0.2993451 0.3255781 0.3388500 0.3548529 :EIG00056: 0.3550800 0.3705704 0.3713659 0.3836652 0.3881361 :EIG00061: 0.4291053 0.4317880 0.4340185 0.4406272 0.4527220 :EIG00066: 0.4546124 0.4721972 0.4733572 0.4921865 0.4931736 :EIG00071: 0.5143842 0.5360175 0.5456593 0.5885381 0.6942180 :EIG00076: 0.7003139 0.7012179 0.7542098 0.7671106 0.8233152 :EIG00081: 0.8283606 0.8541102 0.8793779 0.9344366 0.9346741 :EIG00086: 0.9373622 0.9406979 0.9519593 0.9728488 0.9808587 :EIG00091: 1.0276719 1.0998245 1.0999243 1.1029135 1.1055454 :EIG00096: 1.1244320 1.1338066 1.1540725 1.1548885 1.1566965 :EIG00101: 1.1601056 1.1624161 1.1624433 1.1745749 1.1781815 :EIG00106: 1.1811443 1.1892046 1.2084380 1.2086854 1.2381234 :EIG00111: 1.2607657 1.2729504 1.3131882 1.3779004 1.3779106 :EIG00116: 1.4453557 1.4468270 1.4825117 1.5007869 1.5062826 :EIG00121: 1.5100393 1.5310590 1.5427624 1.5611825 1.5614819 :EIG00126: 1.5636147 1.6007690 1.6143360 1.6343808 1.6400517 :EIG00131: 1.7241198 1.7312799 1.7608879 1.7964434 1.8694833 :EIG00136: 1.8804852 1.9240586 1.9358616 1.9374915 1.9983863 :EIG00141: 1.9985311 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386995 0.417415 2.00000000 :BAN00061: 61 0.399732 0.432141 2.00000000 :BAN00062: 62 0.413973 0.435197 2.00000000 :BAN00063: 63 0.416294 0.449060 2.00000000 :BAN00064: 64 0.417512 0.454297 2.00000000 :BAN00065: 65 0.425331 0.469616 2.00000000 :BAN00066: 66 0.426799 0.472276 2.00000000 :BAN00067: 67 0.436778 0.479705 2.00000000 :BAN00068: 68 0.437417 0.495783 1.93456683 :BAN00069: 69 0.478037 0.569957 0.06362894 :BAN00070: 70 0.483486 0.574797 0.00180424 :BAN00071: 71 0.508136 0.598926 0.00000000 :BAN00072: 72 0.514367 0.605128 0.00000000 :BAN00073: 73 0.535584 0.632117 0.00000000 :BAN00074: 74 0.545659 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694218 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2203 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03464 0.23987 0.79477 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2857 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54559 -0.71309 1.25868 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812538 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22729 2.79290 0.49059 -0.26331 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059572 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77882 -0.86564 4.39681 4.38200 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917369553 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138239900 Ry :2S 001: 2S -59.078298950 Ry :2PP001: 2P* -50.879571107 Ry :2P 001: 2P -49.964430092 Ry :3S 001: 3S -5.842605844 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138153053 Ry :2S 002: 2S -59.078171258 Ry :2PP002: 2P* -50.879449435 Ry :2P 002: 2P -49.964307893 Ry :3S 002: 3S -5.842424316 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.225 391.224 0.594 0.000 :1S 003: 1S -858.597102521 Ry :2S 003: 2S -108.076665987 Ry :2PP003: 2P* -96.557167883 Ry :2P 003: 2P -93.875400274 Ry :3S 003: 3S -12.950601969 Ry :3PP003: 3P* -9.080189276 Ry :3P 003: 3P -8.710192825 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446194192 Ry :2S 004: 2S -430.952372759 Ry :2PP004: 2P* -406.070317298 Ry :2P 004: 2P -378.049087340 Ry :3S 004: 3S -90.137220209 Ry :3PP004: 3P* -79.674778339 Ry :3P 004: 3P -74.261312468 Ry :3DD004: 3D* -55.838178141 Ry :3D 004: 3D -54.682881984 Ry :4S 004: 4S -16.849609770 Ry :4PP004: 4P* -13.046107168 Ry :4P 004: 4P -11.908623463 Ry :4DD004: 4D* -5.687328170 Ry :4D 004: 4D -5.494229182 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102134 0.000000 14798.376168 14804.478302 :RTO002: 2 6.100987 0.000000 14798.377275 14804.478262 :RTO003: 3 40.486288 0.000000 34820.811511 34861.297800 :RTO004: 4 272.523233 0.000000 320142.196162 320414.719396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115199 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00256 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277662 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112329 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002656 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002538 :DIS : CHARGE DISTANCE ( 0.0040550 for atom 1 spin 1) 0.0013484 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61296 DISTAN 0.667D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 1.000 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.618D-03 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.166D-02 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.505D-04 |PRATT|= 0.518D-02 ANGLE= 91.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535881 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112321 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.439 -66.439 0.220 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.220 0.000 -66.439 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.220000000 0.000000000 -66.439000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51364E+00 :EFG001: EFG = 0.89740 *10**21 V / m**2 V20 TOT/SRF= 0.77717 -0.02755 V22 TOT/SRF= -0.31517 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76387 0.00000 0.00000 -0.76387 0.00000 0.00000 0.00000 -0.13353 0.00000 0.00000 -0.13353 0.00000 0.00000 0.00000 0.89740 0.00000 0.00000 0.89740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70241 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99635 *10**21 V / m**2 V20 TOT/SRF= 0.86286 -0.02726 V22 TOT/SRF= -0.28575 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78392 0.00000 0.00000 -0.78392 0.00000 0.00000 0.00000 -0.21243 0.00000 0.00000 -0.21243 0.00000 0.00000 0.00000 0.99635 0.00000 0.00000 0.99635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57359 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45621 *10**21 V / m**2 V20 TOT/SRF= -0.21458 0.00134 V22 TOT/SRF= -0.33203 -0.00621 V22M TOT/SRF= 0.01385 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20814 0.01385 0.00000 -0.20843 0.00000 0.00000 0.01385 0.45592 0.00000 0.00000 0.45621 0.00000 0.00000 0.00000 -0.24778 0.00000 0.00000 -0.24778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0208 0.0000 -0.0208 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08626 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84243 *10**21 V / m**2 V20 TOT/SRF= 3.82644 0.02140 V22 TOT/SRF= -6.63324 -0.03680 V22M TOT/SRF= 0.00558 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84243 0.00558 0.00000 -8.84243 0.00000 0.00000 0.00558 4.42404 0.00000 0.00000 4.42404 0.00000 0.00000 0.00000 4.41839 0.00000 0.00000 4.41839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.641 -457.640 -0.364 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753395E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438223E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438223E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160231E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160231E-04 :DEN : DENSITY INTEGRALS = -24452.60449869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842853 -3.3835183 -3.3825538 -3.3819221 -3.3785198 :EIG00006: -3.3778663 -3.3767626 -3.3762802 -3.3733617 -3.3727764 :EIG00011: -3.3727668 -3.3722310 -2.0352744 -2.0351942 -2.0350828 :EIG00016: -2.0350574 -2.0350508 -2.0349771 -2.0349129 -2.0349107 :EIG00021: -2.0348999 -2.0348936 -2.0346773 -2.0346747 -2.0341854 :EIG00026: -2.0341763 -2.0341091 -2.0339731 -2.0339165 -2.0338739 :EIG00031: -2.0337949 -2.0337747 -1.4880276 -1.4784801 -0.4307943 :EIG00036: -0.4302419 -0.4252274 -0.3856825 -0.3800450 -0.3800412 :EIG00041: -0.3407997 -0.2407782 -0.2234334 -0.2035350 0.1555281 :EIG00046: 0.1718963 0.1821736 0.2745528 0.2864617 0.2877400 :EIG00051: 0.2959410 0.2993457 0.3255789 0.3388508 0.3548534 :EIG00056: 0.3550806 0.3705705 0.3713661 0.3836651 0.3881363 :EIG00061: 0.4291051 0.4317889 0.4340181 0.4406279 0.4527220 :EIG00066: 0.4546123 0.4721980 0.4733579 0.4921867 0.4931737 :EIG00071: 0.5143849 0.5360177 0.5456598 0.5885384 0.6942187 :EIG00076: 0.7003143 0.7012182 0.7542104 0.7671109 0.8233156 :EIG00081: 0.8283611 0.8541105 0.8793786 0.9344371 0.9346744 :EIG00086: 0.9373627 0.9406984 0.9519596 0.9728492 0.9808591 :EIG00091: 1.0276723 1.0998248 1.0999246 1.1029137 1.1055456 :EIG00096: 1.1244323 1.1338069 1.1540728 1.1548888 1.1566967 :EIG00101: 1.1601058 1.1624165 1.1624436 1.1745752 1.1781816 :EIG00106: 1.1811445 1.1892049 1.2084387 1.2086859 1.2381238 :EIG00111: 1.2607662 1.2729511 1.3131888 1.3779010 1.3779111 :EIG00116: 1.4453563 1.4468277 1.4825123 1.5007873 1.5062832 :EIG00121: 1.5100401 1.5310595 1.5427629 1.5611830 1.5614823 :EIG00126: 1.5636154 1.6007695 1.6143364 1.6343814 1.6400526 :EIG00131: 1.7241203 1.7312803 1.7608883 1.7964441 1.8694837 :EIG00136: 1.8804858 1.9240592 1.9358622 1.9374920 1.9983868 :EIG00141: 1.9985315 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386995 0.417415 2.00000000 :BAN00061: 61 0.399733 0.432141 2.00000000 :BAN00062: 62 0.413974 0.435197 2.00000000 :BAN00063: 63 0.416294 0.449060 2.00000000 :BAN00064: 64 0.417512 0.454297 2.00000000 :BAN00065: 65 0.425331 0.469617 2.00000000 :BAN00066: 66 0.426798 0.472277 2.00000000 :BAN00067: 67 0.436778 0.479705 2.00000000 :BAN00068: 68 0.437417 0.495783 1.93456910 :BAN00069: 69 0.478038 0.569958 0.06362691 :BAN00070: 70 0.483487 0.574797 0.00180399 :BAN00071: 71 0.508137 0.598926 0.00000000 :BAN00072: 72 0.514368 0.605129 0.00000000 :BAN00073: 73 0.535585 0.632117 0.00000000 :BAN00074: 74 0.545660 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694219 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2202 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03455 0.24026 0.79430 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2858 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54541 -0.71293 1.25834 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812536 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22726 2.79297 0.49061 -0.26334 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059572 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77881 -0.86565 4.39683 4.38198 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917259337 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138237996 Ry :2S 001: 2S -59.078297244 Ry :2PP001: 2P* -50.879569366 Ry :2P 001: 2P -49.964428354 Ry :3S 001: 3S -5.842604816 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138155619 Ry :2S 002: 2S -59.078173382 Ry :2PP002: 2P* -50.879451636 Ry :2P 002: 2P -49.964310088 Ry :3S 002: 3S -5.842425216 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.212 391.211 0.589 0.000 :1S 003: 1S -858.597099252 Ry :2S 003: 2S -108.076663006 Ry :2PP003: 2P* -96.557164844 Ry :2P 003: 2P -93.875397243 Ry :3S 003: 3S -12.950599935 Ry :3PP003: 3P* -9.080187255 Ry :3P 003: 3P -8.710190825 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446195708 Ry :2S 004: 2S -430.952373970 Ry :2PP004: 2P* -406.070318580 Ry :2P 004: 2P -378.049088598 Ry :3S 004: 3S -90.137220782 Ry :3PP004: 3P* -79.674778943 Ry :3P 004: 3P -74.261313042 Ry :3DD004: 3D* -55.838178803 Ry :3D 004: 3D -54.682882634 Ry :4S 004: 4S -16.849609800 Ry :4PP004: 4P* -13.046107185 Ry :4P 004: 4P -11.908623460 Ry :4DD004: 4D* -5.687328134 Ry :4D 004: 4D -5.494229141 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102135 0.000000 14798.376153 14804.478289 :RTO002: 2 6.100987 0.000000 14798.377303 14804.478290 :RTO003: 3 40.486273 0.000000 34820.811480 34861.297754 :RTO004: 4 272.523238 0.000000 320142.196252 320414.719490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134761 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115178 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00257 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535881 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112321 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002655 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002550 :DIS : CHARGE DISTANCE ( 0.0040431 for atom 1 spin 1) 0.0013503 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61295 DISTAN 0.668D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.102 RED 1.000 PRED 0.001 NEXT 0.000 :INFO : DMIXM and Projections 0.100D+00 0.311D-03 :DIRP : |BROYD|= 0.549D-05 |PRATT|= 0.166D-02 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.898D-05 |PRATT|= 0.518D-02 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112319 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.429 -66.429 0.225 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.225 0.000 -66.429 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.225000000 0.000000000 -66.429000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51364E+00 :EFG001: EFG = 0.89743 *10**21 V / m**2 V20 TOT/SRF= 0.77720 -0.02755 V22 TOT/SRF= -0.31516 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76387 0.00000 0.00000 -0.76387 0.00000 0.00000 0.00000 -0.13356 0.00000 0.00000 -0.13356 0.00000 0.00000 0.00000 0.89743 0.00000 0.00000 0.89743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70235 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99632 *10**21 V / m**2 V20 TOT/SRF= 0.86284 -0.02726 V22 TOT/SRF= -0.28575 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78391 0.00000 0.00000 -0.78391 0.00000 0.00000 0.00000 -0.21241 0.00000 0.00000 -0.21241 0.00000 0.00000 0.00000 0.99632 0.00000 0.00000 0.99632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57362 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45621 *10**21 V / m**2 V20 TOT/SRF= -0.21458 0.00134 V22 TOT/SRF= -0.33203 -0.00621 V22M TOT/SRF= 0.01385 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20814 0.01385 0.00000 -0.20843 0.00000 0.00000 0.01385 0.45592 0.00000 0.00000 0.45621 0.00000 0.00000 0.00000 -0.24778 0.00000 0.00000 -0.24778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0208 0.0000 -0.0208 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08625 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84243 *10**21 V / m**2 V20 TOT/SRF= 3.82644 0.02140 V22 TOT/SRF= -6.63323 -0.03680 V22M TOT/SRF= 0.00558 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84242 0.00558 0.00000 -8.84243 0.00000 0.00000 0.00558 4.42403 0.00000 0.00000 4.42404 0.00000 0.00000 0.00000 4.41839 0.00000 0.00000 4.41839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.643 -457.642 -0.366 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744670E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753393E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438221E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438221E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160231E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160231E-04 :DEN : DENSITY INTEGRALS = -24452.60445074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842852 -3.3835183 -3.3825538 -3.3819221 -3.3785197 :EIG00006: -3.3778663 -3.3767626 -3.3762802 -3.3733617 -3.3727763 :EIG00011: -3.3727668 -3.3722310 -2.0352750 -2.0351947 -2.0350833 :EIG00016: -2.0350579 -2.0350513 -2.0349776 -2.0349134 -2.0349112 :EIG00021: -2.0349004 -2.0348941 -2.0346778 -2.0346752 -2.0341859 :EIG00026: -2.0341768 -2.0341096 -2.0339736 -2.0339170 -2.0338744 :EIG00031: -2.0337954 -2.0337752 -1.4880274 -1.4784799 -0.4307941 :EIG00036: -0.4302417 -0.4252273 -0.3856823 -0.3800448 -0.3800410 :EIG00041: -0.3407999 -0.2407784 -0.2234336 -0.2035352 0.1555279 :EIG00046: 0.1718962 0.1821734 0.2745527 0.2864617 0.2877399 :EIG00051: 0.2959409 0.2993455 0.3255788 0.3388506 0.3548533 :EIG00056: 0.3550804 0.3705704 0.3713660 0.3836650 0.3881363 :EIG00061: 0.4291051 0.4317887 0.4340181 0.4406279 0.4527220 :EIG00066: 0.4546122 0.4721980 0.4733578 0.4921866 0.4931737 :EIG00071: 0.5143849 0.5360177 0.5456597 0.5885385 0.6942186 :EIG00076: 0.7003142 0.7012181 0.7542103 0.7671109 0.8233156 :EIG00081: 0.8283611 0.8541104 0.8793785 0.9344372 0.9346745 :EIG00086: 0.9373628 0.9406984 0.9519598 0.9728492 0.9808591 :EIG00091: 1.0276725 1.0998250 1.0999248 1.1029139 1.1055455 :EIG00096: 1.1244325 1.1338071 1.1540731 1.1548890 1.1566970 :EIG00101: 1.1601061 1.1624167 1.1624438 1.1745753 1.1781819 :EIG00106: 1.1811448 1.1892051 1.2084386 1.2086858 1.2381240 :EIG00111: 1.2607662 1.2729510 1.3131888 1.3779011 1.3779112 :EIG00116: 1.4453562 1.4468276 1.4825122 1.5007872 1.5062832 :EIG00121: 1.5100400 1.5310594 1.5427628 1.5611830 1.5614823 :EIG00126: 1.5636153 1.6007693 1.6143364 1.6343813 1.6400524 :EIG00131: 1.7241202 1.7312803 1.7608882 1.7964440 1.8694836 :EIG00136: 1.8804857 1.9240592 1.9358621 1.9374920 1.9983868 :EIG00141: 1.9985314 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386995 0.417415 2.00000000 :BAN00061: 61 0.399732 0.432141 2.00000000 :BAN00062: 62 0.413974 0.435197 2.00000000 :BAN00063: 63 0.416294 0.449060 2.00000000 :BAN00064: 64 0.417512 0.454297 2.00000000 :BAN00065: 65 0.425331 0.469617 2.00000000 :BAN00066: 66 0.426798 0.472277 2.00000000 :BAN00067: 67 0.436778 0.479705 2.00000000 :BAN00068: 68 0.437417 0.495783 1.93456908 :BAN00069: 69 0.478038 0.569958 0.06362690 :BAN00070: 70 0.483487 0.574797 0.00180402 :BAN00071: 71 0.508137 0.598926 0.00000000 :BAN00072: 72 0.514368 0.605129 0.00000000 :BAN00073: 73 0.535584 0.632117 0.00000000 :BAN00074: 74 0.545659 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694219 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2202 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03455 0.24030 0.79426 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2858 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54541 -0.71295 1.25835 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812537 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22726 2.79297 0.49061 -0.26334 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059571 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77881 -0.86565 4.39683 4.38197 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.917281913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138237866 Ry :2S 001: 2S -59.078297150 Ry :2PP001: 2P* -50.879569267 Ry :2P 001: 2P -49.964428256 Ry :3S 001: 3S -5.842604808 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138155410 Ry :2S 002: 2S -59.078173207 Ry :2PP002: 2P* -50.879451455 Ry :2P 002: 2P -49.964309907 Ry :3S 002: 3S -5.842425197 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.213 391.212 0.591 0.000 :1S 003: 1S -858.597100238 Ry :2S 003: 2S -108.076663875 Ry :2PP003: 2P* -96.557165736 Ry :2P 003: 2P -93.875398132 Ry :3S 003: 3S -12.950600479 Ry :3PP003: 3P* -9.080187796 Ry :3P 003: 3P -8.710191360 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446195633 Ry :2S 004: 2S -430.952373838 Ry :2PP004: 2P* -406.070318461 Ry :2P 004: 2P -378.049088474 Ry :3S 004: 3S -90.137220541 Ry :3PP004: 3P* -79.674778708 Ry :3P 004: 3P -74.261312802 Ry :3DD004: 3D* -55.838178577 Ry :3D 004: 3D -54.682882406 Ry :4S 004: 4S -16.849609480 Ry :4PP004: 4P* -13.046106865 Ry :4P 004: 4P -11.908623137 Ry :4DD004: 4D* -5.687327811 Ry :4D 004: 4D -5.494228817 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102136 0.000000 14798.376151 14804.478286 :RTO002: 2 6.100988 0.000000 14798.377300 14804.478288 :RTO003: 3 40.486279 0.000000 34820.811491 34861.297769 :RTO004: 4 272.523224 0.000000 320142.196267 320414.719490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115184 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00257 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112319 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002660 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002543 :DIS : CHARGE DISTANCE ( 0.0040425 for atom 1 spin 1) 0.0013502 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61294 DISTAN 0.668D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.116 RED 1.000 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.100D+00 0.404D-03 :DIRP : |BROYD|= 0.221D-04 |PRATT|= 0.167D-02 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.320D-04 |PRATT|= 0.518D-02 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4277717 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112327 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.430 -66.430 0.225 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.225 0.000 -66.430 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.225000000 0.000000000 -66.430000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51364E+00 :EFG001: EFG = 0.89758 *10**21 V / m**2 V20 TOT/SRF= 0.77733 -0.02755 V22 TOT/SRF= -0.31511 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76390 0.00000 0.00000 -0.76390 0.00000 0.00000 0.00000 -0.13368 0.00000 0.00000 -0.13368 0.00000 0.00000 0.00000 0.89758 0.00000 0.00000 0.89758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70214 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99616 *10**21 V / m**2 V20 TOT/SRF= 0.86270 -0.02726 V22 TOT/SRF= -0.28574 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78382 0.00000 0.00000 -0.78382 0.00000 0.00000 0.00000 -0.21234 0.00000 0.00000 -0.21234 0.00000 0.00000 0.00000 0.99616 0.00000 0.00000 0.99616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57369 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45624 *10**21 V / m**2 V20 TOT/SRF= -0.21459 0.00134 V22 TOT/SRF= -0.33206 -0.00621 V22M TOT/SRF= 0.01383 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20817 0.01383 0.00000 -0.20845 0.00000 0.00000 0.01383 0.45595 0.00000 0.00000 0.45624 0.00000 0.00000 0.00000 -0.24778 0.00000 0.00000 -0.24778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0208 0.0000 -0.0208 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08621 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84240 *10**21 V / m**2 V20 TOT/SRF= 3.82645 0.02140 V22 TOT/SRF= -6.63319 -0.03680 V22M TOT/SRF= 0.00561 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84240 0.00561 0.00000 -8.84240 0.00000 0.00000 0.00561 4.42399 0.00000 0.00000 4.42399 0.00000 0.00000 0.00000 4.41841 0.00000 0.00000 4.41841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.641 -457.641 -0.369 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744668E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438212E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160225E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160225E-04 :DEN : DENSITY INTEGRALS = -24452.60440140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35756 -0.35756 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13593 -0.35756 -0.77837 v5,v5c,v5x -1.13593 -0.35756 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60396 -0.80974 v5,v5c,v5x -1.41369 -0.60396 -0.80974 :VZERX:v0,v0c,v0x -0.46419 0.19275 -0.65694 v5,v5c,v5x -0.46419 0.19275 -0.65694 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842846 -3.3835182 -3.3825536 -3.3819219 -3.3785191 :EIG00006: -3.3778663 -3.3767625 -3.3762801 -3.3733613 -3.3727760 :EIG00011: -3.3727666 -3.3722308 -2.0352753 -2.0351951 -2.0350837 :EIG00016: -2.0350582 -2.0350517 -2.0349780 -2.0349138 -2.0349115 :EIG00021: -2.0349008 -2.0348945 -2.0346782 -2.0346756 -2.0341863 :EIG00026: -2.0341772 -2.0341100 -2.0339740 -2.0339173 -2.0338748 :EIG00031: -2.0337958 -2.0337756 -1.4880274 -1.4784799 -0.4307942 :EIG00036: -0.4302417 -0.4252275 -0.3856824 -0.3800449 -0.3800410 :EIG00041: -0.3408002 -0.2407787 -0.2234339 -0.2035355 0.1555277 :EIG00046: 0.1718960 0.1821731 0.2745526 0.2864616 0.2877398 :EIG00051: 0.2959407 0.2993453 0.3255789 0.3388505 0.3548531 :EIG00056: 0.3550803 0.3705704 0.3713662 0.3836651 0.3881363 :EIG00061: 0.4291051 0.4317884 0.4340182 0.4406279 0.4527222 :EIG00066: 0.4546123 0.4721982 0.4733578 0.4921866 0.4931736 :EIG00071: 0.5143851 0.5360178 0.5456600 0.5885382 0.6942184 :EIG00076: 0.7003141 0.7012179 0.7542100 0.7671107 0.8233154 :EIG00081: 0.8283609 0.8541102 0.8793783 0.9344370 0.9346742 :EIG00086: 0.9373625 0.9406982 0.9519596 0.9728490 0.9808589 :EIG00091: 1.0276723 1.0998250 1.0999247 1.1029138 1.1055452 :EIG00096: 1.1244324 1.1338070 1.1540731 1.1548889 1.1566969 :EIG00101: 1.1601060 1.1624166 1.1624437 1.1745751 1.1781819 :EIG00106: 1.1811448 1.1892051 1.2084384 1.2086855 1.2381239 :EIG00111: 1.2607659 1.2729507 1.3131886 1.3779009 1.3779110 :EIG00116: 1.4453560 1.4468273 1.4825119 1.5007869 1.5062829 :EIG00121: 1.5100398 1.5310591 1.5427625 1.5611829 1.5614821 :EIG00126: 1.5636150 1.6007690 1.6143362 1.6343810 1.6400520 :EIG00131: 1.7241199 1.7312800 1.7608880 1.7964437 1.8694832 :EIG00136: 1.8804854 1.9240590 1.9358618 1.9374917 1.9983865 :EIG00141: 1.9985311 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386995 0.417415 2.00000000 :BAN00061: 61 0.399733 0.432141 2.00000000 :BAN00062: 62 0.413974 0.435197 2.00000000 :BAN00063: 63 0.416295 0.449060 2.00000000 :BAN00064: 64 0.417512 0.454297 2.00000000 :BAN00065: 65 0.425331 0.469617 2.00000000 :BAN00066: 66 0.426799 0.472277 2.00000000 :BAN00067: 67 0.436778 0.479705 2.00000000 :BAN00068: 68 0.437417 0.495783 1.93456903 :BAN00069: 69 0.478038 0.569958 0.06362685 :BAN00070: 70 0.483487 0.574797 0.00180412 :BAN00071: 71 0.508137 0.598926 0.00000000 :BAN00072: 72 0.514368 0.605128 0.00000000 :BAN00073: 73 0.535585 0.632117 0.00000000 :BAN00074: 74 0.545660 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694218 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2960 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0338 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3686 0.2883 5.2202 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03455 0.24045 0.79411 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2858 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54547 -0.71301 1.25848 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812537 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22726 2.79298 0.49061 -0.26335 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059571 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77880 -0.86565 4.39684 4.38196 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999981 :SUM : SUM OF EIGENVALUES = -157.917303766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138237261 Ry :2S 001: 2S -59.078296600 Ry :2PP001: 2P* -50.879568713 Ry :2P 001: 2P -49.964427702 Ry :3S 001: 3S -5.842604457 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138155081 Ry :2S 002: 2S -59.078172858 Ry :2PP002: 2P* -50.879451109 Ry :2P 002: 2P -49.964309561 Ry :3S 002: 3S -5.842424962 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.211 391.211 0.592 0.000 :1S 003: 1S -858.597100956 Ry :2S 003: 2S -108.076664519 Ry :2PP003: 2P* -96.557166397 Ry :2P 003: 2P -93.875398791 Ry :3S 003: 3S -12.950600853 Ry :3PP003: 3P* -9.080188169 Ry :3P 003: 3P -8.710191729 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446196223 Ry :2S 004: 2S -430.952374288 Ry :2PP004: 2P* -406.070318942 Ry :2P 004: 2P -378.049088944 Ry :3S 004: 3S -90.137220716 Ry :3PP004: 3P* -79.674778896 Ry :3P 004: 3P -74.261312978 Ry :3DD004: 3D* -55.838178789 Ry :3D 004: 3D -54.682882614 Ry :4S 004: 4S -16.849609444 Ry :4PP004: 4P* -13.046106826 Ry :4P 004: 4P -11.908623091 Ry :4DD004: 4D* -5.687327759 Ry :4D 004: 4D -5.494228763 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102135 0.000000 14798.376144 14804.478279 :RTO002: 2 6.100988 0.000000 14798.377296 14804.478284 :RTO003: 3 40.486278 0.000000 34820.811498 34861.297776 :RTO004: 4 272.523211 0.000000 320142.196303 320414.719514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4134828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115192 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00255 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4277717 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112327 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002659 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002536 :DIS : CHARGE DISTANCE ( 0.0040356 for atom 1 spin 1) 0.0013477 :BIG check (qbig,qrms,qtot) 0.135D-02 0.142D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61290 DISTAN 0.666D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.306D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Bounds 0.100D+00 0.200D+00 0.369D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.055 RED 0.998 PRED 0.000 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.271D-02 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.164D-02 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.517D-02 ANGLE= 54.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4276914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112409 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566873 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96290989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.430 -66.430 0.223 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.223 0.000 -66.430 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.223000000 0.000000000 -66.430000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.89920 *10**21 V / m**2 V20 TOT/SRF= 0.77873 -0.02754 V22 TOT/SRF= -0.31475 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76434 0.00000 0.00000 -0.76434 0.00000 0.00000 0.00000 -0.13485 0.00000 0.00000 -0.13485 0.00000 0.00000 0.00000 0.89920 0.00000 0.00000 0.89920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70006 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.99457 *10**21 V / m**2 V20 TOT/SRF= 0.86132 -0.02726 V22 TOT/SRF= -0.28546 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78274 0.00000 0.00000 -0.78274 0.00000 0.00000 0.00000 -0.21183 0.00000 0.00000 -0.21183 0.00000 0.00000 0.00000 0.99457 0.00000 0.00000 0.99457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57403 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29461E+00 :EFG003: EFG = 0.45649 *10**21 V / m**2 V20 TOT/SRF= -0.21467 0.00134 V22 TOT/SRF= -0.33227 -0.00621 V22M TOT/SRF= 0.01366 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20833 0.01366 0.00000 -0.20861 0.00000 0.00000 0.01366 0.45621 0.00000 0.00000 0.45649 0.00000 0.00000 0.00000 -0.24788 0.00000 0.00000 -0.24788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0205 0.0000 -0.0205 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.08604 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17411E+00 :EFG004: EFG = -8.84215 *10**21 V / m**2 V20 TOT/SRF= 3.82663 0.02140 V22 TOT/SRF= -6.63284 -0.03680 V22M TOT/SRF= 0.00585 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84215 0.00585 0.00000 -8.84215 0.00000 0.00000 0.00585 4.42353 0.00000 0.00000 4.42353 0.00000 0.00000 0.00000 4.41862 0.00000 0.00000 4.41862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.620 -457.620 -0.367 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438123E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438123E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160187E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2160187E-04 :DEN : DENSITY INTEGRALS = -24452.60424301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35755 -0.35755 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60395 -0.60395 :VZERO:v0,v0c,v0x -1.13592 -0.35755 -0.77837 v5,v5c,v5x -1.13592 -0.35755 -0.77837 :VZERY:v0,v0c,v0x -1.41369 -0.60395 -0.80974 v5,v5c,v5x -1.41369 -0.60395 -0.80974 :VZERX:v0,v0c,v0x -0.46418 0.19275 -0.65693 v5,v5c,v5x -0.46418 0.19275 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842802 -3.3835179 -3.3825528 -3.3819211 -3.3785143 :EIG00006: -3.3778663 -3.3767618 -3.3762794 -3.3733591 -3.3727737 :EIG00011: -3.3727658 -3.3722301 -2.0352752 -2.0351948 -2.0350835 :EIG00016: -2.0350581 -2.0350516 -2.0349779 -2.0349137 -2.0349113 :EIG00021: -2.0349005 -2.0348943 -2.0346781 -2.0346755 -2.0341863 :EIG00026: -2.0341771 -2.0341099 -2.0339739 -2.0339171 -2.0338746 :EIG00031: -2.0337955 -2.0337754 -1.4880289 -1.4784814 -0.4307961 :EIG00036: -0.4302433 -0.4252297 -0.3856846 -0.3800467 -0.3800424 :EIG00041: -0.3408020 -0.2407803 -0.2234354 -0.2035370 0.1555262 :EIG00046: 0.1718944 0.1821714 0.2745520 0.2864615 0.2877390 :EIG00051: 0.2959389 0.2993435 0.3255795 0.3388496 0.3548521 :EIG00056: 0.3550792 0.3705695 0.3713672 0.3836650 0.3881364 :EIG00061: 0.4291051 0.4317866 0.4340188 0.4406280 0.4527234 :EIG00066: 0.4546127 0.4721992 0.4733573 0.4921865 0.4931732 :EIG00071: 0.5143864 0.5360179 0.5456615 0.5885357 0.6942170 :EIG00076: 0.7003133 0.7012169 0.7542076 0.7671088 0.8233132 :EIG00081: 0.8283592 0.8541086 0.8793769 0.9344350 0.9346717 :EIG00086: 0.9373604 0.9406960 0.9519575 0.9728467 0.9808572 :EIG00091: 1.0276701 1.0998234 1.0999230 1.1029118 1.1055430 :EIG00096: 1.1244308 1.1338053 1.1540716 1.1548874 1.1566952 :EIG00101: 1.1601042 1.1624149 1.1624420 1.1745729 1.1781800 :EIG00106: 1.1811433 1.1892036 1.2084366 1.2086833 1.2381222 :EIG00111: 1.2607638 1.2729489 1.3131865 1.3778990 1.3779091 :EIG00116: 1.4453541 1.4468254 1.4825095 1.5007847 1.5062805 :EIG00121: 1.5100379 1.5310572 1.5427602 1.5611809 1.5614799 :EIG00126: 1.5636133 1.6007669 1.6143341 1.6343793 1.6400496 :EIG00131: 1.7241174 1.7312777 1.7608859 1.7964414 1.8694805 :EIG00136: 1.8804829 1.9240570 1.9358590 1.9374892 1.9983840 :EIG00141: 1.9985284 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386995 0.417415 2.00000000 :BAN00061: 61 0.399733 0.432142 2.00000000 :BAN00062: 62 0.413972 0.435197 2.00000000 :BAN00063: 63 0.416295 0.449060 2.00000000 :BAN00064: 64 0.417510 0.454298 2.00000000 :BAN00065: 65 0.425331 0.469618 2.00000000 :BAN00066: 66 0.426799 0.472278 2.00000000 :BAN00067: 67 0.436779 0.479706 2.00000000 :BAN00068: 68 0.437416 0.495782 1.93456834 :BAN00069: 69 0.478038 0.569957 0.06362663 :BAN00070: 70 0.483486 0.574796 0.00180502 :BAN00071: 71 0.508136 0.598925 0.00000000 :BAN00072: 72 0.514370 0.605127 0.00000000 :BAN00073: 73 0.535586 0.632116 0.00000000 :BAN00074: 74 0.545660 0.634443 0.00000000 :BAN00075: 75 0.585170 0.694217 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.157058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.2959 0.0264 2.1515 2.1557 2.1235 1.1340 1.0605 1.0337 1.0968 0.9709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3687 0.2883 5.2202 0.4255 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.03422 0.24187 0.79236 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.950101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4266 7.0977 0.0264 2.1551 2.1504 2.1210 1.4496 1.2858 1.5200 1.3999 1.4424 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3393 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3646 0.2893 7.0220 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.54613 -0.71349 1.25962 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812541 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587810.0172 0.0103 0.5292 0.5279 0.5307 2.0047 2.0042 2.0025 2.0022 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5703 0.2900 0.0575 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22728 2.79308 0.49062 -0.26334 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059575 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6433 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2852 0.1996 0.3437 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77872 -0.86564 4.39689 4.38183 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999999 :SUM : SUM OF EIGENVALUES = -157.917310832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138233703 Ry :2S 001: 2S -59.078293266 Ry :2PP001: 2P* -50.879565389 Ry :2P 001: 2P -49.964424379 Ry :3S 001: 3S -5.842602026 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138155320 Ry :2S 002: 2S -59.078172667 Ry :2PP002: 2P* -50.879450999 Ry :2P 002: 2P -49.964309444 Ry :3S 002: 3S -5.842424017 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.198 391.197 0.591 0.000 :1S 003: 1S -858.597100720 Ry :2S 003: 2S -108.076664412 Ry :2PP003: 2P* -96.557166284 Ry :2P 003: 2P -93.875398679 Ry :3S 003: 3S -12.950600561 Ry :3PP003: 3P* -9.080187896 Ry :3P 003: 3P -8.710191458 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446201496 Ry :2S 004: 2S -430.952378645 Ry :2PP004: 2P* -406.070323505 Ry :2P 004: 2P -378.049093438 Ry :3S 004: 3S -90.137223271 Ry :3PP004: 3P* -79.674781539 Ry :3P 004: 3P -74.261315537 Ry :3DD004: 3D* -55.838181590 Ry :3D 004: 3D -54.682885384 Ry :4S 004: 4S -16.849610618 Ry :4PP004: 4P* -13.046107975 Ry :4P 004: 4P -11.908624195 Ry :4DD004: 4D* -5.687328817 Ry :4D 004: 4D -5.494229811 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102137 0.000000 14798.376104 14804.478240 :RTO002: 2 6.100983 0.000000 14798.377304 14804.478287 :RTO003: 3 40.486243 0.000000 34820.811495 34861.297739 :RTO004: 4 272.523173 0.000000 320142.196546 320414.719719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4135595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0562875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115227 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00257 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4276914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112409 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566873 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002623 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002509 :DIS : CHARGE DISTANCE ( 0.0040004 for atom 1 spin 1) 0.0013361 :BIG check (qbig,qrms,qtot) 0.133D-02 0.141D-02 0.134D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.61263 DISTAN 0.660D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.195D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Bounds 0.101D+00 0.200D+00 0.598D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.024 RED 0.991 PRED 0.003 NEXT 0.167 :INFO : DMIXM and Projections 0.101D+00 0.167D+00 :DIRP : |BROYD|= 0.139D-01 |PRATT|= 0.162D-02 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.216D-01 |PRATT|= 0.516D-02 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4207116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0543759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118922 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96289093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.423 -66.423 0.224 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.224 0.000 -66.423 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.224000000 0.000000000 -66.423000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51333E+00 :EFG001: EFG = 1.01866 *10**21 V / m**2 V20 TOT/SRF= 0.88219 -0.02716 V22 TOT/SRF= -0.28454 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79387 0.00000 0.00000 -0.79387 0.00000 0.00000 0.00000 -0.22479 0.00000 0.00000 -0.22479 0.00000 0.00000 0.00000 1.01866 0.00000 0.00000 1.01866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55865 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51359E+00 :EFG002: EFG = 0.85879 *10**21 V / m**2 V20 TOT/SRF= 0.74373 -0.02752 V22 TOT/SRF= -0.26904 -0.00080 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69843 0.00000 0.00000 -0.69843 0.00000 0.00000 0.00000 -0.16035 0.00000 0.00000 -0.16035 0.00000 0.00000 0.00000 0.85879 0.00000 0.00000 0.85879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62656 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29436E+00 :EFG003: EFG = 0.47926 *10**21 V / m**2 V20 TOT/SRF= -0.21920 0.00145 V22 TOT/SRF= -0.35270 -0.00631 V22M TOT/SRF= 0.00023 -0.00020 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22615 0.00023 0.00000 -0.22615 0.00000 0.00000 0.00023 0.47926 0.00000 0.00000 0.47926 0.00000 0.00000 0.00000 -0.25311 0.00000 0.00000 -0.25311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.05625 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17387E+00 :EFG004: EFG = -8.82284 *10**21 V / m**2 V20 TOT/SRF= 3.83196 0.02139 V22 TOT/SRF= -6.61041 -0.03662 V22M TOT/SRF= 0.02224 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82280 0.02224 0.00000 -8.82284 0.00000 0.00000 0.02224 4.39803 0.00000 0.00000 4.39807 0.00000 0.00000 0.00000 4.42477 0.00000 0.00000 4.42477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0017 0.0000 -0.0017 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00303 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.447 -456.446 -0.701 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747502E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432038E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2155772E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2155772E-04 :DEN : DENSITY INTEGRALS = -24452.58635722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35709 -0.35709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13530 -0.35709 -0.77821 v5,v5c,v5x -1.13530 -0.35709 -0.77821 :VZERY:v0,v0c,v0x -1.41327 -0.60367 -0.80960 v5,v5c,v5x -1.41327 -0.60367 -0.80960 :VZERX:v0,v0c,v0x -0.46406 0.19281 -0.65687 v5,v5c,v5x -0.46406 0.19281 -0.65687 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839730 -3.3833247 -3.3824337 -3.3818018 -3.3781928 :EIG00006: -3.3776841 -3.3766440 -3.3761615 -3.3732387 -3.3726586 :EIG00011: -3.3724902 -3.3719488 -2.0353554 -2.0352722 -2.0351638 :EIG00016: -2.0351383 -2.0351318 -2.0350656 -2.0350034 -2.0349867 :EIG00021: -2.0349779 -2.0349716 -2.0347658 -2.0347632 -2.0342749 :EIG00026: -2.0342651 -2.0341960 -2.0340604 -2.0339958 -2.0339507 :EIG00031: -2.0338723 -2.0338536 -1.4881417 -1.4785924 -0.4309514 :EIG00036: -0.4303661 -0.4254110 -0.3858573 -0.3801934 -0.3801536 :EIG00041: -0.3409765 -0.2409448 -0.2235980 -0.2036928 0.1553936 :EIG00046: 0.1717480 0.1820182 0.2745052 0.2864711 0.2876896 :EIG00051: 0.2957741 0.2991763 0.3256575 0.3387776 0.3547617 :EIG00056: 0.3549923 0.3705228 0.3714840 0.3836960 0.3881819 :EIG00061: 0.4291359 0.4316115 0.4341100 0.4406578 0.4528778 :EIG00066: 0.4546951 0.4723246 0.4733370 0.4922033 0.4931650 :EIG00071: 0.5145405 0.5360799 0.5458243 0.5883152 0.6940848 :EIG00076: 0.7002534 0.7011256 0.7539911 0.7669606 0.8231349 :EIG00081: 0.8282165 0.8539779 0.8792618 0.9342662 0.9344570 :EIG00086: 0.9371752 0.9405122 0.9517767 0.9726523 0.9807209 :EIG00091: 1.0274893 1.0997006 1.0997836 1.1027476 1.1053524 :EIG00096: 1.1243025 1.1336661 1.1539643 1.1547705 1.1565653 :EIG00101: 1.1599620 1.1622828 1.1623042 1.1743862 1.1780434 :EIG00106: 1.1810302 1.1890900 1.2082737 1.2084806 1.2379888 :EIG00111: 1.2605713 1.2727840 1.3130068 1.3777435 1.3777449 :EIG00116: 1.4451754 1.4466535 1.4822965 1.5005844 1.5060788 :EIG00121: 1.5098594 1.5308835 1.5425499 1.5610201 1.5612936 :EIG00126: 1.5634678 1.6005691 1.6141573 1.6342183 1.6398371 :EIG00131: 1.7238954 1.7310792 1.7607046 1.7962394 1.8692441 :EIG00136: 1.8802678 1.9238860 1.9356151 1.9372780 1.9981785 :EIG00141: 1.9983015 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387003 0.417437 2.00000000 :BAN00061: 61 0.399791 0.432234 2.00000000 :BAN00062: 62 0.414130 0.435205 2.00000000 :BAN00063: 63 0.416403 0.449133 2.00000000 :BAN00064: 64 0.417563 0.454380 2.00000000 :BAN00065: 65 0.425415 0.469674 2.00000000 :BAN00066: 66 0.426886 0.472417 2.00000000 :BAN00067: 67 0.436849 0.479788 2.00000000 :BAN00068: 68 0.437505 0.495758 1.93453287 :BAN00069: 69 0.478029 0.569853 0.06358521 :BAN00070: 70 0.483479 0.574711 0.00188192 :BAN00071: 71 0.508135 0.598861 0.00000000 :BAN00072: 72 0.514524 0.605048 0.00000000 :BAN00073: 73 0.535755 0.632072 0.00000000 :BAN00074: 74 0.545720 0.634404 0.00000000 :BAN00075: 75 0.585204 0.694085 0.00000000 Energy to separate low and high energystates: 0.10539 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2917 0.0264 2.1515 2.1557 2.1236 1.1344 1.0589 1.0315 1.0971 0.9698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3688 0.2882 5.2160 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.01204 0.35274 0.65930 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0968 0.0264 2.1552 2.1504 2.1210 1.4485 1.2863 1.5204 1.3996 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0211 0.3991 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60356 -0.75597 1.35953 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813048 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588310.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3868 9.9597 -2.0345 0.0004 -1.5520 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5708 0.2900 0.0576 0.3935 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22894 2.79992 0.49309 -0.26415 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059872 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4802 4.7513 -0.3981 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1905 0.2851 0.1999 0.3437 0.0232 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77232 -0.86524 4.40024 4.37208 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.920278927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137842815 Ry :2S 001: 2S -59.077912244 Ry :2PP001: 2P* -50.879184378 Ry :2P 001: 2P -49.964043491 Ry :3S 001: 3S -5.842339347 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138056478 Ry :2S 002: 2S -59.078038157 Ry :2PP002: 2P* -50.879322147 Ry :2P 002: 2P -49.964180102 Ry :3S 002: 3S -5.842279895 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.441 390.440 0.763 0.000 :1S 003: 1S -858.597250242 Ry :2S 003: 2S -108.076806645 Ry :2PP003: 2P* -96.557311555 Ry :2P 003: 2P -93.875543550 Ry :3S 003: 3S -12.950675652 Ry :3PP003: 3P* -9.080263880 Ry :3P 003: 3P -8.710266605 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446622239 Ry :2S 004: 2S -430.952722808 Ry :2PP004: 2P* -406.070684775 Ry :2P 004: 2P -378.049448938 Ry :3S 004: 3S -90.137418380 Ry :3PP004: 3P* -79.674983962 Ry :3P 004: 3P -74.261511076 Ry :3DD004: 3D* -55.838397009 Ry :3D 004: 3D -54.683098306 Ry :4S 004: 4S -16.849690233 Ry :4PP004: 4P* -13.046185663 Ry :4P 004: 4P -11.908698138 Ry :4DD004: 4D* -5.687399241 Ry :4D 004: 4D -5.494299382 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102040 0.000000 14798.372128 14804.474168 :RTO002: 2 6.100536 0.000000 14798.376875 14804.477412 :RTO003: 3 40.484313 0.000000 34820.812941 34861.297254 :RTO004: 4 272.519466 0.000000 320142.216708 320414.736174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4207220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120133 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00240 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4207116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0543759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118922 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573790 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003959 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002267 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003822 :DIS : CHARGE DISTANCE ( 0.0004931 for atom 1 spin 1) 0.0003449 :BIG check (qbig,qrms,qtot) 0.164D-03 0.255D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59149 DISTAN 0.991D-03 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.323D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Bounds 0.200D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.040 RED 0.164 PRED 0.167 NEXT 0.965 :INFO : DMIXM and Projections 0.104D+00 0.965D+00 :DIRP : |BROYD|= 0.662D-03 |PRATT|= 0.250D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.869D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4202166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119336 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96182935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.006 -66.006 0.062 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.062 0.000 -66.006 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.062000000 0.000000000 -66.006000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51332E+00 :EFG001: EFG = 1.02278 *10**21 V / m**2 V20 TOT/SRF= 0.88575 -0.02715 V22 TOT/SRF= -0.28373 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79511 0.00000 0.00000 -0.79511 0.00000 0.00000 0.00000 -0.22766 0.00000 0.00000 -0.22766 0.00000 0.00000 0.00000 1.02278 0.00000 0.00000 1.02278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55481 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51358E+00 :EFG002: EFG = 0.85883 *10**21 V / m**2 V20 TOT/SRF= 0.74377 -0.02752 V22 TOT/SRF= -0.26766 -0.00079 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69708 0.00000 0.00000 -0.69708 0.00000 0.00000 0.00000 -0.16175 0.00000 0.00000 -0.16175 0.00000 0.00000 0.00000 0.85883 0.00000 0.00000 0.85883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62331 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29435E+00 :EFG003: EFG = 0.48209 *10**21 V / m**2 V20 TOT/SRF= -0.22052 0.00143 V22 TOT/SRF= -0.35477 -0.00631 V22M TOT/SRF= -0.00062 -0.00020 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22745 -0.00062 0.00000 -0.22745 0.00000 0.00000 -0.00062 0.48209 0.00000 0.00000 0.48209 0.00000 0.00000 0.00000 -0.25464 0.00000 0.00000 -0.25464 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.05639 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17384E+00 :EFG004: EFG = -8.82191 *10**21 V / m**2 V20 TOT/SRF= 3.82984 0.02138 V22 TOT/SRF= -6.61071 -0.03662 V22M TOT/SRF= 0.02176 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82187 0.02176 0.00000 -8.82191 0.00000 0.00000 0.02176 4.39956 0.00000 0.00000 4.39959 0.00000 0.00000 0.00000 4.42231 0.00000 0.00000 4.42231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0016 0.0000 -0.0016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.720 -456.720 -0.498 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747383E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432077E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2155142E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2155142E-04 :DEN : DENSITY INTEGRALS = -24452.58982423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35706 -0.35706 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13525 -0.35706 -0.77820 v5,v5c,v5x -1.13525 -0.35706 -0.77820 :VZERY:v0,v0c,v0x -1.41325 -0.60366 -0.80959 v5,v5c,v5x -1.41325 -0.60366 -0.80959 :VZERX:v0,v0c,v0x -0.46405 0.19281 -0.65686 v5,v5c,v5x -0.46405 0.19281 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839513 -3.3832877 -3.3824119 -3.3817800 -3.3781731 :EIG00006: -3.3776447 -3.3766208 -3.3761383 -3.3732156 -3.3726351 :EIG00011: -3.3724828 -3.3719418 -2.0353501 -2.0352660 -2.0351585 :EIG00016: -2.0351330 -2.0351265 -2.0350596 -2.0349975 -2.0349803 :EIG00021: -2.0349716 -2.0349653 -2.0347598 -2.0347572 -2.0342692 :EIG00026: -2.0342596 -2.0341907 -2.0340551 -2.0339895 -2.0339447 :EIG00031: -2.0338662 -2.0338473 -1.4881627 -1.4786133 -0.4309717 :EIG00036: -0.4303899 -0.4254299 -0.3858773 -0.3802134 -0.3801774 :EIG00041: -0.3409855 -0.2409545 -0.2236068 -0.2037029 0.1553883 :EIG00046: 0.1717388 0.1820169 0.2745102 0.2864768 0.2876933 :EIG00051: 0.2957611 0.2991700 0.3256763 0.3387780 0.3547622 :EIG00056: 0.3549900 0.3705272 0.3714965 0.3837058 0.3881927 :EIG00061: 0.4291398 0.4316023 0.4341199 0.4406711 0.4528961 :EIG00066: 0.4547083 0.4723472 0.4733439 0.4922121 0.4931700 :EIG00071: 0.5145655 0.5360946 0.5458431 0.5882931 0.6940782 :EIG00076: 0.7002516 0.7011229 0.7539776 0.7669522 0.8231197 :EIG00081: 0.8282050 0.8539711 0.8792610 0.9342499 0.9344428 :EIG00086: 0.9371578 0.9404980 0.9517548 0.9726378 0.9807149 :EIG00091: 1.0274675 1.0996801 1.0997644 1.1027256 1.1053410 :EIG00096: 1.1242848 1.1336460 1.1539425 1.1547550 1.1565459 :EIG00101: 1.1599431 1.1622646 1.1622866 1.1743683 1.1780247 :EIG00106: 1.1810095 1.1890694 1.2082637 1.2084716 1.2379703 :EIG00111: 1.2605563 1.2727733 1.3129907 1.3777293 1.3777320 :EIG00116: 1.4451623 1.4466412 1.4822848 1.5005755 1.5060645 :EIG00121: 1.5098471 1.5308728 1.5425370 1.5610045 1.5612793 :EIG00126: 1.5634644 1.6005594 1.6141416 1.6342115 1.6398297 :EIG00131: 1.7238809 1.7310650 1.7606913 1.7962284 1.8692305 :EIG00136: 1.8802558 1.9238707 1.9356007 1.9372646 1.9981656 :EIG00141: 1.9982902 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387012 0.417444 2.00000000 :BAN00061: 61 0.399802 0.432246 2.00000000 :BAN00062: 62 0.414127 0.435209 2.00000000 :BAN00063: 63 0.416419 0.449147 2.00000000 :BAN00064: 64 0.417587 0.454393 2.00000000 :BAN00065: 65 0.425427 0.469680 2.00000000 :BAN00066: 66 0.426897 0.472437 2.00000000 :BAN00067: 67 0.436859 0.479805 2.00000000 :BAN00068: 68 0.437512 0.495764 1.93455880 :BAN00069: 69 0.478037 0.569847 0.06355338 :BAN00070: 70 0.483483 0.574706 0.00188782 :BAN00071: 71 0.508141 0.598859 0.00000000 :BAN00072: 72 0.514549 0.605044 0.00000000 :BAN00073: 73 0.535773 0.632073 0.00000000 :BAN00074: 74 0.545735 0.634406 0.00000000 :BAN00075: 75 0.585210 0.694078 0.00000000 Energy to separate low and high energystates: 0.10539 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2908 0.0264 2.1515 2.1557 2.1236 1.1343 1.0588 1.0312 1.0970 0.9696 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3392 0.0757 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3688 0.2882 5.2152 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.00931 0.35687 0.65244 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0971 0.0264 2.1552 2.1504 2.1210 1.4485 1.2864 1.5205 1.3997 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0214 0.3991 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60672 -0.75359 1.36031 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588410.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3868 9.9597 -2.0345 0.0004 -1.5520 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5709 0.2900 0.0576 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22889 2.80150 0.49398 -0.26509 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059924 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4802 4.7513 -0.3981 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1905 0.2851 0.2000 0.3437 0.0232 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77145 -0.86578 4.39900 4.37245 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.919647259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137785925 Ry :2S 001: 2S -59.077847076 Ry :2PP001: 2P* -50.879119764 Ry :2P 001: 2P -49.963978831 Ry :3S 001: 3S -5.842291856 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138067690 Ry :2S 002: 2S -59.078047224 Ry :2PP002: 2P* -50.879331589 Ry :2P 002: 2P -49.964189509 Ry :3S 002: 3S -5.842280702 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.629 390.629 0.637 0.000 :1S 003: 1S -858.597218898 Ry :2S 003: 2S -108.076782687 Ry :2PP003: 2P* -96.557286213 Ry :2P 003: 2P -93.875518388 Ry :3S 003: 3S -12.950668543 Ry :3PP003: 3P* -9.080256900 Ry :3P 003: 3P -8.710259948 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446587006 Ry :2S 004: 2S -430.952696953 Ry :2PP004: 2P* -406.070656784 Ry :2P 004: 2P -378.049421666 Ry :3S 004: 3S -90.137411836 Ry :3PP004: 3P* -79.674976465 Ry :3P 004: 3P -74.261504498 Ry :3DD004: 3D* -55.838387792 Ry :3D 004: 3D -54.683089419 Ry :4S 004: 4S -16.849700938 Ry :4PP004: 4P* -13.046196833 Ry :4P 004: 4P -11.908710035 Ry :4DD004: 4D* -5.687412368 Ry :4D 004: 4D -5.494312726 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101953 0.000000 14798.371799 14804.473752 :RTO002: 2 6.100471 0.000000 14798.377036 14804.477507 :RTO003: 3 40.484184 0.000000 34820.812394 34861.296578 :RTO004: 4 272.519918 0.000000 320142.213868 320414.733786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4213887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540941 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550254 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120657 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573508 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00259 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4202166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119336 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002139 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003455 :DIS : CHARGE DISTANCE ( 0.0004323 for atom 2 spin 1) 0.0003143 :BIG check (qbig,qrms,qtot) 0.144D-03 0.231D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59062 DISTAN 0.829D-03 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.293D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Bounds 0.115D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 3.069 RED 0.902 PRED 0.965 NEXT 0.922 :INFO : DMIXM and Projections 0.108D+00 0.922D+00 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.221D-03 ANGLE= 75.4 DEGREES :DIRB : |BROYD|= 0.998D-03 |PRATT|= 0.821D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4202985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119209 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96172532 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.091 -66.091 0.139 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.139 0.000 -66.091 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.139000000 0.000000000 -66.091000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51332E+00 :EFG001: EFG = 1.01814 *10**21 V / m**2 V20 TOT/SRF= 0.88173 -0.02716 V22 TOT/SRF= -0.28500 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79407 0.00000 0.00000 -0.79407 0.00000 0.00000 0.00000 -0.22407 0.00000 0.00000 -0.22407 0.00000 0.00000 0.00000 1.01814 0.00000 0.00000 1.01814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55984 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51360E+00 :EFG002: EFG = 0.86642 *10**21 V / m**2 V20 TOT/SRF= 0.75034 -0.02751 V22 TOT/SRF= -0.26775 -0.00079 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70096 0.00000 0.00000 -0.70096 0.00000 0.00000 0.00000 -0.16546 0.00000 0.00000 -0.16546 0.00000 0.00000 0.00000 0.86642 0.00000 0.00000 0.86642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61806 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29435E+00 :EFG003: EFG = 0.48275 *10**21 V / m**2 V20 TOT/SRF= -0.22128 0.00142 V22 TOT/SRF= -0.35499 -0.00630 V22M TOT/SRF= -0.00033 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22724 -0.00033 0.00000 -0.22724 0.00000 0.00000 -0.00033 0.48275 0.00000 0.00000 0.48275 0.00000 0.00000 0.00000 -0.25552 0.00000 0.00000 -0.25552 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.05858 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17384E+00 :EFG004: EFG = -8.82250 *10**21 V / m**2 V20 TOT/SRF= 3.82807 0.02138 V22 TOT/SRF= -6.61233 -0.03664 V22M TOT/SRF= 0.02031 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82247 0.02031 0.00000 -8.82250 0.00000 0.00000 0.02031 4.40220 0.00000 0.00000 4.40223 0.00000 0.00000 0.00000 4.42027 0.00000 0.00000 4.42027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.005 -457.005 -0.185 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747671E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432496E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3432496E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154991E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154991E-04 :DEN : DENSITY INTEGRALS = -24452.59335635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35706 -0.35706 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13526 -0.35706 -0.77820 v5,v5c,v5x -1.13526 -0.35706 -0.77820 :VZERY:v0,v0c,v0x -1.41326 -0.60367 -0.80959 v5,v5c,v5x -1.41326 -0.60367 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19281 -0.65686 v5,v5c,v5x -0.46406 0.19281 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839311 -3.3832918 -3.3823998 -3.3817679 -3.3781494 :EIG00006: -3.3776523 -3.3766103 -3.3761278 -3.3732269 -3.3726471 :EIG00011: -3.3724650 -3.3719233 -2.0353442 -2.0352594 -2.0351525 :EIG00016: -2.0351271 -2.0351206 -2.0350526 -2.0349905 -2.0349738 :EIG00021: -2.0349651 -2.0349588 -2.0347528 -2.0347502 -2.0342624 :EIG00026: -2.0342530 -2.0341843 -2.0340487 -2.0339829 -2.0339385 :EIG00031: -2.0338598 -2.0338407 -1.4881706 -1.4786213 -0.4309763 :EIG00036: -0.4303992 -0.4254321 -0.3858807 -0.3802184 -0.3801874 :EIG00041: -0.3409814 -0.2409516 -0.2236033 -0.2037007 0.1553930 :EIG00046: 0.1717417 0.1820259 0.2745175 0.2864820 0.2877008 :EIG00051: 0.2957621 0.2991764 0.3256864 0.3387835 0.3547691 :EIG00056: 0.3549945 0.3705352 0.3715004 0.3837134 0.3882000 :EIG00061: 0.4291433 0.4316065 0.4341246 0.4406805 0.4529026 :EIG00066: 0.4547159 0.4723572 0.4733513 0.4922196 0.4931763 :EIG00071: 0.5145761 0.5361037 0.5458483 0.5882914 0.6940820 :EIG00076: 0.7002551 0.7011279 0.7539813 0.7669563 0.8231204 :EIG00081: 0.8282061 0.8539755 0.8792684 0.9342488 0.9344462 :EIG00086: 0.9371568 0.9404998 0.9517507 0.9726397 0.9807198 :EIG00091: 1.0274633 1.0996733 1.0997596 1.1027202 1.1053454 :EIG00096: 1.1242802 1.1336403 1.1539337 1.1547516 1.1565403 :EIG00101: 1.1599385 1.1622598 1.1622826 1.1743674 1.1780200 :EIG00106: 1.1810018 1.1890618 1.2082667 1.2084779 1.2379655 :EIG00111: 1.2605579 1.2727760 1.3129905 1.3777289 1.3777330 :EIG00116: 1.4451640 1.4466431 1.4822897 1.5005820 1.5060670 :EIG00121: 1.5098493 1.5308763 1.5425408 1.5610037 1.5612812 :EIG00126: 1.5634716 1.6005651 1.6141418 1.6342170 1.6398376 :EIG00131: 1.7238845 1.7310677 1.7606937 1.7962332 1.8692357 :EIG00136: 1.8802607 1.9238706 1.9356055 1.9372686 1.9981695 :EIG00141: 1.9982967 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387020 0.417446 2.00000000 :BAN00061: 61 0.399808 0.432252 2.00000000 :BAN00062: 62 0.414156 0.435213 2.00000000 :BAN00063: 63 0.416426 0.449155 2.00000000 :BAN00064: 64 0.417581 0.454401 2.00000000 :BAN00065: 65 0.425433 0.469687 2.00000000 :BAN00066: 66 0.426903 0.472450 2.00000000 :BAN00067: 67 0.436865 0.479814 2.00000000 :BAN00068: 68 0.437520 0.495771 1.93457888 :BAN00069: 69 0.478044 0.569849 0.06353336 :BAN00070: 70 0.483490 0.574708 0.00188776 :BAN00071: 71 0.508148 0.598863 0.00000000 :BAN00072: 72 0.514560 0.605048 0.00000000 :BAN00073: 73 0.535778 0.632078 0.00000000 :BAN00074: 74 0.545745 0.634410 0.00000000 :BAN00075: 75 0.585215 0.694082 0.00000000 Energy to separate low and high energystates: 0.10539 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.153007 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2917 0.0264 2.1515 2.1557 2.1236 1.1344 1.0589 1.0315 1.0971 0.9698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3392 0.0757 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3688 0.2882 5.2160 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.00879 0.35278 0.65600 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.948788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0963 0.0264 2.1552 2.1504 2.1210 1.4484 1.2862 1.5203 1.3996 1.4419 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0207 0.3991 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60425 -0.75156 1.35581 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588410.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3868 9.9597 -2.0345 0.0004 -1.5520 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5708 0.2900 0.0576 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.22969 2.79846 0.49356 -0.26387 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059930 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4802 4.7513 -0.3981 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1905 0.2851 0.2000 0.3437 0.0232 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77234 -0.86473 4.39894 4.37340 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.918965243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137838971 Ry :2S 001: 2S -59.077890446 Ry :2PP001: 2P* -50.879164209 Ry :2P 001: 2P -49.964023171 Ry :3S 001: 3S -5.842321982 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138001212 Ry :2S 002: 2S -59.077984881 Ry :2PP002: 2P* -50.879268374 Ry :2P 002: 2P -49.964126375 Ry :3S 002: 3S -5.842235614 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.820 390.820 0.458 0.000 :1S 003: 1S -858.597193468 Ry :2S 003: 2S -108.076762101 Ry :2PP003: 2P* -96.557264623 Ry :2P 003: 2P -93.875496928 Ry :3S 003: 3S -12.950661747 Ry :3PP003: 3P* -9.080250119 Ry :3P 003: 3P -8.710253398 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446536180 Ry :2S 004: 2S -430.952657500 Ry :2PP004: 2P* -406.070614763 Ry :2P 004: 2P -378.049380510 Ry :3S 004: 3S -90.137395263 Ry :3PP004: 3P* -79.674958765 Ry :3P 004: 3P -74.261487875 Ry :3DD004: 3D* -55.838368072 Ry :3D 004: 3D -54.683070087 Ry :4S 004: 4S -16.849703697 Ry :4PP004: 4P* -13.046200040 Ry :4P 004: 4P -11.908713987 Ry :4DD004: 4D* -5.687417404 Ry :4D 004: 4D -5.494317968 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102012 0.000000 14798.372239 14804.474251 :RTO002: 2 6.100311 0.000000 14798.376664 14804.476976 :RTO003: 3 40.484217 0.000000 34820.811991 34861.296208 :RTO004: 4 272.520471 0.000000 320142.210613 320414.731083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4213695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120713 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00220 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4202985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119209 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002082 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002983 :DIS : CHARGE DISTANCE ( 0.0006128 for atom 2 spin 1) 0.0003604 :BIG check (qbig,qrms,qtot) 0.204D-03 0.279D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59113 DISTAN 0.738D-03 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.357D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Bounds 0.907D-01 0.200D+00 0.198D+00 0.907D-01 :DIRM : MEMORY 8/8 RESCALE 3.140 RED 1.195 PRED 0.922 NEXT 0.506 :INFO : DMIXM and Projections 0.907D-01 0.506D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.169D-03 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.277D-02 |PRATT|= 0.822D-03 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4203578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0542200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544727 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119107 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96170330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.186 -66.185 0.273 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.273 0.000 -66.185 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.273000000 0.000000000 -66.185000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51333E+00 :EFG001: EFG = 1.00718 *10**21 V / m**2 V20 TOT/SRF= 0.87224 -0.02721 V22 TOT/SRF= -0.28790 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79149 0.00000 0.00000 -0.79149 0.00000 0.00000 0.00000 -0.21569 0.00000 0.00000 -0.21569 0.00000 0.00000 0.00000 1.00718 0.00000 0.00000 1.00718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.57170 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51361E+00 :EFG002: EFG = 0.88888 *10**21 V / m**2 V20 TOT/SRF= 0.76979 -0.02747 V22 TOT/SRF= -0.26776 -0.00082 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71220 0.00000 0.00000 -0.71220 0.00000 0.00000 0.00000 -0.17668 0.00000 0.00000 -0.17668 0.00000 0.00000 0.00000 0.88888 0.00000 0.00000 0.88888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60247 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29436E+00 :EFG003: EFG = 0.48603 *10**21 V / m**2 V20 TOT/SRF= -0.22402 0.00136 V22 TOT/SRF= -0.35669 -0.00628 V22M TOT/SRF= -0.00010 -0.00020 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22735 -0.00010 0.00000 -0.22735 0.00000 0.00000 -0.00010 0.48603 0.00000 0.00000 0.48603 0.00000 0.00000 0.00000 -0.25868 0.00000 0.00000 -0.25868 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.06446 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17384E+00 :EFG004: EFG = -8.82373 *10**21 V / m**2 V20 TOT/SRF= 3.82191 0.02136 V22 TOT/SRF= -6.61713 -0.03669 V22M TOT/SRF= 0.01600 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82371 0.01600 0.00000 -8.82373 0.00000 0.00000 0.01600 4.41055 0.00000 0.00000 4.41057 0.00000 0.00000 0.00000 4.41316 0.00000 0.00000 4.41316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00029 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.122 -458.122 0.404 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748460E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433713E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154213E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154213E-04 :DEN : DENSITY INTEGRALS = -24452.60232400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35707 -0.35707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60369 -0.60369 :VZERO:v0,v0c,v0x -1.13528 -0.35707 -0.77821 v5,v5c,v5x -1.13528 -0.35707 -0.77821 :VZERY:v0,v0c,v0x -1.41329 -0.60369 -0.80959 v5,v5c,v5x -1.41329 -0.60369 -0.80959 :VZERX:v0,v0c,v0x -0.46407 0.19280 -0.65687 v5,v5c,v5x -0.46407 0.19280 -0.65687 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839297 -3.3832941 -3.3823947 -3.3817628 -3.3781474 :EIG00006: -3.3776552 -3.3766047 -3.3761222 -3.3732179 -3.3726363 :EIG00011: -3.3725201 -3.3719802 -2.0353211 -2.0352343 -2.0351294 :EIG00016: -2.0351039 -2.0350975 -2.0350265 -2.0349641 -2.0349489 :EIG00021: -2.0349400 -2.0349337 -2.0347267 -2.0347240 -2.0342369 :EIG00026: -2.0342280 -2.0341601 -2.0340243 -2.0339575 -2.0339145 :EIG00031: -2.0338352 -2.0338155 -1.4881920 -1.4786429 -0.4309882 :EIG00036: -0.4304256 -0.4254395 -0.3858912 -0.3802309 -0.3802158 :EIG00041: -0.3409769 -0.2409486 -0.2235995 -0.2036999 0.1553956 :EIG00046: 0.1717419 0.1820403 0.2745239 0.2864796 0.2877038 :EIG00051: 0.2957596 0.2991859 0.3256953 0.3387866 0.3547760 :EIG00056: 0.3549937 0.3705373 0.3714904 0.3837120 0.3881999 :EIG00061: 0.4291332 0.4316123 0.4341129 0.4406885 0.4528969 :EIG00066: 0.4547102 0.4723637 0.4733569 0.4922219 0.4931732 :EIG00071: 0.5145835 0.5361061 0.5458421 0.5882845 0.6940851 :EIG00076: 0.7002538 0.7011300 0.7539859 0.7669576 0.8231172 :EIG00081: 0.8282020 0.8539757 0.8792753 0.9342408 0.9344518 :EIG00086: 0.9371511 0.9404998 0.9517387 0.9726413 0.9807224 :EIG00091: 1.0274503 1.0996536 1.0997464 1.1027055 1.1053490 :EIG00096: 1.1242668 1.1336253 1.1539101 1.1547391 1.1565262 :EIG00101: 1.1599264 1.1622455 1.1622710 1.1743630 1.1780088 :EIG00106: 1.1809821 1.1890410 1.2082686 1.2084898 1.2379506 :EIG00111: 1.2605576 1.2727780 1.3129862 1.3777224 1.3777311 :EIG00116: 1.4451651 1.4466406 1.4822973 1.5005930 1.5060682 :EIG00121: 1.5098483 1.5308785 1.5425467 1.5609960 1.5612814 :EIG00126: 1.5634805 1.6005735 1.6141376 1.6342229 1.6398496 :EIG00131: 1.7238892 1.7310686 1.7606918 1.7962381 1.8692423 :EIG00136: 1.8802662 1.9238644 1.9356133 1.9372724 1.9981711 :EIG00141: 1.9983063 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387023 0.417442 2.00000000 :BAN00061: 61 0.399807 0.432242 2.00000000 :BAN00062: 62 0.414120 0.435206 2.00000000 :BAN00063: 63 0.416423 0.449153 2.00000000 :BAN00064: 64 0.417569 0.454395 2.00000000 :BAN00065: 65 0.425426 0.469689 2.00000000 :BAN00066: 66 0.426894 0.472457 2.00000000 :BAN00067: 67 0.436859 0.479818 2.00000000 :BAN00068: 68 0.437496 0.495775 1.93462951 :BAN00069: 69 0.478048 0.569853 0.06348188 :BAN00070: 70 0.483487 0.574704 0.00188860 :BAN00071: 71 0.508151 0.598862 0.00000000 :BAN00072: 72 0.514567 0.605047 0.00000000 :BAN00073: 73 0.535770 0.632077 0.00000000 :BAN00074: 74 0.545749 0.634410 0.00000000 :BAN00075: 75 0.585209 0.694085 0.00000000 Energy to separate low and high energystates: 0.10540 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2913 0.0264 2.1515 2.1557 2.1236 1.1343 1.0589 1.0314 1.0970 0.9698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3392 0.0757 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3688 0.2882 5.2156 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.00570 0.34487 0.66083 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0968 0.0264 2.1552 2.1504 2.1210 1.4486 1.2861 1.5203 1.3998 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0211 0.3991 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60098 -0.73954 1.34053 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588410.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3868 9.9597 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5708 0.2900 0.0576 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.23016 2.79914 0.49385 -0.26369 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059964 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4802 4.7514 -0.3981 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1905 0.2851 0.2000 0.3437 0.0232 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77222 -0.86490 4.39751 4.37471 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.918312137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137853059 Ry :2S 001: 2S -59.077877081 Ry :2PP001: 2P* -50.879153181 Ry :2P 001: 2P -49.964011917 Ry :3S 001: 3S -5.842308484 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138042256 Ry :2S 002: 2S -59.078027325 Ry :2PP002: 2P* -50.879310619 Ry :2P 002: 2P -49.964168632 Ry :3S 002: 3S -5.842263042 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.547 391.547 0.103 0.000 :1S 003: 1S -858.597101251 Ry :2S 003: 2S -108.076687578 Ry :2PP003: 2P* -96.557186514 Ry :2P 003: 2P -93.875419286 Ry :3S 003: 3S -12.950635359 Ry :3PP003: 3P* -9.080223851 Ry :3P 003: 3P -8.710227965 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446366035 Ry :2S 004: 2S -430.952523591 Ry :2PP004: 2P* -406.070472657 Ry :2P 004: 2P -378.049241166 Ry :3S 004: 3S -90.137334557 Ry :3PP004: 3P* -79.674894455 Ry :3P 004: 3P -74.261427013 Ry :3DD004: 3D* -55.838297287 Ry :3D 004: 3D -54.683000543 Ry :4S 004: 4S -16.849705368 Ry :4PP004: 4P* -13.046203196 Ry :4P 004: 4P -11.908719583 Ry :4DD004: 4D* -5.687426651 Ry :4D 004: 4D -5.494327897 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101967 0.000000 14798.372674 14804.474641 :RTO002: 2 6.100261 0.000000 14798.377063 14804.477324 :RTO003: 3 40.484236 0.000000 34820.810551 34861.294787 :RTO004: 4 272.521643 0.000000 320142.200142 320414.721785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4212110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545997 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120624 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00241 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4203578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0542200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544727 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119107 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001750 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001709 :DIS : CHARGE DISTANCE ( 0.0002152 for atom 2 spin 1) 0.0001884 :BIG check (qbig,qrms,qtot) 0.717D-04 0.134D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59231 DISTAN 0.743D-03 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.139D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Bounds 0.181D+00 0.200D+00 0.234D+00 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 3.039 RED 0.433 PRED 0.506 NEXT 0.427 :INFO : DMIXM and Projections 0.181D+00 0.427D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.329D-03 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.252D-02 |PRATT|= 0.710D-03 ANGLE= 11.8 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4193169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545948 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96172410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.577 -66.575 0.507 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.507 0.000 -66.575 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.507000000 0.000000000 -66.575000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.01268 *10**21 V / m**2 V20 TOT/SRF= 0.87701 -0.02722 V22 TOT/SRF= -0.28509 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79143 0.00000 0.00000 -0.79143 0.00000 0.00000 0.00000 -0.22125 0.00000 0.00000 -0.22125 0.00000 0.00000 0.00000 1.01268 0.00000 0.00000 1.01268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56304 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88660 *10**21 V / m**2 V20 TOT/SRF= 0.76781 -0.02750 V22 TOT/SRF= -0.26740 -0.00083 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71070 0.00000 0.00000 -0.71070 0.00000 0.00000 0.00000 -0.17590 0.00000 0.00000 -0.17590 0.00000 0.00000 0.00000 0.88660 0.00000 0.00000 0.88660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60321 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29431E+00 :EFG003: EFG = 0.49431 *10**21 V / m**2 V20 TOT/SRF= -0.22788 0.00132 V22 TOT/SRF= -0.36274 -0.00627 V22M TOT/SRF= -0.00247 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23117 -0.00247 0.00000 -0.23118 0.00000 0.00000 -0.00247 0.49431 0.00000 0.00000 0.49431 0.00000 0.00000 0.00000 -0.26313 0.00000 0.00000 -0.26313 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0034 0.0000 0.0034 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.06464 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17381E+00 :EFG004: EFG = -8.82197 *10**21 V / m**2 V20 TOT/SRF= 3.81537 0.02134 V22 TOT/SRF= -6.61915 -0.03669 V22M TOT/SRF= 0.01360 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82196 0.01360 0.00000 -8.82197 0.00000 0.00000 0.01360 4.41635 0.00000 0.00000 4.41636 0.00000 0.00000 0.00000 4.40561 0.00000 0.00000 4.40561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.496 -459.496 0.733 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745979E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434187E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434187E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152441E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152441E-04 :DEN : DENSITY INTEGRALS = -24452.60088529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35704 -0.35704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13523 -0.35704 -0.77819 v5,v5c,v5x -1.13523 -0.35704 -0.77819 :VZERY:v0,v0c,v0x -1.41324 -0.60367 -0.80957 v5,v5c,v5x -1.41324 -0.60367 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839546 -3.3833115 -3.3824309 -3.3817990 -3.3781735 :EIG00006: -3.3776713 -3.3766399 -3.3761573 -3.3732683 -3.3726872 :EIG00011: -3.3725548 -3.3720145 -2.0353310 -2.0352417 -2.0351394 :EIG00016: -2.0351139 -2.0351074 -2.0350344 -2.0349722 -2.0349560 :EIG00021: -2.0349473 -2.0349410 -2.0347345 -2.0347319 -2.0342458 :EIG00026: -2.0342373 -2.0341699 -2.0340340 -2.0339647 -2.0339227 :EIG00031: -2.0338430 -2.0338228 -1.4882114 -1.4786621 -0.4310043 :EIG00036: -0.4304518 -0.4254623 -0.3859126 -0.3802458 -0.3802419 :EIG00041: -0.3410121 -0.2409810 -0.2236328 -0.2037315 0.1553584 :EIG00046: 0.1717096 0.1820089 0.2744909 0.2864468 0.2876675 :EIG00051: 0.2957277 0.2991566 0.3256664 0.3387530 0.3547453 :EIG00056: 0.3549555 0.3704968 0.3714570 0.3836743 0.3881676 :EIG00061: 0.4290978 0.4315810 0.4340745 0.4406588 0.4528675 :EIG00066: 0.4546693 0.4723338 0.4733259 0.4921926 0.4931337 :EIG00071: 0.5145576 0.5360713 0.5458130 0.5882579 0.6940552 :EIG00076: 0.7002253 0.7010999 0.7539521 0.7669253 0.8230891 :EIG00081: 0.8281711 0.8539410 0.8792384 0.9342084 0.9344267 :EIG00086: 0.9371224 0.9404727 0.9517164 0.9726162 0.9806878 :EIG00091: 1.0274243 1.0996312 1.0997282 1.1026849 1.1053169 :EIG00096: 1.1242470 1.1336069 1.1538902 1.1547162 1.1565123 :EIG00101: 1.1599091 1.1622236 1.1622511 1.1743406 1.1779964 :EIG00106: 1.1809662 1.1890207 1.2082373 1.2084629 1.2379268 :EIG00111: 1.2605283 1.2727485 1.3129575 1.3776906 1.3777027 :EIG00116: 1.4451381 1.4466029 1.4822657 1.5005642 1.5060361 :EIG00121: 1.5098110 1.5308455 1.5425172 1.5609648 1.5612546 :EIG00126: 1.5634463 1.6005421 1.6141091 1.6341885 1.6398100 :EIG00131: 1.7238592 1.7310378 1.7606563 1.7962001 1.8692061 :EIG00136: 1.8802293 1.9238300 1.9355797 1.9372394 1.9981323 :EIG00141: 1.9982725 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386988 0.417405 2.00000000 :BAN00061: 61 0.399778 0.432205 2.00000000 :BAN00062: 62 0.414081 0.435172 2.00000000 :BAN00063: 63 0.416390 0.449115 2.00000000 :BAN00064: 64 0.417545 0.454354 2.00000000 :BAN00065: 65 0.425390 0.469658 2.00000000 :BAN00066: 66 0.426857 0.472426 2.00000000 :BAN00067: 67 0.436825 0.479788 2.00000000 :BAN00068: 68 0.437463 0.495742 1.93463339 :BAN00069: 69 0.478016 0.569820 0.06346491 :BAN00070: 70 0.483448 0.574674 0.00190170 :BAN00071: 71 0.508121 0.598834 0.00000000 :BAN00072: 72 0.514541 0.605020 0.00000000 :BAN00073: 73 0.535741 0.632045 0.00000000 :BAN00074: 74 0.545715 0.634378 0.00000000 :BAN00075: 75 0.585177 0.694055 0.00000000 Energy to separate low and high energystates: 0.10536 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2911 0.0264 2.1515 2.1557 2.1236 1.1344 1.0587 1.0312 1.0971 0.9698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3392 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3688 0.2882 5.2154 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.99997 0.35509 0.64487 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0970 0.0264 2.1552 2.1504 2.1210 1.4486 1.2862 1.5204 1.3998 1.4419 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0213 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60612 -0.73712 1.34324 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588310.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3868 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5708 0.2899 0.0576 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.23058 2.80002 0.49394 -0.26336 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059945 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4802 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1905 0.2851 0.2000 0.3437 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77145 -0.86447 4.39645 4.37499 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921661124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137927033 Ry :2S 001: 2S -59.077914643 Ry :2PP001: 2P* -50.879194737 Ry :2P 001: 2P -49.964053108 Ry :3S 001: 3S -5.842330687 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138105924 Ry :2S 002: 2S -59.078089151 Ry :2PP002: 2P* -50.879372789 Ry :2P 002: 2P -49.964230767 Ry :3S 002: 3S -5.842307441 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.398 392.398 -0.107 0.000 :1S 003: 1S -858.597077881 Ry :2S 003: 2S -108.076674813 Ry :2PP003: 2P* -96.557171835 Ry :2P 003: 2P -93.875404853 Ry :3S 003: 3S -12.950642287 Ry :3PP003: 3P* -9.080230875 Ry :3P 003: 3P -8.710235337 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446248404 Ry :2S 004: 2S -430.952428538 Ry :2PP004: 2P* -406.070372421 Ry :2P 004: 2P -378.049142674 Ry :3S 004: 3S -90.137286857 Ry :3PP004: 3P* -79.674844422 Ry :3P 004: 3P -74.261379229 Ry :3DD004: 3D* -55.838243009 Ry :3D 004: 3D -54.682947075 Ry :4S 004: 4S -16.849699745 Ry :4PP004: 4P* -13.046198722 Ry :4P 004: 4P -11.908716895 Ry :4DD004: 4D* -5.687426975 Ry :4D 004: 4D -5.494328752 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102035 0.000000 14798.373320 14804.475355 :RTO002: 2 6.100280 0.000000 14798.377436 14804.477716 :RTO003: 3 40.484012 0.000000 34820.809906 34861.293918 :RTO004: 4 272.520987 0.000000 320142.193201 320414.714188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4211920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0548352 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120486 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00242 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4193169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545948 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001709 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000601 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000531 :DIS : CHARGE DISTANCE ( 0.0001709 for atom 2 spin 1) 0.0000955 :BIG check (qbig,qrms,qtot) 0.570D-04 0.755D-04 0.955D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59083 DISTAN 0.190D-03 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.905D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Bounds 0.310D+00 0.200D+00 0.226D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.106 RED 0.585 PRED 0.427 NEXT 0.443 :INFO : DMIXM and Projections 0.200D+00 0.443D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.947D-04 ANGLE= 18.6 DEGREES :DIRB : |BROYD|= 0.577D-03 |PRATT|= 0.460D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4190716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120357 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96174485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.101 -67.098 0.626 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.626 0.000 -67.098 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.626000000 0.000000000 -67.098000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.01105 *10**21 V / m**2 V20 TOT/SRF= 0.87560 -0.02723 V22 TOT/SRF= -0.28450 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79003 0.00000 0.00000 -0.79003 0.00000 0.00000 0.00000 -0.22102 0.00000 0.00000 -0.22102 0.00000 0.00000 0.00000 1.01105 0.00000 0.00000 1.01105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56279 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88608 *10**21 V / m**2 V20 TOT/SRF= 0.76737 -0.02750 V22 TOT/SRF= -0.26863 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71167 0.00000 0.00000 -0.71167 0.00000 0.00000 0.00000 -0.17441 0.00000 0.00000 -0.17441 0.00000 0.00000 0.00000 0.88608 0.00000 0.00000 0.88608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60633 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29431E+00 :EFG003: EFG = 0.49661 *10**21 V / m**2 V20 TOT/SRF= -0.22893 0.00132 V22 TOT/SRF= -0.36442 -0.00627 V22M TOT/SRF= -0.00314 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23225 -0.00314 0.00000 -0.23226 0.00000 0.00000 -0.00314 0.49660 0.00000 0.00000 0.49661 0.00000 0.00000 0.00000 -0.26435 0.00000 0.00000 -0.26435 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0043 0.0000 0.0043 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.06462 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82148 *10**21 V / m**2 V20 TOT/SRF= 3.81378 0.02134 V22 TOT/SRF= -6.61958 -0.03670 V22M TOT/SRF= 0.01294 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82147 0.01294 0.00000 -8.82148 0.00000 0.00000 0.01294 4.41769 0.00000 0.00000 4.41770 0.00000 0.00000 0.00000 4.40378 0.00000 0.00000 4.40378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.559 -459.558 0.659 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746267E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748546E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434385E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434385E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152044E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152044E-04 :DEN : DENSITY INTEGRALS = -24452.59840891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13522 -0.35703 -0.77818 v5,v5c,v5x -1.13522 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60367 -0.80957 v5,v5c,v5x -1.41323 -0.60367 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839528 -3.3833094 -3.3824300 -3.3817981 -3.3781716 :EIG00006: -3.3776691 -3.3766390 -3.3761565 -3.3732686 -3.3726876 :EIG00011: -3.3725499 -3.3720093 -2.0353423 -2.0352524 -2.0351507 :EIG00016: -2.0351252 -2.0351187 -2.0350452 -2.0349831 -2.0349667 :EIG00021: -2.0349580 -2.0349517 -2.0347454 -2.0347427 -2.0342568 :EIG00026: -2.0342484 -2.0341812 -2.0340453 -2.0339755 -2.0339336 :EIG00031: -2.0338538 -2.0338336 -1.4882227 -1.4786735 -0.4310143 :EIG00036: -0.4304638 -0.4254720 -0.3859227 -0.3802559 -0.3802540 :EIG00041: -0.3410188 -0.2409882 -0.2236397 -0.2037389 0.1553531 :EIG00046: 0.1717028 0.1820053 0.2744873 0.2864451 0.2876655 :EIG00051: 0.2957195 0.2991513 0.3256664 0.3387484 0.3547423 :EIG00056: 0.3549511 0.3704950 0.3714562 0.3836742 0.3881677 :EIG00061: 0.4290957 0.4315741 0.4340745 0.4406573 0.4528696 :EIG00066: 0.4546699 0.4723340 0.4733228 0.4921922 0.4931318 :EIG00071: 0.5145588 0.5360716 0.5458128 0.5882478 0.6940486 :EIG00076: 0.7002208 0.7010954 0.7539444 0.7669195 0.8230810 :EIG00081: 0.8281636 0.8539358 0.8792339 0.9341996 0.9344195 :EIG00086: 0.9371130 0.9404644 0.9517061 0.9726085 0.9806824 :EIG00091: 1.0274128 1.0996192 1.0997170 1.1026747 1.1053110 :EIG00096: 1.1242360 1.1335949 1.1538770 1.1547061 1.1565004 :EIG00101: 1.1598974 1.1622123 1.1622402 1.1743317 1.1779847 :EIG00106: 1.1809534 1.1890078 1.2082301 1.2084568 1.2379154 :EIG00111: 1.2605196 1.2727410 1.3129485 1.3776812 1.3776940 :EIG00116: 1.4451295 1.4465953 1.4822585 1.5005584 1.5060273 :EIG00121: 1.5098033 1.5308380 1.5425092 1.5609548 1.5612455 :EIG00126: 1.5634414 1.6005358 1.6140991 1.6341829 1.6398046 :EIG00131: 1.7238515 1.7310291 1.7606487 1.7961931 1.8691990 :EIG00136: 1.8802222 1.9238198 1.9355714 1.9372320 1.9981250 :EIG00141: 1.9982662 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386988 0.417403 2.00000000 :BAN00061: 61 0.399778 0.432206 2.00000000 :BAN00062: 62 0.414083 0.435170 2.00000000 :BAN00063: 63 0.416390 0.449115 2.00000000 :BAN00064: 64 0.417546 0.454355 2.00000000 :BAN00065: 65 0.425390 0.469656 2.00000000 :BAN00066: 66 0.426857 0.472426 2.00000000 :BAN00067: 67 0.436824 0.479789 2.00000000 :BAN00068: 68 0.437464 0.495740 1.93463839 :BAN00069: 69 0.478013 0.569814 0.06345785 :BAN00070: 70 0.483446 0.574669 0.00190376 :BAN00071: 71 0.508119 0.598829 0.00000000 :BAN00072: 72 0.514542 0.605015 0.00000000 :BAN00073: 73 0.535741 0.632041 0.00000000 :BAN00074: 74 0.545715 0.634374 0.00000000 :BAN00075: 75 0.585174 0.694049 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2910 0.0264 2.1515 2.1557 2.1236 1.1344 1.0587 1.0312 1.0970 0.9697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3392 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3688 0.2882 5.2153 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.00041 0.35590 0.64451 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0969 0.0264 2.1552 2.1504 2.1210 1.4486 1.2862 1.5204 1.3998 1.4419 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0213 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60668 -0.73780 1.34448 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588410.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5709 0.2899 0.0576 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.23081 2.79990 0.49395 -0.26314 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059961 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1905 0.2851 0.2000 0.3437 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77135 -0.86444 4.39624 4.37511 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.922397130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137938312 Ry :2S 001: 2S -59.077918895 Ry :2PP001: 2P* -50.879199707 Ry :2P 001: 2P -49.964058009 Ry :3S 001: 3S -5.842330684 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138091109 Ry :2S 002: 2S -59.078078250 Ry :2PP002: 2P* -50.879361228 Ry :2P 002: 2P -49.964219264 Ry :3S 002: 3S -5.842303686 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.445 392.445 -0.070 0.000 :1S 003: 1S -858.597094908 Ry :2S 003: 2S -108.076690899 Ry :2PP003: 2P* -96.557188136 Ry :2P 003: 2P -93.875421124 Ry :3S 003: 3S -12.950653637 Ry :3PP003: 3P* -9.080242155 Ry :3P 003: 3P -8.710246508 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446251461 Ry :2S 004: 2S -430.952433292 Ry :2PP004: 2P* -406.070376744 Ry :2P 004: 2P -378.049147141 Ry :3S 004: 3S -90.137295870 Ry :3PP004: 3P* -79.674853234 Ry :3P 004: 3P -74.261388229 Ry :3DD004: 3D* -55.838251420 Ry :3D 004: 3D -54.682955556 Ry :4S 004: 4S -16.849711629 Ry :4PP004: 4P* -13.046210648 Ry :4P 004: 4P -11.908728910 Ry :4DD004: 4D* -5.687439056 Ry :4D 004: 4D -5.494340853 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101992 0.000000 14798.373488 14804.475480 :RTO002: 2 6.100261 0.000000 14798.377274 14804.477535 :RTO003: 3 40.484027 0.000000 34820.810057 34861.294084 :RTO004: 4 272.521316 0.000000 320142.192685 320414.714001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4213451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0542713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547343 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120663 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00240 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4190716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120357 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000433 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000332 :DIS : CHARGE DISTANCE ( 0.0001379 for atom 1 spin 1) 0.0000666 :BIG check (qbig,qrms,qtot) 0.460D-04 0.543D-04 0.666D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59064 DISTAN 0.101D-03 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.662D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Bounds 0.277D+00 0.200D+00 0.421D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.211 RED 0.723 PRED 0.443 NEXT 0.238 :INFO : DMIXM and Projections 0.200D+00 0.238D+00 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.522D-04 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.333D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4189630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120484 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96171480 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.116 -67.113 0.589 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.589 0.000 -67.113 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.589000000 0.000000000 -67.113000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 1.00731 *10**21 V / m**2 V20 TOT/SRF= 0.87236 -0.02723 V22 TOT/SRF= -0.28425 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78791 0.00000 0.00000 -0.78791 0.00000 0.00000 0.00000 -0.21940 0.00000 0.00000 -0.21940 0.00000 0.00000 0.00000 1.00731 0.00000 0.00000 1.00731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56438 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51356E+00 :EFG002: EFG = 0.88595 *10**21 V / m**2 V20 TOT/SRF= 0.76725 -0.02751 V22 TOT/SRF= -0.27076 -0.00085 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71373 0.00000 0.00000 -0.71373 0.00000 0.00000 0.00000 -0.17221 0.00000 0.00000 -0.17221 0.00000 0.00000 0.00000 0.88595 0.00000 0.00000 0.88595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61123 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49834 *10**21 V / m**2 V20 TOT/SRF= -0.22964 0.00131 V22 TOT/SRF= -0.36573 -0.00627 V22M TOT/SRF= -0.00362 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23315 -0.00362 0.00000 -0.23317 0.00000 0.00000 -0.00362 0.49832 0.00000 0.00000 0.49834 0.00000 0.00000 0.00000 -0.26517 0.00000 0.00000 -0.26517 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0050 0.0000 0.0050 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06421 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82119 *10**21 V / m**2 V20 TOT/SRF= 3.81268 0.02133 V22 TOT/SRF= -6.61993 -0.03670 V22M TOT/SRF= 0.01232 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82118 0.01232 0.00000 -8.82119 0.00000 0.00000 0.01232 4.41868 0.00000 0.00000 4.41869 0.00000 0.00000 0.00000 4.40251 0.00000 0.00000 4.40251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.517 -459.516 0.541 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434620E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151802E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151802E-04 :DEN : DENSITY INTEGRALS = -24452.59448344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35704 -0.35704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13522 -0.35704 -0.77818 v5,v5c,v5x -1.13522 -0.35704 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60367 -0.80956 v5,v5c,v5x -1.41323 -0.60367 -0.80956 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839636 -3.3833228 -3.3824403 -3.3818084 -3.3781821 :EIG00006: -3.3776830 -3.3766498 -3.3761673 -3.3732791 -3.3726983 :EIG00011: -3.3725531 -3.3720123 -2.0353542 -2.0352640 -2.0351625 :EIG00016: -2.0351371 -2.0351306 -2.0350570 -2.0349948 -2.0349784 :EIG00021: -2.0349696 -2.0349634 -2.0347572 -2.0347545 -2.0342686 :EIG00026: -2.0342603 -2.0341931 -2.0340572 -2.0339871 -2.0339453 :EIG00031: -2.0338655 -2.0338453 -1.4882266 -1.4786774 -0.4310172 :EIG00036: -0.4304673 -0.4254754 -0.3859261 -0.3802588 -0.3802577 :EIG00041: -0.3410232 -0.2409927 -0.2236443 -0.2037435 0.1553479 :EIG00046: 0.1716981 0.1820004 0.2744797 0.2864389 0.2876598 :EIG00051: 0.2957151 0.2991468 0.3256568 0.3387419 0.3547373 :EIG00056: 0.3549456 0.3704890 0.3714478 0.3836675 0.3881610 :EIG00061: 0.4290895 0.4315695 0.4340677 0.4406482 0.4528619 :EIG00066: 0.4546624 0.4723228 0.4733149 0.4921860 0.4931254 :EIG00071: 0.5145477 0.5360636 0.5458028 0.5882452 0.6940432 :EIG00076: 0.7002153 0.7010902 0.7539405 0.7669152 0.8230774 :EIG00081: 0.8281591 0.8539313 0.8792277 0.9341958 0.9344164 :EIG00086: 0.9371094 0.9404601 0.9517034 0.9726052 0.9806776 :EIG00091: 1.0274087 1.0996141 1.0997123 1.1026723 1.1053079 :EIG00096: 1.1242309 1.1335898 1.1538714 1.1547006 1.1564951 :EIG00101: 1.1598921 1.1622070 1.1622350 1.1743288 1.1779792 :EIG00106: 1.1809477 1.1890018 1.2082253 1.2084527 1.2379101 :EIG00111: 1.2605154 1.2727362 1.3129446 1.3776758 1.3776888 :EIG00116: 1.4451247 1.4465910 1.4822544 1.5005544 1.5060225 :EIG00121: 1.5097990 1.5308331 1.5425048 1.5609492 1.5612404 :EIG00126: 1.5634360 1.6005318 1.6140935 1.6341781 1.6398002 :EIG00131: 1.7238480 1.7310243 1.7606445 1.7961886 1.8691954 :EIG00136: 1.8802180 1.9238140 1.9355672 1.9372281 1.9981210 :EIG00141: 1.9982626 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386981 0.417396 2.00000000 :BAN00061: 61 0.399771 0.432199 2.00000000 :BAN00062: 62 0.414081 0.435164 2.00000000 :BAN00063: 63 0.416381 0.449107 2.00000000 :BAN00064: 64 0.417535 0.454347 2.00000000 :BAN00065: 65 0.425382 0.469648 2.00000000 :BAN00066: 66 0.426850 0.472415 2.00000000 :BAN00067: 67 0.436817 0.479781 2.00000000 :BAN00068: 68 0.437458 0.495733 1.93463722 :BAN00069: 69 0.478005 0.569808 0.06346865 :BAN00070: 70 0.483440 0.574663 0.00190450 :BAN00071: 71 0.508113 0.598824 0.00000000 :BAN00072: 72 0.514531 0.605010 0.00000000 :BAN00073: 73 0.535731 0.632035 0.00000000 :BAN00074: 74 0.545707 0.634367 0.00000000 :BAN00075: 75 0.585167 0.694043 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2912 0.0264 2.1515 2.1557 2.1236 1.1344 1.0588 1.0312 1.0971 0.9698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3688 0.2882 5.2156 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.00212 0.35497 0.64715 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0968 0.0264 2.1552 2.1504 2.1210 1.4486 1.2862 1.5203 1.3998 1.4419 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0212 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60663 -0.73923 1.34586 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588310.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5708 0.2899 0.0576 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.23068 2.79960 0.49364 -0.26296 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059940 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1905 0.2851 0.2000 0.3437 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77146 -0.86433 4.39627 4.37520 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.923509423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137966854 Ry :2S 001: 2S -59.077944439 Ry :2PP001: 2P* -50.879225542 Ry :2P 001: 2P -49.964083810 Ry :3S 001: 3S -5.842348541 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138079639 Ry :2S 002: 2S -59.078072006 Ry :2PP002: 2P* -50.879354132 Ry :2P 002: 2P -49.964212244 Ry :3S 002: 3S -5.842306027 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.420 392.420 -0.004 0.000 :1S 003: 1S -858.597119008 Ry :2S 003: 2S -108.076712170 Ry :2PP003: 2P* -96.557209969 Ry :2P 003: 2P -93.875442882 Ry :3S 003: 3S -12.950666099 Ry :3PP003: 3P* -9.080254512 Ry :3P 003: 3P -8.710258677 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446269756 Ry :2S 004: 2S -430.952449399 Ry :2PP004: 2P* -406.070393292 Ry :2P 004: 2P -378.049163539 Ry :3S 004: 3S -90.137308502 Ry :3PP004: 3P* -79.674866047 Ry :3P 004: 3P -74.261400860 Ry :3DD004: 3D* -55.838264512 Ry :3D 004: 3D -54.682968586 Ry :4S 004: 4S -16.849720213 Ry :4PP004: 4P* -13.046219092 Ry :4P 004: 4P -11.908737155 Ry :4DD004: 4D* -5.687446880 Ry :4D 004: 4D -5.494348612 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101976 0.000000 14798.373720 14804.475696 :RTO002: 2 6.100260 0.000000 14798.377090 14804.477350 :RTO003: 3 40.484052 0.000000 34820.810343 34861.294395 :RTO004: 4 272.521395 0.000000 320142.193309 320414.714704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4212346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120592 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00234 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4189630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120484 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0000511 for atom 2 spin 1) 0.0000258 :BIG check (qbig,qrms,qtot) 0.170D-04 0.223D-04 0.258D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59079 DISTAN 0.472D-04 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.282D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Bounds 0.400D+00 0.200D+00 0.254D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.319 RED 0.427 PRED 0.238 NEXT 0.394 :INFO : DMIXM and Projections 0.200D+00 0.394D+00 :DIRP : |BROYD|= 0.625D-04 |PRATT|= 0.251D-04 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.143D-03 ANGLE= 60.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4189208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546509 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120539 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96172080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.098 -67.096 0.537 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.537 0.000 -67.096 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.537000000 0.000000000 -67.096000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00664 *10**21 V / m**2 V20 TOT/SRF= 0.87177 -0.02723 V22 TOT/SRF= -0.28436 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78768 0.00000 0.00000 -0.78768 0.00000 0.00000 0.00000 -0.21895 0.00000 0.00000 -0.21895 0.00000 0.00000 0.00000 1.00664 0.00000 0.00000 1.00664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56498 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51356E+00 :EFG002: EFG = 0.88642 *10**21 V / m**2 V20 TOT/SRF= 0.76767 -0.02750 V22 TOT/SRF= -0.27132 -0.00085 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71453 0.00000 0.00000 -0.71453 0.00000 0.00000 0.00000 -0.17189 0.00000 0.00000 -0.17189 0.00000 0.00000 0.00000 0.88642 0.00000 0.00000 0.88642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61217 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49881 *10**21 V / m**2 V20 TOT/SRF= -0.22984 0.00131 V22 TOT/SRF= -0.36609 -0.00627 V22M TOT/SRF= -0.00377 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23340 -0.00377 0.00000 -0.23342 0.00000 0.00000 -0.00377 0.49879 0.00000 0.00000 0.49881 0.00000 0.00000 0.00000 -0.26539 0.00000 0.00000 -0.26539 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0052 0.0000 0.0052 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06410 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82102 *10**21 V / m**2 V20 TOT/SRF= 3.81247 0.02133 V22 TOT/SRF= -6.61988 -0.03670 V22M TOT/SRF= 0.01220 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82101 0.01220 0.00000 -8.82102 0.00000 0.00000 0.01220 4.41874 0.00000 0.00000 4.41876 0.00000 0.00000 0.00000 4.40226 0.00000 0.00000 4.40226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.419 -459.419 0.551 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748686E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434666E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434666E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151693E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151693E-04 :DEN : DENSITY INTEGRALS = -24452.59389532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13521 -0.35703 -0.77818 v5,v5c,v5x -1.13521 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60367 -0.80956 v5,v5c,v5x -1.41323 -0.60367 -0.80956 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839624 -3.3833212 -3.3824383 -3.3818064 -3.3781810 :EIG00006: -3.3776814 -3.3766478 -3.3761653 -3.3732770 -3.3726962 :EIG00011: -3.3725526 -3.3720120 -2.0353532 -2.0352630 -2.0351616 :EIG00016: -2.0351361 -2.0351296 -2.0350561 -2.0349939 -2.0349774 :EIG00021: -2.0349687 -2.0349624 -2.0347562 -2.0347536 -2.0342677 :EIG00026: -2.0342594 -2.0341921 -2.0340562 -2.0339862 -2.0339444 :EIG00031: -2.0338645 -2.0338443 -1.4882318 -1.4786827 -0.4310221 :EIG00036: -0.4304721 -0.4254793 -0.3859306 -0.3802638 -0.3802626 :EIG00041: -0.3410227 -0.2409926 -0.2236438 -0.2037438 0.1553485 :EIG00046: 0.1716975 0.1820012 0.2744806 0.2864398 0.2876607 :EIG00051: 0.2957140 0.2991464 0.3256587 0.3387424 0.3547379 :EIG00056: 0.3549464 0.3704902 0.3714487 0.3836687 0.3881622 :EIG00061: 0.4290895 0.4315693 0.4340685 0.4406491 0.4528632 :EIG00066: 0.4546640 0.4723245 0.4733155 0.4921867 0.4931264 :EIG00071: 0.5145495 0.5360651 0.5458039 0.5882415 0.6940427 :EIG00076: 0.7002150 0.7010898 0.7539396 0.7669141 0.8230750 :EIG00081: 0.8281574 0.8539307 0.8792282 0.9341936 0.9344142 :EIG00086: 0.9371070 0.9404576 0.9516993 0.9726029 0.9806773 :EIG00091: 1.0274043 1.0996091 1.0997072 1.1026679 1.1053069 :EIG00096: 1.1242261 1.1335842 1.1538655 1.1546964 1.1564892 :EIG00101: 1.1598867 1.1622022 1.1622302 1.1743255 1.1779731 :EIG00106: 1.1809413 1.1889960 1.2082246 1.2084520 1.2379056 :EIG00111: 1.2605134 1.2727352 1.3129424 1.3776735 1.3776864 :EIG00116: 1.4451227 1.4465904 1.4822537 1.5005538 1.5060204 :EIG00121: 1.5097987 1.5308320 1.5425033 1.5609462 1.5612373 :EIG00126: 1.5634364 1.6005313 1.6140900 1.6341783 1.6398012 :EIG00131: 1.7238463 1.7310218 1.7606431 1.7961885 1.8691945 :EIG00136: 1.8802174 1.9238116 1.9355660 1.9372267 1.9981202 :EIG00141: 1.9982617 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386983 0.417397 2.00000000 :BAN00061: 61 0.399771 0.432200 2.00000000 :BAN00062: 62 0.414082 0.435164 2.00000000 :BAN00063: 63 0.416382 0.449108 2.00000000 :BAN00064: 64 0.417537 0.454349 2.00000000 :BAN00065: 65 0.425383 0.469649 2.00000000 :BAN00066: 66 0.426851 0.472417 2.00000000 :BAN00067: 67 0.436818 0.479782 2.00000000 :BAN00068: 68 0.437459 0.495734 1.93463782 :BAN00069: 69 0.478006 0.569807 0.06345893 :BAN00070: 70 0.483441 0.574662 0.00190286 :BAN00071: 71 0.508114 0.598823 0.00000000 :BAN00072: 72 0.514533 0.605009 0.00000000 :BAN00073: 73 0.535732 0.632035 0.00000000 :BAN00074: 74 0.545709 0.634368 0.00000000 :BAN00075: 75 0.585167 0.694043 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152505 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2912 0.0264 2.1515 2.1557 2.1236 1.1344 1.0588 1.0312 1.0971 0.9698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3688 0.2882 5.2155 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.00217 0.35485 0.64732 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0968 0.0264 2.1552 2.1504 2.1210 1.4486 1.2862 1.5203 1.3998 1.4419 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0212 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60646 -0.73931 1.34577 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588410.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5708 0.2899 0.0576 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.23068 2.79964 0.49367 -0.26299 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059951 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1905 0.2851 0.2000 0.3437 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77147 -0.86437 4.39629 4.37518 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.923470890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137959871 Ry :2S 001: 2S -59.077939121 Ry :2PP001: 2P* -50.879219929 Ry :2P 001: 2P -49.964078222 Ry :3S 001: 3S -5.842345918 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138077761 Ry :2S 002: 2S -59.078071329 Ry :2PP002: 2P* -50.879353288 Ry :2P 002: 2P -49.964211414 Ry :3S 002: 3S -5.842305670 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.364 392.364 -0.011 0.000 :1S 003: 1S -858.597116944 Ry :2S 003: 2S -108.076710374 Ry :2PP003: 2P* -96.557208114 Ry :2P 003: 2P -93.875441035 Ry :3S 003: 3S -12.950665108 Ry :3PP003: 3P* -9.080253524 Ry :3P 003: 3P -8.710257703 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446282994 Ry :2S 004: 2S -430.952461461 Ry :2PP004: 2P* -406.070405609 Ry :2P 004: 2P -378.049175770 Ry :3S 004: 3S -90.137318377 Ry :3PP004: 3P* -79.674876033 Ry :3P 004: 3P -74.261410737 Ry :3DD004: 3D* -55.838274686 Ry :3D 004: 3D -54.682978721 Ry :4S 004: 4S -16.849727803 Ry :4PP004: 4P* -13.046226606 Ry :4P 004: 4P -11.908744560 Ry :4DD004: 4D* -5.687454066 Ry :4D 004: 4D -5.494355762 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101962 0.000000 14798.373666 14804.475629 :RTO002: 2 6.100243 0.000000 14798.377084 14804.477327 :RTO003: 3 40.484020 0.000000 34820.810321 34861.294341 :RTO004: 4 272.521624 0.000000 320142.193670 320414.715294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4212911 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00235 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4189208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546509 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120539 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000391 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000076 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0000391 for atom 2 spin 1) 0.0000145 :BIG check (qbig,qrms,qtot) 0.130D-04 0.135D-04 0.145D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59084 DISTAN 0.303D-04 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.172D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.343D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Bounds 0.328D+00 0.200D+00 0.405D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.431 RED 0.609 PRED 0.394 NEXT 0.247 :INFO : DMIXM and Projections 0.200D+00 0.247D+00 :DIRP : |BROYD|= 0.462D-04 |PRATT|= 0.166D-04 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.870D-04 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4189168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120564 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96171167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.057 -67.055 0.540 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.540 0.000 -67.055 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.540000000 0.000000000 -67.055000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00660 *10**21 V / m**2 V20 TOT/SRF= 0.87174 -0.02723 V22 TOT/SRF= -0.28452 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78782 0.00000 0.00000 -0.78782 0.00000 0.00000 0.00000 -0.21878 0.00000 0.00000 -0.21878 0.00000 0.00000 0.00000 1.00660 0.00000 0.00000 1.00660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56531 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51356E+00 :EFG002: EFG = 0.88660 *10**21 V / m**2 V20 TOT/SRF= 0.76781 -0.02750 V22 TOT/SRF= -0.27160 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71490 0.00000 0.00000 -0.71490 0.00000 0.00000 0.00000 -0.17170 0.00000 0.00000 -0.17170 0.00000 0.00000 0.00000 0.88660 0.00000 0.00000 0.88660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61268 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49892 *10**21 V / m**2 V20 TOT/SRF= -0.22985 0.00132 V22 TOT/SRF= -0.36620 -0.00627 V22M TOT/SRF= -0.00384 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23349 -0.00384 0.00000 -0.23351 0.00000 0.00000 -0.00384 0.49890 0.00000 0.00000 0.49892 0.00000 0.00000 0.00000 -0.26540 0.00000 0.00000 -0.26540 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0052 0.0000 0.0052 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06392 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82089 *10**21 V / m**2 V20 TOT/SRF= 3.81258 0.02133 V22 TOT/SRF= -6.61969 -0.03669 V22M TOT/SRF= 0.01224 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82088 0.01224 0.00000 -8.82089 0.00000 0.00000 0.01224 4.41849 0.00000 0.00000 4.41850 0.00000 0.00000 0.00000 4.40239 0.00000 0.00000 4.40239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.372 -459.371 0.563 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748670E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434655E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434655E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151630E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151630E-04 :DEN : DENSITY INTEGRALS = -24452.59349757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13521 -0.35703 -0.77818 v5,v5c,v5x -1.13521 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60366 -0.80956 v5,v5c,v5x -1.41323 -0.60366 -0.80956 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839661 -3.3833243 -3.3824413 -3.3818094 -3.3781848 :EIG00006: -3.3776844 -3.3766507 -3.3761682 -3.3732797 -3.3726988 :EIG00011: -3.3725569 -3.3720162 -2.0353517 -2.0352616 -2.0351600 :EIG00016: -2.0351346 -2.0351281 -2.0350547 -2.0349926 -2.0349760 :EIG00021: -2.0349672 -2.0349610 -2.0347549 -2.0347522 -2.0342663 :EIG00026: -2.0342579 -2.0341907 -2.0340548 -2.0339848 -2.0339429 :EIG00031: -2.0338631 -2.0338429 -1.4882319 -1.4786828 -0.4310222 :EIG00036: -0.4304717 -0.4254796 -0.3859310 -0.3802640 -0.3802622 :EIG00041: -0.3410227 -0.2409924 -0.2236437 -0.2037438 0.1553480 :EIG00046: 0.1716971 0.1820000 0.2744792 0.2864380 0.2876589 :EIG00051: 0.2957141 0.2991456 0.3256564 0.3387414 0.3547366 :EIG00056: 0.3549455 0.3704883 0.3714463 0.3836662 0.3881598 :EIG00061: 0.4290874 0.4315693 0.4340657 0.4406469 0.4528601 :EIG00066: 0.4546612 0.4723217 0.4733137 0.4921844 0.4931245 :EIG00071: 0.5145467 0.5360625 0.5458014 0.5882415 0.6940423 :EIG00076: 0.7002139 0.7010887 0.7539394 0.7669131 0.8230746 :EIG00081: 0.8281568 0.8539295 0.8792270 0.9341936 0.9344137 :EIG00086: 0.9371071 0.9404572 0.9516995 0.9726024 0.9806764 :EIG00091: 1.0274043 1.0996090 1.0997069 1.1026681 1.1053061 :EIG00096: 1.1242257 1.1335839 1.1538654 1.1546959 1.1564887 :EIG00101: 1.1598862 1.1622019 1.1622298 1.1743253 1.1779725 :EIG00106: 1.1809410 1.1889958 1.2082244 1.2084514 1.2379055 :EIG00111: 1.2605133 1.2727350 1.3129425 1.3776733 1.3776860 :EIG00116: 1.4451224 1.4465902 1.4822534 1.5005530 1.5060200 :EIG00121: 1.5097988 1.5308314 1.5425029 1.5609458 1.5612366 :EIG00126: 1.5634355 1.6005306 1.6140893 1.6341776 1.6398007 :EIG00131: 1.7238457 1.7310210 1.7606425 1.7961883 1.8691940 :EIG00136: 1.8802170 1.9238114 1.9355658 1.9372262 1.9981197 :EIG00141: 1.9982608 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386981 0.417395 2.00000000 :BAN00061: 61 0.399769 0.432197 2.00000000 :BAN00062: 62 0.414079 0.435162 2.00000000 :BAN00063: 63 0.416380 0.449106 2.00000000 :BAN00064: 64 0.417534 0.454346 2.00000000 :BAN00065: 65 0.425381 0.469647 2.00000000 :BAN00066: 66 0.426848 0.472414 2.00000000 :BAN00067: 67 0.436816 0.479780 2.00000000 :BAN00068: 68 0.437456 0.495732 1.93463754 :BAN00069: 69 0.478004 0.569806 0.06346039 :BAN00070: 70 0.483439 0.574661 0.00190208 :BAN00071: 71 0.508112 0.598822 0.00000000 :BAN00072: 72 0.514530 0.605008 0.00000000 :BAN00073: 73 0.535729 0.632034 0.00000000 :BAN00074: 74 0.545706 0.634366 0.00000000 :BAN00075: 75 0.585166 0.694042 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.152500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4308 5.2912 0.0264 2.1515 2.1557 2.1236 1.1344 1.0588 1.0312 1.0971 0.9698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2524 0.3688 0.2882 5.2155 0.4255 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.00199 0.35493 0.64707 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.949322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.0968 0.0264 2.1552 2.1504 2.1210 1.4486 1.2862 1.5203 1.3998 1.4419 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3647 0.2892 7.0212 0.3990 0.0201 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.60631 -0.73937 1.34567 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588310.0172 0.0103 0.5294 0.5280 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5708 0.2899 0.0576 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.23059 2.79975 0.49368 -0.26309 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059948 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1905 0.2851 0.2000 0.3437 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77147 -0.86439 4.39634 4.37514 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.923576638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1188944358 = 26.5336799318 sum_i Sigma_oo(i)*n(i)/2= 82.9503014513 *n/2= 83.361687332 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2332443851 = 26.5474045217 sum_i Sigma_oo(i)*n(i)/2= 83.1447125235 *n/2= 83.5105849523 :EORB -1.25243662831 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137956015 Ry :2S 001: 2S -59.077938237 Ry :2PP001: 2P* -50.879218638 Ry :2P 001: 2P -49.964076966 Ry :3S 001: 3S -5.842347722 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138083582 Ry :2S 002: 2S -59.078077595 Ry :2PP002: 2P* -50.879359521 Ry :2P 002: 2P -49.964217649 Ry :3S 002: 3S -5.842310541 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.333 392.333 -0.017 0.000 :1S 003: 1S -858.597114305 Ry :2S 003: 2S -108.076707920 Ry :2PP003: 2P* -96.557205614 Ry :2P 003: 2P -93.875438541 Ry :3S 003: 3S -12.950663592 Ry :3PP003: 3P* -9.080252019 Ry :3P 003: 3P -8.710256220 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446291409 Ry :2S 004: 2S -430.952468384 Ry :2PP004: 2P* -406.070412872 Ry :2P 004: 2P -378.049182919 Ry :3S 004: 3S -90.137322279 Ry :3PP004: 3P* -79.674880084 Ry :3P 004: 3P -74.261414645 Ry :3DD004: 3D* -55.838279003 Ry :3D 004: 3D -54.682982987 Ry :4S 004: 4S -16.849729104 Ry :4PP004: 4P* -13.046227843 Ry :4P 004: 4P -11.908745694 Ry :4DD004: 4D* -5.687455037 Ry :4D 004: 4D -5.494356702 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101972 0.000000 14798.373596 14804.475568 :RTO002: 2 6.100248 0.000000 14798.377117 14804.477365 :RTO003: 3 40.483997 0.000000 34820.810293 34861.294290 :RTO004: 4 272.521594 0.000000 320142.194103 320414.715697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4212458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120541 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00236 0.99999 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4189168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120564 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000020 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0000124 for atom 2 spin 1) 0.0000048 :BIG check (qbig,qrms,qtot) 0.413D-05 0.440D-05 0.477D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59090 DISTAN 0.140D-04 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.616D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.351D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Bounds 0.400D+00 0.200D+00 0.362D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 0.364 PRED 0.247 NEXT 0.277 :INFO : DMIXM and Projections 0.200D+00 0.277D+00 :DIRP : |BROYD|= 0.195D-04 |PRATT|= 0.792D-05 ANGLE= 11.2 DEGREES :DIRB : |BROYD|= 0.397D-04 |PRATT|= 0.317D-04 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4189075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546505 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120568 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96172149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.040 -67.038 0.546 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.546 0.000 -67.038 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.546000000 0.000000000 -67.038000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 1.00656 *10**21 V / m**2 V20 TOT/SRF= 0.87171 -0.02723 V22 TOT/SRF= -0.28459 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78787 0.00000 0.00000 -0.78787 0.00000 0.00000 0.00000 -0.21869 0.00000 0.00000 -0.21869 0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 1.00656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56548 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51356E+00 :EFG002: EFG = 0.88675 *10**21 V / m**2 V20 TOT/SRF= 0.76795 -0.02750 V22 TOT/SRF= -0.27158 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71496 0.00000 0.00000 -0.71496 0.00000 0.00000 0.00000 -0.17180 0.00000 0.00000 -0.17180 0.00000 0.00000 0.00000 0.88675 0.00000 0.00000 0.88675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61252 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49901 *10**21 V / m**2 V20 TOT/SRF= -0.22990 0.00132 V22 TOT/SRF= -0.36625 -0.00627 V22M TOT/SRF= -0.00387 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23352 -0.00387 0.00000 -0.23354 0.00000 0.00000 -0.00387 0.49899 0.00000 0.00000 0.49901 0.00000 0.00000 0.00000 -0.26547 0.00000 0.00000 -0.26547 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06399 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82083 *10**21 V / m**2 V20 TOT/SRF= 3.81259 0.02133 V22 TOT/SRF= -6.61961 -0.03669 V22M TOT/SRF= 0.01226 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82081 0.01226 0.00000 -8.82083 0.00000 0.00000 0.01226 4.41841 0.00000 0.00000 4.41842 0.00000 0.00000 0.00000 4.40240 0.00000 0.00000 4.40240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.378 -459.378 0.559 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746624E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746624E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748659E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434647E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434647E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151597E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151597E-04 :DEN : DENSITY INTEGRALS = -24452.59357760 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13521 -0.35703 -0.77818 v5,v5c,v5x -1.13521 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60366 -0.80956 v5,v5c,v5x -1.41323 -0.60366 -0.80956 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839655 -3.3833237 -3.3824407 -3.3818088 -3.3781842 :EIG00006: -3.3776838 -3.3766501 -3.3761676 -3.3732793 -3.3726984 :EIG00011: -3.3725564 -3.3720158 -2.0353525 -2.0352624 -2.0351608 :EIG00016: -2.0351353 -2.0351288 -2.0350555 -2.0349933 -2.0349767 :EIG00021: -2.0349680 -2.0349617 -2.0347557 -2.0347530 -2.0342671 :EIG00026: -2.0342587 -2.0341914 -2.0340555 -2.0339855 -2.0339436 :EIG00031: -2.0338639 -2.0338436 -1.4882317 -1.4786826 -0.4310221 :EIG00036: -0.4304715 -0.4254797 -0.3859310 -0.3802638 -0.3802619 :EIG00041: -0.3410234 -0.2409931 -0.2236444 -0.2037444 0.1553476 :EIG00046: 0.1716969 0.1819996 0.2744791 0.2864379 0.2876587 :EIG00051: 0.2957138 0.2991451 0.3256566 0.3387411 0.3547362 :EIG00056: 0.3549452 0.3704883 0.3714464 0.3836663 0.3881598 :EIG00061: 0.4290875 0.4315688 0.4340659 0.4406470 0.4528603 :EIG00066: 0.4546614 0.4723220 0.4733138 0.4921844 0.4931245 :EIG00071: 0.5145472 0.5360628 0.5458017 0.5882414 0.6940420 :EIG00076: 0.7002137 0.7010885 0.7539390 0.7669130 0.8230744 :EIG00081: 0.8281567 0.8539293 0.8792268 0.9341935 0.9344134 :EIG00086: 0.9371070 0.9404570 0.9516996 0.9726021 0.9806761 :EIG00091: 1.0274043 1.0996093 1.0997071 1.1026682 1.1053057 :EIG00096: 1.1242259 1.1335841 1.1538658 1.1546960 1.1564890 :EIG00101: 1.1598864 1.1622021 1.1622299 1.1743252 1.1779727 :EIG00106: 1.1809413 1.1889960 1.2082241 1.2084510 1.2379056 :EIG00111: 1.2605131 1.2727346 1.3129423 1.3776732 1.3776858 :EIG00116: 1.4451221 1.4465898 1.4822530 1.5005526 1.5060198 :EIG00121: 1.5097984 1.5308310 1.5425025 1.5609458 1.5612365 :EIG00126: 1.5634352 1.6005302 1.6140892 1.6341771 1.6398002 :EIG00131: 1.7238454 1.7310209 1.7606422 1.7961880 1.8691935 :EIG00136: 1.8802166 1.9238112 1.9355653 1.9372259 1.9981193 :EIG00141: 1.9982604 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386981 0.417395 2.00000000 :BAN00061: 61 0.399769 0.432197 2.00000000 :BAN00062: 62 0.414079 0.435162 2.00000000 :BAN00063: 63 0.416380 0.449106 2.00000000 :BAN00064: 64 0.417535 0.454346 2.00000000 :BAN00065: 65 0.425381 0.469647 2.00000000 :BAN00066: 66 0.426848 0.472414 2.00000000 :BAN00067: 67 0.436816 0.479780 2.00000000 :BAN00068: 68 0.437456 0.495732 1.93463787 :BAN00069: 69 0.478004 0.569806 0.06346000 :BAN00070: 70 0.483439 0.574661 0.00190213 :BAN00071: 71 0.508112 0.598822 0.00000000 :BAN00072: 72 0.514531 0.605008 0.00000000 :BAN00073: 73 0.535730 0.632034 0.00000000 :BAN00074: 74 0.545706 0.634366 0.00000000 :BAN00075: 75 0.585166 0.694042 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.165999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3053 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0998 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2296 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00459 0.34838 0.65620 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67719 -0.72936 1.40656 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812035 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21543 2.76833 0.45992 -0.24449 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058980 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77892 -0.86349 4.38951 4.38941 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921873977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137953509 Ry :2S 001: 2S -59.077936482 Ry :2PP001: 2P* -50.879216770 Ry :2P 001: 2P -49.964075108 Ry :3S 001: 3S -5.842347207 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138081162 Ry :2S 002: 2S -59.078075677 Ry :2PP002: 2P* -50.879357519 Ry :2P 002: 2P -49.964215654 Ry :3S 002: 3S -5.842309904 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.336 392.336 -0.015 0.000 :1S 003: 1S -858.597114975 Ry :2S 003: 2S -108.076708580 Ry :2PP003: 2P* -96.557206271 Ry :2P 003: 2P -93.875439199 Ry :3S 003: 3S -12.950664364 Ry :3PP003: 3P* -9.080252790 Ry :3P 003: 3P -8.710256993 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446290380 Ry :2S 004: 2S -430.952467433 Ry :2PP004: 2P* -406.070411908 Ry :2P 004: 2P -378.049181959 Ry :3S 004: 3S -90.137321432 Ry :3PP004: 3P* -79.674879231 Ry :3P 004: 3P -74.261413799 Ry :3DD004: 3D* -55.838278141 Ry :3D 004: 3D -54.682982128 Ry :4S 004: 4S -16.849728466 Ry :4PP004: 4P* -13.046227217 Ry :4P 004: 4P -11.908745082 Ry :4DD004: 4D* -5.687454460 Ry :4D 004: 4D -5.494356131 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102008 0.000000 14798.373566 14804.475574 :RTO002: 2 6.099049 0.000000 14798.377089 14804.476138 :RTO003: 3 40.482537 0.000000 34820.810291 34861.292828 :RTO004: 4 272.512580 0.000000 320142.194073 320414.706653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4125773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527194 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114136 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96160 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4189075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546505 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120568 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006044 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004942 :DIS : CHARGE DISTANCE ( 0.0095896 for atom 1 spin 1) 0.0025285 :BIG check (qbig,qrms,qtot) 0.320D-02 0.308D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59092 DISTAN 0.130D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.396D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.350D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Bounds 0.100D+00 0.200D+00 0.245D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.498 RED ****** PRED 0.277 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.408D-02 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.365D-02 ANGLE= 81.3 DEGREES :DIRB : |BROYD|= 0.369D-03 |PRATT|= 0.105D-01 ANGLE= 87.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4190370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120422 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95815909 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.044 -67.042 0.544 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.544 0.000 -67.042 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.544000000 0.000000000 -67.042000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00807 *10**21 V / m**2 V20 TOT/SRF= 0.87302 -0.02723 V22 TOT/SRF= -0.28460 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78864 0.00000 0.00000 -0.78864 0.00000 0.00000 0.00000 -0.21943 0.00000 0.00000 -0.21943 0.00000 0.00000 0.00000 1.00807 0.00000 0.00000 1.00807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56465 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88651 *10**21 V / m**2 V20 TOT/SRF= 0.76774 -0.02750 V22 TOT/SRF= -0.27034 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71359 0.00000 0.00000 -0.71359 0.00000 0.00000 0.00000 -0.17291 0.00000 0.00000 -0.17291 0.00000 0.00000 0.00000 0.88651 0.00000 0.00000 0.88651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60990 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29431E+00 :EFG003: EFG = 0.49756 *10**21 V / m**2 V20 TOT/SRF= -0.22930 0.00132 V22 TOT/SRF= -0.36516 -0.00627 V22M TOT/SRF= -0.00341 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23278 -0.00341 0.00000 -0.23279 0.00000 0.00000 -0.00341 0.49755 0.00000 0.00000 0.49756 0.00000 0.00000 0.00000 -0.26477 0.00000 0.00000 -0.26477 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0047 0.0000 0.0047 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06427 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82128 *10**21 V / m**2 V20 TOT/SRF= 3.81332 0.02134 V22 TOT/SRF= -6.61964 -0.03669 V22M TOT/SRF= 0.01259 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82126 0.01259 0.00000 -8.82128 0.00000 0.00000 0.01259 4.41803 0.00000 0.00000 4.41804 0.00000 0.00000 0.00000 4.40324 0.00000 0.00000 4.40324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00168 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.426 -459.426 0.589 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434535E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151901E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151901E-04 :DEN : DENSITY INTEGRALS = -24452.59561707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35704 -0.35704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13522 -0.35704 -0.77818 v5,v5c,v5x -1.13522 -0.35704 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60367 -0.80957 v5,v5c,v5x -1.41323 -0.60367 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839605 -3.3833192 -3.3824365 -3.3818046 -3.3781791 :EIG00006: -3.3776794 -3.3766459 -3.3761634 -3.3732750 -3.3726941 :EIG00011: -3.3725528 -3.3720122 -2.0353479 -2.0352580 -2.0351563 :EIG00016: -2.0351308 -2.0351243 -2.0350509 -2.0349888 -2.0349723 :EIG00021: -2.0349636 -2.0349574 -2.0347511 -2.0347485 -2.0342625 :EIG00026: -2.0342541 -2.0341868 -2.0340509 -2.0339811 -2.0339392 :EIG00031: -2.0338594 -2.0338392 -1.4882260 -1.4786768 -0.4310169 :EIG00036: -0.4304662 -0.4254744 -0.3859254 -0.3802586 -0.3802565 :EIG00041: -0.3410198 -0.2409894 -0.2236408 -0.2037404 0.1553513 :EIG00046: 0.1717009 0.1820032 0.2744833 0.2864416 0.2876626 :EIG00051: 0.2957179 0.2991492 0.3256605 0.3387452 0.3547399 :EIG00056: 0.3549489 0.3704921 0.3714508 0.3836702 0.3881636 :EIG00061: 0.4290918 0.4315726 0.4340701 0.4406516 0.4528642 :EIG00066: 0.4546654 0.4723267 0.4733182 0.4921882 0.4931284 :EIG00071: 0.5145514 0.5360667 0.5458062 0.5882463 0.6940462 :EIG00076: 0.7002178 0.7010926 0.7539432 0.7669173 0.8230791 :EIG00081: 0.8281613 0.8539336 0.8792310 0.9341979 0.9344178 :EIG00086: 0.9371114 0.9404619 0.9517043 0.9726067 0.9806803 :EIG00091: 1.0274101 1.0996154 1.0997132 1.1026729 1.1053098 :EIG00096: 1.1242320 1.1335906 1.1538725 1.1547020 1.1564956 :EIG00101: 1.1598930 1.1622083 1.1622361 1.1743298 1.1779796 :EIG00106: 1.1809484 1.1890030 1.2082282 1.2084550 1.2379116 :EIG00111: 1.2605176 1.2727389 1.3129467 1.3776784 1.3776910 :EIG00116: 1.4451270 1.4465940 1.4822571 1.5005567 1.5060249 :EIG00121: 1.5098022 1.5308357 1.5425072 1.5609515 1.5612422 :EIG00126: 1.5634391 1.6005343 1.6140954 1.6341811 1.6398037 :EIG00131: 1.7238500 1.7310263 1.7606469 1.7961919 1.8691979 :EIG00136: 1.8802208 1.9238168 1.9355699 1.9372304 1.9981237 :EIG00141: 1.9982648 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386984 0.417399 2.00000000 :BAN00061: 61 0.399773 0.432201 2.00000000 :BAN00062: 62 0.414082 0.435166 2.00000000 :BAN00063: 63 0.416384 0.449110 2.00000000 :BAN00064: 64 0.417538 0.454350 2.00000000 :BAN00065: 65 0.425385 0.469651 2.00000000 :BAN00066: 66 0.426852 0.472419 2.00000000 :BAN00067: 67 0.436820 0.479784 2.00000000 :BAN00068: 68 0.437460 0.495736 1.93463630 :BAN00069: 69 0.478008 0.569810 0.06346130 :BAN00070: 70 0.483443 0.574665 0.00190239 :BAN00071: 71 0.508116 0.598826 0.00000000 :BAN00072: 72 0.514535 0.605012 0.00000000 :BAN00073: 73 0.535734 0.632038 0.00000000 :BAN00074: 74 0.545710 0.634370 0.00000000 :BAN00075: 75 0.585170 0.694046 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48414 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3053 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0997 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2296 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00413 0.34835 0.65578 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67672 -0.72892 1.40563 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812037 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21561 2.76813 0.46006 -0.24446 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058990 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1993 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77898 -0.86346 4.38944 4.38954 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921291344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137952013 Ry :2S 001: 2S -59.077934001 Ry :2PP001: 2P* -50.879214565 Ry :2P 001: 2P -49.964072883 Ry :3S 001: 3S -5.842343044 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138083091 Ry :2S 002: 2S -59.078074236 Ry :2PP002: 2P* -50.879356586 Ry :2P 002: 2P -49.964214677 Ry :3S 002: 3S -5.842305280 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.364 392.364 -0.030 0.000 :1S 003: 1S -858.597108251 Ry :2S 003: 2S -108.076702308 Ry :2PP003: 2P* -96.557199914 Ry :2P 003: 2P -93.875432853 Ry :3S 003: 3S -12.950659727 Ry :3PP003: 3P* -9.080248182 Ry :3P 003: 3P -8.710252423 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446275514 Ry :2S 004: 2S -430.952454060 Ry :2PP004: 2P* -406.070398221 Ry :2P 004: 2P -378.049168379 Ry :3S 004: 3S -90.137310594 Ry :3PP004: 3P* -79.674868263 Ry :3P 004: 3P -74.261402958 Ry :3DD004: 3D* -55.838266965 Ry :3D 004: 3D -54.682970996 Ry :4S 004: 4S -16.849720275 Ry :4PP004: 4P* -13.046219107 Ry :4P 004: 4P -11.908737091 Ry :4DD004: 4D* -5.687446705 Ry :4D 004: 4D -5.494348414 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102026 0.000000 14798.373576 14804.475602 :RTO002: 2 6.099061 0.000000 14798.377156 14804.476217 :RTO003: 3 40.482561 0.000000 34820.810233 34861.292794 :RTO004: 4 272.512487 0.000000 320142.193656 320414.706143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4125653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114150 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96160 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4190370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120422 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013447 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005845 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004786 :DIS : CHARGE DISTANCE ( 0.0095861 for atom 1 spin 1) 0.0025157 :BIG check (qbig,qrms,qtot) 0.320D-02 0.308D-02 0.252D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59086 DISTAN 0.130D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.396D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.346D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Bounds 0.100D+00 0.200D+00 0.318D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.464 RED 0.999 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.314D-02 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.361D-02 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.394D-03 |PRATT|= 0.105D-01 ANGLE= 88.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4189229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546490 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120560 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95816815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.064 -67.062 0.559 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.559 0.000 -67.062 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.559000000 0.000000000 -67.062000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00643 *10**21 V / m**2 V20 TOT/SRF= 0.87159 -0.02722 V22 TOT/SRF= -0.28473 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78795 0.00000 0.00000 -0.78795 0.00000 0.00000 0.00000 -0.21848 0.00000 0.00000 -0.21848 0.00000 0.00000 0.00000 1.00643 0.00000 0.00000 1.00643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56583 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88638 *10**21 V / m**2 V20 TOT/SRF= 0.76763 -0.02750 V22 TOT/SRF= -0.27189 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71508 0.00000 0.00000 -0.71508 0.00000 0.00000 0.00000 -0.17130 0.00000 0.00000 -0.17130 0.00000 0.00000 0.00000 0.88638 0.00000 0.00000 0.88638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61349 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49883 *10**21 V / m**2 V20 TOT/SRF= -0.22977 0.00132 V22 TOT/SRF= -0.36615 -0.00627 V22M TOT/SRF= -0.00389 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23349 -0.00389 0.00000 -0.23351 0.00000 0.00000 -0.00389 0.49881 0.00000 0.00000 0.49883 0.00000 0.00000 0.00000 -0.26532 0.00000 0.00000 -0.26532 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06376 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82071 *10**21 V / m**2 V20 TOT/SRF= 3.81298 0.02134 V22 TOT/SRF= -6.61927 -0.03669 V22M TOT/SRF= 0.01247 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82070 0.01247 0.00000 -8.82071 0.00000 0.00000 0.01247 4.41785 0.00000 0.00000 4.41786 0.00000 0.00000 0.00000 4.40285 0.00000 0.00000 4.40285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.236 -459.236 0.527 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748622E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434597E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151588E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151588E-04 :DEN : DENSITY INTEGRALS = -24452.59291540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13521 -0.35703 -0.77818 v5,v5c,v5x -1.13521 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60366 -0.80957 v5,v5c,v5x -1.41323 -0.60366 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839642 -3.3833226 -3.3824386 -3.3818067 -3.3781828 :EIG00006: -3.3776827 -3.3766481 -3.3761656 -3.3732772 -3.3726965 :EIG00011: -3.3725529 -3.3720122 -2.0353529 -2.0352630 -2.0351612 :EIG00016: -2.0351358 -2.0351293 -2.0350562 -2.0349940 -2.0349773 :EIG00021: -2.0349686 -2.0349623 -2.0347563 -2.0347537 -2.0342677 :EIG00026: -2.0342593 -2.0341919 -2.0340561 -2.0339862 -2.0339442 :EIG00031: -2.0338644 -2.0338443 -1.4882330 -1.4786839 -0.4310237 :EIG00036: -0.4304720 -0.4254808 -0.3859324 -0.3802655 -0.3802625 :EIG00041: -0.3410222 -0.2409921 -0.2236433 -0.2037436 0.1553491 :EIG00046: 0.1716977 0.1820004 0.2744804 0.2864394 0.2876602 :EIG00051: 0.2957145 0.2991455 0.3256582 0.3387424 0.3547371 :EIG00056: 0.3549469 0.3704902 0.3714483 0.3836682 0.3881614 :EIG00061: 0.4290889 0.4315695 0.4340679 0.4406481 0.4528620 :EIG00066: 0.4546638 0.4723235 0.4733148 0.4921855 0.4931265 :EIG00071: 0.5145487 0.5360646 0.5458035 0.5882407 0.6940427 :EIG00076: 0.7002144 0.7010891 0.7539395 0.7669134 0.8230742 :EIG00081: 0.8281569 0.8539301 0.8792280 0.9341938 0.9344128 :EIG00086: 0.9371069 0.9404566 0.9516987 0.9726016 0.9806770 :EIG00091: 1.0274034 1.0996082 1.0997056 1.1026672 1.1053061 :EIG00096: 1.1242246 1.1335824 1.1538643 1.1546950 1.1564868 :EIG00101: 1.1598846 1.1622009 1.1622285 1.1743244 1.1779703 :EIG00106: 1.1809393 1.1889945 1.2082247 1.2084509 1.2379046 :EIG00111: 1.2605131 1.2727349 1.3129424 1.3776733 1.3776856 :EIG00116: 1.4451218 1.4465908 1.4822534 1.5005527 1.5060197 :EIG00121: 1.5097995 1.5308314 1.5425025 1.5609456 1.5612358 :EIG00126: 1.5634362 1.6005306 1.6140885 1.6341781 1.6398015 :EIG00131: 1.7238452 1.7310205 1.7606427 1.7961892 1.8691940 :EIG00136: 1.8802175 1.9238114 1.9355656 1.9372262 1.9981202 :EIG00141: 1.9982607 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386982 0.417396 2.00000000 :BAN00061: 61 0.399770 0.432199 2.00000000 :BAN00062: 62 0.414082 0.435163 2.00000000 :BAN00063: 63 0.416382 0.449108 2.00000000 :BAN00064: 64 0.417536 0.454349 2.00000000 :BAN00065: 65 0.425383 0.469648 2.00000000 :BAN00066: 66 0.426850 0.472416 2.00000000 :BAN00067: 67 0.436818 0.479781 2.00000000 :BAN00068: 68 0.437458 0.495733 1.93463760 :BAN00069: 69 0.478005 0.569806 0.06345931 :BAN00070: 70 0.483441 0.574661 0.00190087 :BAN00071: 71 0.508113 0.598822 0.00000000 :BAN00072: 72 0.514532 0.605008 0.00000000 :BAN00073: 73 0.535731 0.632035 0.00000000 :BAN00074: 74 0.545708 0.634367 0.00000000 :BAN00075: 75 0.585167 0.694043 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3053 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0997 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2296 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00487 0.34818 0.65669 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67699 -0.72996 1.40695 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812037 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21540 2.76826 0.45991 -0.24452 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058984 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7514 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77897 -0.86351 4.38963 4.38934 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921790705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137946343 Ry :2S 001: 2S -59.077933302 Ry :2PP001: 2P* -50.879213109 Ry :2P 001: 2P -49.964071490 Ry :3S 001: 3S -5.842346320 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138074865 Ry :2S 002: 2S -59.078070387 Ry :2PP002: 2P* -50.879352079 Ry :2P 002: 2P -49.964210227 Ry :3S 002: 3S -5.842306713 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.247 392.247 0.005 0.000 :1S 003: 1S -858.597118884 Ry :2S 003: 2S -108.076711462 Ry :2PP003: 2P* -96.557209343 Ry :2P 003: 2P -93.875442246 Ry :3S 003: 3S -12.950665049 Ry :3PP003: 3P* -9.080253467 Ry :3P 003: 3P -8.710257631 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446308452 Ry :2S 004: 2S -430.952482633 Ry :2PP004: 2P* -406.070427761 Ry :2P 004: 2P -378.049197592 Ry :3S 004: 3S -90.137330766 Ry :3PP004: 3P* -79.674888854 Ry :3P 004: 3P -74.261423143 Ry :3DD004: 3D* -55.838288285 Ry :3D 004: 3D -54.682992172 Ry :4S 004: 4S -16.849732584 Ry :4PP004: 4P* -13.046231196 Ry :4P 004: 4P -11.908748844 Ry :4DD004: 4D* -5.687457863 Ry :4D 004: 4D -5.494359470 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102000 0.000000 14798.373487 14804.475488 :RTO002: 2 6.099040 0.000000 14798.377041 14804.476081 :RTO003: 3 40.482534 0.000000 34820.810361 34861.292895 :RTO004: 4 272.512670 0.000000 320142.194934 320414.707604 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4126089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114156 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96159 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4189229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546490 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120560 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013743 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006023 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004895 :DIS : CHARGE DISTANCE ( 0.0095769 for atom 1 spin 1) 0.0025291 :BIG check (qbig,qrms,qtot) 0.319D-02 0.308D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59097 DISTAN 0.130D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.396D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.338D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Bounds 0.100D+00 0.200D+00 0.352D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.377 RED 1.000 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.284D-02 :DIRP : |BROYD|= 0.226D-04 |PRATT|= 0.353D-02 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.457D-04 |PRATT|= 0.105D-01 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4189248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546494 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120557 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95815317 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.991 -66.989 0.532 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.532 0.000 -66.989 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.532000000 0.000000000 -66.989000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00629 *10**21 V / m**2 V20 TOT/SRF= 0.87147 -0.02722 V22 TOT/SRF= -0.28479 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78793 0.00000 0.00000 -0.78793 0.00000 0.00000 0.00000 -0.21835 0.00000 0.00000 -0.21835 0.00000 0.00000 0.00000 1.00629 0.00000 0.00000 1.00629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56602 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88677 *10**21 V / m**2 V20 TOT/SRF= 0.76796 -0.02750 V22 TOT/SRF= -0.27187 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71526 0.00000 0.00000 -0.71526 0.00000 0.00000 0.00000 -0.17151 0.00000 0.00000 -0.17151 0.00000 0.00000 0.00000 0.88677 0.00000 0.00000 0.88677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61318 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49887 *10**21 V / m**2 V20 TOT/SRF= -0.22981 0.00132 V22 TOT/SRF= -0.36616 -0.00627 V22M TOT/SRF= -0.00388 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23348 -0.00388 0.00000 -0.23350 0.00000 0.00000 -0.00388 0.49885 0.00000 0.00000 0.49887 0.00000 0.00000 0.00000 -0.26536 0.00000 0.00000 -0.26536 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06387 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82073 *10**21 V / m**2 V20 TOT/SRF= 3.81289 0.02134 V22 TOT/SRF= -6.61934 -0.03669 V22M TOT/SRF= 0.01241 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82072 0.01241 0.00000 -8.82073 0.00000 0.00000 0.01241 4.41797 0.00000 0.00000 4.41798 0.00000 0.00000 0.00000 4.40275 0.00000 0.00000 4.40275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.253 -459.253 0.539 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434614E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434614E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151568E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151568E-04 :DEN : DENSITY INTEGRALS = -24452.59309762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13521 -0.35703 -0.77818 v5,v5c,v5x -1.13521 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60366 -0.80957 v5,v5c,v5x -1.41323 -0.60366 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839638 -3.3833224 -3.3824383 -3.3818064 -3.3781824 :EIG00006: -3.3776826 -3.3766478 -3.3761653 -3.3732771 -3.3726963 :EIG00011: -3.3725533 -3.3720127 -2.0353524 -2.0352625 -2.0351608 :EIG00016: -2.0351353 -2.0351288 -2.0350556 -2.0349935 -2.0349768 :EIG00021: -2.0349681 -2.0349618 -2.0347558 -2.0347532 -2.0342672 :EIG00026: -2.0342588 -2.0341914 -2.0340556 -2.0339857 -2.0339437 :EIG00031: -2.0338639 -2.0338438 -1.4882335 -1.4786843 -0.4310240 :EIG00036: -0.4304726 -0.4254810 -0.3859327 -0.3802658 -0.3802630 :EIG00041: -0.3410220 -0.2409920 -0.2236432 -0.2037436 0.1553493 :EIG00046: 0.1716977 0.1820007 0.2744807 0.2864395 0.2876605 :EIG00051: 0.2957145 0.2991457 0.3256586 0.3387425 0.3547374 :EIG00056: 0.3549470 0.3704904 0.3714483 0.3836683 0.3881616 :EIG00061: 0.4290889 0.4315697 0.4340679 0.4406484 0.4528621 :EIG00066: 0.4546639 0.4723239 0.4733151 0.4921857 0.4931266 :EIG00071: 0.5145491 0.5360648 0.5458036 0.5882405 0.6940428 :EIG00076: 0.7002145 0.7010893 0.7539396 0.7669135 0.8230741 :EIG00081: 0.8281569 0.8539301 0.8792282 0.9341936 0.9344129 :EIG00086: 0.9371068 0.9404566 0.9516984 0.9726016 0.9806771 :EIG00091: 1.0274031 1.0996078 1.0997053 1.1026669 1.1053062 :EIG00096: 1.1242243 1.1335821 1.1538638 1.1546947 1.1564865 :EIG00101: 1.1598843 1.1622005 1.1622282 1.1743242 1.1779700 :EIG00106: 1.1809388 1.1889940 1.2082248 1.2084512 1.2379043 :EIG00111: 1.2605131 1.2727350 1.3129423 1.3776732 1.3776856 :EIG00116: 1.4451218 1.4465908 1.4822535 1.5005530 1.5060198 :EIG00121: 1.5097996 1.5308315 1.5425026 1.5609455 1.5612358 :EIG00126: 1.5634365 1.6005308 1.6140884 1.6341783 1.6398018 :EIG00131: 1.7238453 1.7310205 1.7606427 1.7961893 1.8691942 :EIG00136: 1.8802176 1.9238113 1.9355657 1.9372262 1.9981202 :EIG00141: 1.9982609 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386982 0.417397 2.00000000 :BAN00061: 61 0.399771 0.432199 2.00000000 :BAN00062: 62 0.414082 0.435163 2.00000000 :BAN00063: 63 0.416382 0.449108 2.00000000 :BAN00064: 64 0.417536 0.454349 2.00000000 :BAN00065: 65 0.425383 0.469649 2.00000000 :BAN00066: 66 0.426850 0.472416 2.00000000 :BAN00067: 67 0.436818 0.479782 2.00000000 :BAN00068: 68 0.437458 0.495733 1.93463860 :BAN00069: 69 0.478005 0.569806 0.06345817 :BAN00070: 70 0.483441 0.574661 0.00190085 :BAN00071: 71 0.508113 0.598822 0.00000000 :BAN00072: 72 0.514533 0.605008 0.00000000 :BAN00073: 73 0.535731 0.632035 0.00000000 :BAN00074: 74 0.545708 0.634367 0.00000000 :BAN00075: 75 0.585167 0.694043 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166010 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3053 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0997 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2296 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00480 0.34804 0.65675 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67693 -0.72976 1.40670 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812037 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21541 2.76824 0.45991 -0.24450 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058985 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7514 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77898 -0.86350 4.38961 4.38937 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921763054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137946652 Ry :2S 001: 2S -59.077933250 Ry :2PP001: 2P* -50.879213086 Ry :2P 001: 2P -49.964071464 Ry :3S 001: 3S -5.842346247 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138074634 Ry :2S 002: 2S -59.078070193 Ry :2PP002: 2P* -50.879351878 Ry :2P 002: 2P -49.964210027 Ry :3S 002: 3S -5.842306473 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.259 392.259 -0.002 0.000 :1S 003: 1S -858.597117182 Ry :2S 003: 2S -108.076710059 Ry :2PP003: 2P* -96.557207879 Ry :2P 003: 2P -93.875440790 Ry :3S 003: 3S -12.950664510 Ry :3PP003: 3P* -9.080252931 Ry :3P 003: 3P -8.710257110 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446305737 Ry :2S 004: 2S -430.952480526 Ry :2PP004: 2P* -406.070425518 Ry :2P 004: 2P -378.049195395 Ry :3S 004: 3S -90.137329862 Ry :3PP004: 3P* -79.674887891 Ry :3P 004: 3P -74.261422237 Ry :3DD004: 3D* -55.838287216 Ry :3D 004: 3D -54.682991123 Ry :4S 004: 4S -16.849732717 Ry :4PP004: 4P* -13.046231354 Ry :4P 004: 4P -11.908749043 Ry :4DD004: 4D* -5.687458124 Ry :4D 004: 4D -5.494359742 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102000 0.000000 14798.373494 14804.475494 :RTO002: 2 6.099037 0.000000 14798.377043 14804.476080 :RTO003: 3 40.482533 0.000000 34820.810335 34861.292869 :RTO004: 4 272.512695 0.000000 320142.194761 320414.707456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4126097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114157 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96159 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4189248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546494 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120557 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013769 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006019 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004879 :DIS : CHARGE DISTANCE ( 0.0095757 for atom 1 spin 1) 0.0025288 :BIG check (qbig,qrms,qtot) 0.319D-02 0.307D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59100 DISTAN 0.130D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.396D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.353D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Bounds 0.100D+00 0.200D+00 0.708D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.525 RED 1.000 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.141D-02 :DIRP : |BROYD|= 0.479D-04 |PRATT|= 0.368D-02 ANGLE= 140.7 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.105D-01 ANGLE= 107.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4188940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120584 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95815274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.996 -66.994 0.537 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.537 0.000 -66.994 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.537000000 0.000000000 -66.994000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00657 *10**21 V / m**2 V20 TOT/SRF= 0.87171 -0.02722 V22 TOT/SRF= -0.28475 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78804 0.00000 0.00000 -0.78804 0.00000 0.00000 0.00000 -0.21853 0.00000 0.00000 -0.21853 0.00000 0.00000 0.00000 1.00657 0.00000 0.00000 1.00657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56579 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88711 *10**21 V / m**2 V20 TOT/SRF= 0.76826 -0.02750 V22 TOT/SRF= -0.27167 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71523 0.00000 0.00000 -0.71523 0.00000 0.00000 0.00000 -0.17188 0.00000 0.00000 -0.17188 0.00000 0.00000 0.00000 0.88711 0.00000 0.00000 0.88711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61249 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49910 *10**21 V / m**2 V20 TOT/SRF= -0.22996 0.00132 V22 TOT/SRF= -0.36632 -0.00627 V22M TOT/SRF= -0.00392 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23355 -0.00392 0.00000 -0.23357 0.00000 0.00000 -0.00392 0.49908 0.00000 0.00000 0.49910 0.00000 0.00000 0.00000 -0.26553 0.00000 0.00000 -0.26553 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0054 0.0000 0.0054 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06404 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17379E+00 :EFG004: EFG = -8.82071 *10**21 V / m**2 V20 TOT/SRF= 3.81259 0.02133 V22 TOT/SRF= -6.61950 -0.03669 V22M TOT/SRF= 0.01228 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82070 0.01228 0.00000 -8.82071 0.00000 0.00000 0.01228 4.41830 0.00000 0.00000 4.41831 0.00000 0.00000 0.00000 4.40240 0.00000 0.00000 4.40240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.338 -459.338 0.567 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748639E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434636E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151482E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151482E-04 :DEN : DENSITY INTEGRALS = -24452.59345855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13521 -0.35703 -0.77818 v5,v5c,v5x -1.13521 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60366 -0.80956 v5,v5c,v5x -1.41323 -0.60366 -0.80956 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839640 -3.3833222 -3.3824389 -3.3818070 -3.3781826 :EIG00006: -3.3776823 -3.3766483 -3.3761658 -3.3732782 -3.3726973 :EIG00011: -3.3725554 -3.3720148 -2.0353518 -2.0352617 -2.0351601 :EIG00016: -2.0351346 -2.0351282 -2.0350548 -2.0349927 -2.0349761 :EIG00021: -2.0349673 -2.0349611 -2.0347550 -2.0347524 -2.0342664 :EIG00026: -2.0342580 -2.0341907 -2.0340549 -2.0339849 -2.0339430 :EIG00031: -2.0338632 -2.0338430 -1.4882345 -1.4786853 -0.4310247 :EIG00036: -0.4304740 -0.4254819 -0.3859336 -0.3802665 -0.3802645 :EIG00041: -0.3410230 -0.2409929 -0.2236441 -0.2037445 0.1553483 :EIG00046: 0.1716968 0.1820001 0.2744800 0.2864387 0.2876595 :EIG00051: 0.2957135 0.2991450 0.3256584 0.3387417 0.3547367 :EIG00056: 0.3549459 0.3704893 0.3714475 0.3836673 0.3881608 :EIG00061: 0.4290878 0.4315689 0.4340667 0.4406481 0.4528615 :EIG00066: 0.4546628 0.4723236 0.4733145 0.4921851 0.4931255 :EIG00071: 0.5145490 0.5360641 0.5458031 0.5882394 0.6940420 :EIG00076: 0.7002137 0.7010885 0.7539386 0.7669125 0.8230731 :EIG00081: 0.8281559 0.8539291 0.8792274 0.9341924 0.9344122 :EIG00086: 0.9371058 0.9404558 0.9516974 0.9726008 0.9806762 :EIG00091: 1.0274021 1.0996068 1.0997046 1.1026658 1.1053053 :EIG00096: 1.1242235 1.1335813 1.1538629 1.1546939 1.1564860 :EIG00101: 1.1598837 1.1621997 1.1622275 1.1743234 1.1779696 :EIG00106: 1.1809381 1.1889932 1.2082239 1.2084506 1.2379034 :EIG00111: 1.2605122 1.2727342 1.3129413 1.3776722 1.3776848 :EIG00116: 1.4451211 1.4465895 1.4822527 1.5005524 1.5060189 :EIG00121: 1.5097984 1.5308306 1.5425019 1.5609445 1.5612351 :EIG00126: 1.5634357 1.6005300 1.6140876 1.6341774 1.6398008 :EIG00131: 1.7238444 1.7310197 1.7606416 1.7961883 1.8691931 :EIG00136: 1.8802166 1.9238102 1.9355649 1.9372253 1.9981190 :EIG00141: 1.9982600 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386982 0.417395 2.00000000 :BAN00061: 61 0.399770 0.432198 2.00000000 :BAN00062: 62 0.414080 0.435162 2.00000000 :BAN00063: 63 0.416381 0.449107 2.00000000 :BAN00064: 64 0.417536 0.454348 2.00000000 :BAN00065: 65 0.425382 0.469648 2.00000000 :BAN00066: 66 0.426849 0.472416 2.00000000 :BAN00067: 67 0.436817 0.479781 2.00000000 :BAN00068: 68 0.437457 0.495732 1.93464081 :BAN00069: 69 0.478005 0.569805 0.06345757 :BAN00070: 70 0.483440 0.574661 0.00190163 :BAN00071: 71 0.508112 0.598822 0.00000000 :BAN00072: 72 0.514533 0.605007 0.00000000 :BAN00073: 73 0.535731 0.632034 0.00000000 :BAN00074: 74 0.545708 0.634366 0.00000000 :BAN00075: 75 0.585166 0.694042 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.165981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3052 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0997 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2296 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00443 0.34832 0.65612 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67713 -0.72933 1.40646 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812037 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21544 2.76831 0.45993 -0.24449 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058986 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7514 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77894 -0.86349 4.38955 4.38939 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921812463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137948475 Ry :2S 001: 2S -59.077933173 Ry :2PP001: 2P* -50.879213219 Ry :2P 001: 2P -49.964071578 Ry :3S 001: 3S -5.842345706 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138078538 Ry :2S 002: 2S -59.078073658 Ry :2PP002: 2P* -50.879355414 Ry :2P 002: 2P -49.964213557 Ry :3S 002: 3S -5.842308446 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.312 392.312 -0.019 0.000 :1S 003: 1S -858.597113370 Ry :2S 003: 2S -108.076707107 Ry :2PP003: 2P* -96.557204761 Ry :2P 003: 2P -93.875437693 Ry :3S 003: 3S -12.950663646 Ry :3PP003: 3P* -9.080252078 Ry :3P 003: 3P -8.710256296 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446296118 Ry :2S 004: 2S -430.952472751 Ry :2PP004: 2P* -406.070417329 Ry :2P 004: 2P -378.049187345 Ry :3S 004: 3S -90.137325769 Ry :3PP004: 3P* -79.674883616 Ry :3P 004: 3P -74.261418138 Ry :3DD004: 3D* -55.838282616 Ry :3D 004: 3D -54.682986586 Ry :4S 004: 4S -16.849731922 Ry :4PP004: 4P* -13.046230647 Ry :4P 004: 4P -11.908748474 Ry :4DD004: 4D* -5.687457785 Ry :4D 004: 4D -5.494359445 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102001 0.000000 14798.373520 14804.475521 :RTO002: 2 6.099036 0.000000 14798.377077 14804.476113 :RTO003: 3 40.482525 0.000000 34820.810270 34861.292794 :RTO004: 4 272.512684 0.000000 320142.194216 320414.706900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4126148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114157 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96160 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4188940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120584 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013632 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006041 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004882 :DIS : CHARGE DISTANCE ( 0.0095997 for atom 1 spin 1) 0.0025319 :BIG check (qbig,qrms,qtot) 0.320D-02 0.308D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59096 DISTAN 0.130D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.397D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.344D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Bounds 0.999D-01 0.200D+00 0.100D+03 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.436 RED 1.002 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.999D-01 0.701D-03 :DIRP : |BROYD|= 0.731D-04 |PRATT|= 0.358D-02 ANGLE= 157.6 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.105D-01 ANGLE= 109.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4188679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546560 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120602 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95815265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.028 -67.026 0.548 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.548 0.000 -67.026 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.548000000 0.000000000 -67.026000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51327E+00 :EFG001: EFG = 1.00674 *10**21 V / m**2 V20 TOT/SRF= 0.87186 -0.02723 V22 TOT/SRF= -0.28450 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78787 0.00000 0.00000 -0.78787 0.00000 0.00000 0.00000 -0.21887 0.00000 0.00000 -0.21887 0.00000 0.00000 0.00000 1.00674 0.00000 0.00000 1.00674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56519 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51356E+00 :EFG002: EFG = 0.88659 *10**21 V / m**2 V20 TOT/SRF= 0.76781 -0.02750 V22 TOT/SRF= -0.27156 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71485 0.00000 0.00000 -0.71485 0.00000 0.00000 0.00000 -0.17174 0.00000 0.00000 -0.17174 0.00000 0.00000 0.00000 0.88659 0.00000 0.00000 0.88659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61259 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49925 *10**21 V / m**2 V20 TOT/SRF= -0.23002 0.00131 V22 TOT/SRF= -0.36643 -0.00627 V22M TOT/SRF= -0.00395 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23362 -0.00395 0.00000 -0.23365 0.00000 0.00000 -0.00395 0.49923 0.00000 0.00000 0.49925 0.00000 0.00000 0.00000 -0.26560 0.00000 0.00000 -0.26560 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0054 0.0000 0.0054 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06401 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17379E+00 :EFG004: EFG = -8.82075 *10**21 V / m**2 V20 TOT/SRF= 3.81239 0.02133 V22 TOT/SRF= -6.61965 -0.03669 V22M TOT/SRF= 0.01221 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82074 0.01221 0.00000 -8.82075 0.00000 0.00000 0.01221 4.41857 0.00000 0.00000 4.41858 0.00000 0.00000 0.00000 4.40217 0.00000 0.00000 4.40217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.397 -459.396 0.556 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746640E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746640E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434652E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434652E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151511E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151511E-04 :DEN : DENSITY INTEGRALS = -24452.59340819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13521 -0.35703 -0.77818 v5,v5c,v5x -1.13521 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60366 -0.80956 v5,v5c,v5x -1.41323 -0.60366 -0.80956 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839643 -3.3833222 -3.3824398 -3.3818079 -3.3781830 :EIG00006: -3.3776822 -3.3766492 -3.3761667 -3.3732786 -3.3726978 :EIG00011: -3.3725553 -3.3720146 -2.0353533 -2.0352631 -2.0351617 :EIG00016: -2.0351362 -2.0351297 -2.0350563 -2.0349941 -2.0349775 :EIG00021: -2.0349687 -2.0349625 -2.0347564 -2.0347538 -2.0342679 :EIG00026: -2.0342595 -2.0341923 -2.0340564 -2.0339863 -2.0339444 :EIG00031: -2.0338646 -2.0338444 -1.4882340 -1.4786848 -0.4310242 :EIG00036: -0.4304739 -0.4254816 -0.3859331 -0.3802659 -0.3802644 :EIG00041: -0.3410242 -0.2409940 -0.2236452 -0.2037454 0.1553471 :EIG00046: 0.1716959 0.1819993 0.2744791 0.2864381 0.2876588 :EIG00051: 0.2957126 0.2991445 0.3256575 0.3387408 0.3547361 :EIG00056: 0.3549449 0.3704884 0.3714470 0.3836668 0.3881604 :EIG00061: 0.4290875 0.4315679 0.4340664 0.4406474 0.4528613 :EIG00066: 0.4546621 0.4723229 0.4733138 0.4921848 0.4931246 :EIG00071: 0.5145483 0.5360634 0.5458026 0.5882393 0.6940412 :EIG00076: 0.7002133 0.7010880 0.7539378 0.7669120 0.8230729 :EIG00081: 0.8281554 0.8539286 0.8792264 0.9341919 0.9344120 :EIG00086: 0.9371053 0.9404556 0.9516974 0.9726007 0.9806754 :EIG00091: 1.0274021 1.0996070 1.0997050 1.1026660 1.1053048 :EIG00096: 1.1242239 1.1335819 1.1538633 1.1546942 1.1564867 :EIG00101: 1.1598842 1.1622000 1.1622279 1.1743234 1.1779705 :EIG00106: 1.1809389 1.1889937 1.2082231 1.2084501 1.2379035 :EIG00111: 1.2605116 1.2727335 1.3129407 1.3776716 1.3776844 :EIG00116: 1.4451207 1.4465886 1.4822519 1.5005518 1.5060183 :EIG00121: 1.5097972 1.5308299 1.5425013 1.5609441 1.5612350 :EIG00126: 1.5634347 1.6005293 1.6140876 1.6341765 1.6397995 :EIG00131: 1.7238440 1.7310194 1.7606410 1.7961870 1.8691924 :EIG00136: 1.8802156 1.9238096 1.9355640 1.9372247 1.9981182 :EIG00141: 1.9982594 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386981 0.417395 2.00000000 :BAN00061: 61 0.399770 0.432198 2.00000000 :BAN00062: 62 0.414079 0.435162 2.00000000 :BAN00063: 63 0.416381 0.449107 2.00000000 :BAN00064: 64 0.417536 0.454347 2.00000000 :BAN00065: 65 0.425381 0.469647 2.00000000 :BAN00066: 66 0.426849 0.472415 2.00000000 :BAN00067: 67 0.436816 0.479781 2.00000000 :BAN00068: 68 0.437457 0.495732 1.93463927 :BAN00069: 69 0.478004 0.569805 0.06345821 :BAN00070: 70 0.483439 0.574660 0.00190252 :BAN00071: 71 0.508112 0.598821 0.00000000 :BAN00072: 72 0.514532 0.605007 0.00000000 :BAN00073: 73 0.535730 0.632033 0.00000000 :BAN00074: 74 0.545707 0.634366 0.00000000 :BAN00075: 75 0.585166 0.694041 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.165968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3052 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0997 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2295 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00450 0.34866 0.65584 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67741 -0.72937 1.40678 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812039 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21546 2.76836 0.45993 -0.24447 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058985 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0409 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77889 -0.86349 4.38948 4.38941 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921917402 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137953734 Ry :2S 001: 2S -59.077935554 Ry :2PP001: 2P* -50.879215978 Ry :2P 001: 2P -49.964074304 Ry :3S 001: 3S -5.842345711 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138080333 Ry :2S 002: 2S -59.078074922 Ry :2PP002: 2P* -50.879356750 Ry :2P 002: 2P -49.964214886 Ry :3S 002: 3S -5.842309219 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.349 392.349 -0.014 0.000 :1S 003: 1S -858.597115776 Ry :2S 003: 2S -108.076709453 Ry :2PP003: 2P* -96.557207135 Ry :2P 003: 2P -93.875440063 Ry :3S 003: 3S -12.950665147 Ry :3PP003: 3P* -9.080253571 Ry :3P 003: 3P -8.710257771 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446289675 Ry :2S 004: 2S -430.952467278 Ry :2PP004: 2P* -406.070411628 Ry :2P 004: 2P -378.049181721 Ry :3S 004: 3S -90.137322401 Ry :3PP004: 3P* -79.674880145 Ry :3P 004: 3P -74.261414765 Ry :3DD004: 3D* -55.838278956 Ry :3D 004: 3D -54.682982961 Ry :4S 004: 4S -16.849730363 Ry :4PP004: 4P* -13.046229135 Ry :4P 004: 4P -11.908747036 Ry :4DD004: 4D* -5.687456469 Ry :4D 004: 4D -5.494358150 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101998 0.000000 14798.373585 14804.475584 :RTO002: 2 6.099042 0.000000 14798.377086 14804.476128 :RTO003: 3 40.482530 0.000000 34820.810293 34861.292823 :RTO004: 4 272.512638 0.000000 320142.193916 320414.706554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4126194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114171 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96160 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4188679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546560 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120602 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573776 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013578 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006050 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004922 :DIS : CHARGE DISTANCE ( 0.0096122 for atom 1 spin 1) 0.0025344 :BIG check (qbig,qrms,qtot) 0.320D-02 0.309D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59085 DISTAN 0.130D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.397D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Bounds 0.998D-01 0.200D+00 0.100D+03 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.315 RED 1.001 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.998D-01 0.847D-03 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.346D-02 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.104D-01 ANGLE= 63.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4189445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95815200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.049 -67.047 0.542 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.542 0.000 -67.047 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.542000000 0.000000000 -67.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00656 *10**21 V / m**2 V20 TOT/SRF= 0.87171 -0.02723 V22 TOT/SRF= -0.28475 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78803 0.00000 0.00000 -0.78803 0.00000 0.00000 0.00000 -0.21853 0.00000 0.00000 -0.21853 0.00000 0.00000 0.00000 1.00656 0.00000 0.00000 1.00656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56578 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51356E+00 :EFG002: EFG = 0.88714 *10**21 V / m**2 V20 TOT/SRF= 0.76829 -0.02750 V22 TOT/SRF= -0.27160 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71517 0.00000 0.00000 -0.71517 0.00000 0.00000 0.00000 -0.17197 0.00000 0.00000 -0.17197 0.00000 0.00000 0.00000 0.88714 0.00000 0.00000 0.88714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61231 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.49881 *10**21 V / m**2 V20 TOT/SRF= -0.22983 0.00132 V22 TOT/SRF= -0.36610 -0.00627 V22M TOT/SRF= -0.00383 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23340 -0.00383 0.00000 -0.23342 0.00000 0.00000 -0.00383 0.49879 0.00000 0.00000 0.49881 0.00000 0.00000 0.00000 -0.26539 0.00000 0.00000 -0.26539 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0052 0.0000 0.0052 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06409 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82087 *10**21 V / m**2 V20 TOT/SRF= 3.81271 0.02133 V22 TOT/SRF= -6.61959 -0.03669 V22M TOT/SRF= 0.01228 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82085 0.01228 0.00000 -8.82087 0.00000 0.00000 0.01228 4.41832 0.00000 0.00000 4.41833 0.00000 0.00000 0.00000 4.40254 0.00000 0.00000 4.40254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.370 -459.369 0.569 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746607E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746607E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748655E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434642E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434642E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151592E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151592E-04 :DEN : DENSITY INTEGRALS = -24452.59370223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35703 -0.35703 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13522 -0.35703 -0.77818 v5,v5c,v5x -1.13522 -0.35703 -0.77818 :VZERY:v0,v0c,v0x -1.41323 -0.60367 -0.80957 v5,v5c,v5x -1.41323 -0.60367 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839665 -3.3833251 -3.3824413 -3.3818094 -3.3781851 :EIG00006: -3.3776852 -3.3766507 -3.3761682 -3.3732804 -3.3726995 :EIG00011: -3.3725578 -3.3720172 -2.0353513 -2.0352613 -2.0351597 :EIG00016: -2.0351342 -2.0351277 -2.0350544 -2.0349922 -2.0349756 :EIG00021: -2.0349669 -2.0349606 -2.0347546 -2.0347519 -2.0342660 :EIG00026: -2.0342576 -2.0341903 -2.0340544 -2.0339844 -2.0339425 :EIG00031: -2.0338628 -2.0338426 -1.4882311 -1.4786819 -0.4310214 :EIG00036: -0.4304706 -0.4254789 -0.3859303 -0.3802632 -0.3802611 :EIG00041: -0.3410224 -0.2409921 -0.2236434 -0.2037435 0.1553484 :EIG00046: 0.1716977 0.1820002 0.2744794 0.2864378 0.2876588 :EIG00051: 0.2957149 0.2991458 0.3256564 0.3387416 0.3547365 :EIG00056: 0.3549457 0.3704884 0.3714459 0.3836659 0.3881594 :EIG00061: 0.4290872 0.4315698 0.4340652 0.4406469 0.4528594 :EIG00066: 0.4546609 0.4723215 0.4733139 0.4921841 0.4931245 :EIG00071: 0.5145466 0.5360624 0.5458011 0.5882425 0.6940428 :EIG00076: 0.7002140 0.7010889 0.7539401 0.7669136 0.8230752 :EIG00081: 0.8281574 0.8539298 0.8792273 0.9341944 0.9344143 :EIG00086: 0.9371080 0.9404579 0.9517005 0.9726029 0.9806767 :EIG00091: 1.0274053 1.0996101 1.0997079 1.1026691 1.1053065 :EIG00096: 1.1242266 1.1335849 1.1538666 1.1546966 1.1564897 :EIG00101: 1.1598871 1.1622028 1.1622306 1.1743261 1.1779734 :EIG00106: 1.1809420 1.1889968 1.2082250 1.2084518 1.2379064 :EIG00111: 1.2605141 1.2727355 1.3129434 1.3776741 1.3776867 :EIG00116: 1.4451230 1.4465907 1.4822540 1.5005534 1.5060208 :EIG00121: 1.5097994 1.5308319 1.5425036 1.5609467 1.5612374 :EIG00126: 1.5634359 1.6005311 1.6140901 1.6341779 1.6398012 :EIG00131: 1.7238463 1.7310218 1.7606431 1.7961891 1.8691946 :EIG00136: 1.8802177 1.9238122 1.9355666 1.9372269 1.9981203 :EIG00141: 1.9982613 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386980 0.417395 2.00000000 :BAN00061: 61 0.399769 0.432196 2.00000000 :BAN00062: 62 0.414078 0.435162 2.00000000 :BAN00063: 63 0.416379 0.449105 2.00000000 :BAN00064: 64 0.417534 0.454346 2.00000000 :BAN00065: 65 0.425380 0.469647 2.00000000 :BAN00066: 66 0.426848 0.472414 2.00000000 :BAN00067: 67 0.436815 0.479779 2.00000000 :BAN00068: 68 0.437456 0.495732 1.93463818 :BAN00069: 69 0.478004 0.569806 0.06346030 :BAN00070: 70 0.483439 0.574661 0.00190152 :BAN00071: 71 0.508112 0.598822 0.00000000 :BAN00072: 72 0.514530 0.605008 0.00000000 :BAN00073: 73 0.535729 0.632034 0.00000000 :BAN00074: 74 0.545706 0.634366 0.00000000 :BAN00075: 75 0.585166 0.694043 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3053 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0998 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2296 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00446 0.34815 0.65632 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67697 -0.72928 1.40625 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21541 2.76829 0.45991 -0.24450 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058978 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7513 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77896 -0.86347 4.38954 4.38943 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921831721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137953414 Ry :2S 001: 2S -59.077937619 Ry :2PP001: 2P* -50.879217757 Ry :2P 001: 2P -49.964076109 Ry :3S 001: 3S -5.842348752 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138082143 Ry :2S 002: 2S -59.078076660 Ry :2PP002: 2P* -50.879358509 Ry :2P 002: 2P -49.964216644 Ry :3S 002: 3S -5.842310483 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.329 392.329 -0.020 0.000 :1S 003: 1S -858.597113140 Ry :2S 003: 2S -108.076706801 Ry :2PP003: 2P* -96.557204469 Ry :2P 003: 2P -93.875437400 Ry :3S 003: 3S -12.950663228 Ry :3PP003: 3P* -9.080251658 Ry :3P 003: 3P -8.710255873 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446290742 Ry :2S 004: 2S -430.952467687 Ry :2PP004: 2P* -406.070412195 Ry :2P 004: 2P -378.049182235 Ry :3S 004: 3S -90.137321316 Ry :3PP004: 3P* -79.674879132 Ry :3P 004: 3P -74.261413683 Ry :3DD004: 3D* -55.838278080 Ry :3D 004: 3D -54.682982060 Ry :4S 004: 4S -16.849728067 Ry :4PP004: 4P* -13.046226810 Ry :4P 004: 4P -11.908744664 Ry :4DD004: 4D* -5.687454023 Ry :4D 004: 4D -5.494355691 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102013 0.000000 14798.373553 14804.475566 :RTO002: 2 6.099048 0.000000 14798.377101 14804.476148 :RTO003: 3 40.482538 0.000000 34820.810273 34861.292812 :RTO004: 4 272.512576 0.000000 320142.194120 320414.706696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4125414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527198 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114102 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96160 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4189445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006043 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004925 :DIS : CHARGE DISTANCE ( 0.0095664 for atom 1 spin 1) 0.0025229 :BIG check (qbig,qrms,qtot) 0.319D-02 0.307D-02 0.252D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59101 DISTAN 0.130D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.395D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Bounds 0.100D+00 0.200D+00 0.619D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.215 RED 0.995 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.162D-02 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.336D-02 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.222D-03 |PRATT|= 0.104D-01 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4190497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546343 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120445 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95816502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.042 -67.040 0.549 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.549 0.000 -67.040 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.549000000 0.000000000 -67.040000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51328E+00 :EFG001: EFG = 1.00672 *10**21 V / m**2 V20 TOT/SRF= 0.87185 -0.02722 V22 TOT/SRF= -0.28493 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78829 0.00000 0.00000 -0.78829 0.00000 0.00000 0.00000 -0.21843 0.00000 0.00000 -0.21843 0.00000 0.00000 0.00000 1.00672 0.00000 0.00000 1.00672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56605 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88748 *10**21 V / m**2 V20 TOT/SRF= 0.76858 -0.02750 V22 TOT/SRF= -0.27173 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71547 0.00000 0.00000 -0.71547 0.00000 0.00000 0.00000 -0.17201 0.00000 0.00000 -0.17201 0.00000 0.00000 0.00000 0.88748 0.00000 0.00000 0.88748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61236 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29431E+00 :EFG003: EFG = 0.49824 *10**21 V / m**2 V20 TOT/SRF= -0.22962 0.00132 V22 TOT/SRF= -0.36566 -0.00627 V22M TOT/SRF= -0.00370 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23309 -0.00370 0.00000 -0.23310 0.00000 0.00000 -0.00370 0.49823 0.00000 0.00000 0.49824 0.00000 0.00000 0.00000 -0.26514 0.00000 0.00000 -0.26514 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0051 0.0000 0.0051 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06430 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17380E+00 :EFG004: EFG = -8.82104 *10**21 V / m**2 V20 TOT/SRF= 3.81298 0.02133 V22 TOT/SRF= -6.61961 -0.03669 V22M TOT/SRF= 0.01232 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82103 0.01232 0.00000 -8.82104 0.00000 0.00000 0.01232 4.41818 0.00000 0.00000 4.41819 0.00000 0.00000 0.00000 4.40285 0.00000 0.00000 4.40285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00174 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.351 -459.351 0.571 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434633E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151638E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151638E-04 :DEN : DENSITY INTEGRALS = -24452.59374399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35704 -0.35704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60367 -0.60367 :VZERO:v0,v0c,v0x -1.13522 -0.35704 -0.77818 v5,v5c,v5x -1.13522 -0.35704 -0.77818 :VZERY:v0,v0c,v0x -1.41324 -0.60367 -0.80957 v5,v5c,v5x -1.41324 -0.60367 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65686 v5,v5c,v5x -0.46407 0.19279 -0.65686 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839693 -3.3833287 -3.3824431 -3.3818112 -3.3781879 :EIG00006: -3.3776890 -3.3766527 -3.3761702 -3.3732833 -3.3727024 :EIG00011: -3.3725604 -3.3720198 -2.0353498 -2.0352598 -2.0351581 :EIG00016: -2.0351326 -2.0351261 -2.0350528 -2.0349907 -2.0349742 :EIG00021: -2.0349654 -2.0349592 -2.0347530 -2.0347503 -2.0342644 :EIG00026: -2.0342559 -2.0341886 -2.0340528 -2.0339830 -2.0339410 :EIG00031: -2.0338613 -2.0338411 -1.4882288 -1.4786797 -0.4310190 :EIG00036: -0.4304680 -0.4254763 -0.3859278 -0.3802609 -0.3802586 :EIG00041: -0.3410197 -0.2409894 -0.2236408 -0.2037410 0.1553506 :EIG00046: 0.1717001 0.1820020 0.2744801 0.2864377 0.2876593 :EIG00051: 0.2957176 0.2991480 0.3256554 0.3387427 0.3547376 :EIG00056: 0.3549472 0.3704889 0.3714448 0.3836652 0.3881586 :EIG00061: 0.4290869 0.4315724 0.4340640 0.4406463 0.4528570 :EIG00066: 0.4546596 0.4723196 0.4733141 0.4921836 0.4931246 :EIG00071: 0.5145446 0.5360612 0.5457994 0.5882457 0.6940449 :EIG00076: 0.7002150 0.7010901 0.7539431 0.7669155 0.8230778 :EIG00081: 0.8281596 0.8539316 0.8792288 0.9341972 0.9344169 :EIG00086: 0.9371109 0.9404606 0.9517034 0.9726055 0.9806786 :EIG00091: 1.0274083 1.0996126 1.0997103 1.1026717 1.1053090 :EIG00096: 1.1242289 1.1335874 1.1538690 1.1546987 1.1564919 :EIG00101: 1.1598895 1.1622052 1.1622330 1.1743287 1.1779755 :EIG00106: 1.1809442 1.1889992 1.2082276 1.2084544 1.2379089 :EIG00111: 1.2605171 1.2727380 1.3129463 1.3776767 1.3776892 :EIG00116: 1.4451257 1.4465934 1.4822570 1.5005560 1.5060237 :EIG00121: 1.5098023 1.5308344 1.5425065 1.5609494 1.5612400 :EIG00126: 1.5634379 1.6005337 1.6140928 1.6341802 1.6398039 :EIG00131: 1.7238492 1.7310245 1.7606457 1.7961921 1.8691976 :EIG00136: 1.8802207 1.9238151 1.9355699 1.9372298 1.9981232 :EIG00141: 1.9982641 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386980 0.417394 2.00000000 :BAN00061: 61 0.399768 0.432195 2.00000000 :BAN00062: 62 0.414078 0.435161 2.00000000 :BAN00063: 63 0.416378 0.449104 2.00000000 :BAN00064: 64 0.417532 0.454344 2.00000000 :BAN00065: 65 0.425379 0.469647 2.00000000 :BAN00066: 66 0.426846 0.472412 2.00000000 :BAN00067: 67 0.436814 0.479778 2.00000000 :BAN00068: 68 0.437455 0.495732 1.93463541 :BAN00069: 69 0.478004 0.569808 0.06345893 :BAN00070: 70 0.483439 0.574663 0.00189968 :BAN00071: 71 0.508111 0.598823 0.00000000 :BAN00072: 72 0.514528 0.605009 0.00000000 :BAN00073: 73 0.535727 0.632035 0.00000000 :BAN00074: 74 0.545705 0.634367 0.00000000 :BAN00075: 75 0.585165 0.694045 0.00000000 Energy to separate low and high energystates: 0.10535 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3054 0.0264 2.1514 2.1556 2.1234 1.1374 1.0621 1.0340 1.0998 0.9720 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2297 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00431 0.34774 0.65657 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4405 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3643 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67649 -0.72937 1.40586 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21537 2.76820 0.45987 -0.24451 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058973 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7514 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77908 -0.86344 4.38960 4.38948 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921764292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137957231 Ry :2S 001: 2S -59.077942999 Ry :2PP001: 2P* -50.879222990 Ry :2P 001: 2P -49.964081354 Ry :3S 001: 3S -5.842352951 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138085351 Ry :2S 002: 2S -59.078079478 Ry :2PP002: 2P* -50.879361402 Ry :2P 002: 2P -49.964219530 Ry :3S 002: 3S -5.842311939 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.316 392.316 -0.021 0.000 :1S 003: 1S -858.597112342 Ry :2S 003: 2S -108.076705584 Ry :2PP003: 2P* -96.557203313 Ry :2P 003: 2P -93.875436236 Ry :3S 003: 3S -12.950661777 Ry :3PP003: 3P* -9.080250202 Ry :3P 003: 3P -8.710254413 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446291498 Ry :2S 004: 2S -430.952468158 Ry :2PP004: 2P* -406.070412747 Ry :2P 004: 2P -378.049182761 Ry :3S 004: 3S -90.137320907 Ry :3PP004: 3P* -79.674878765 Ry :3P 004: 3P -74.261413275 Ry :3DD004: 3D* -55.838277800 Ry :3D 004: 3D -54.682981765 Ry :4S 004: 4S -16.849726838 Ry :4PP004: 4P* -13.046225553 Ry :4P 004: 4P -11.908743365 Ry :4DD004: 4D* -5.687452646 Ry :4D 004: 4D -5.494354300 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102020 0.000000 14798.373572 14804.475592 :RTO002: 2 6.099050 0.000000 14798.377137 14804.476187 :RTO003: 3 40.482552 0.000000 34820.810286 34861.292838 :RTO004: 4 272.512568 0.000000 320142.194248 320414.706816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4124425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527230 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114016 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96159 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4190497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546343 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120445 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004892 :DIS : CHARGE DISTANCE ( 0.0095045 for atom 1 spin 1) 0.0025074 :BIG check (qbig,qrms,qtot) 0.317D-02 0.305D-02 0.251D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59122 DISTAN 0.129D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.393D-01 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.313D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Bounds 0.101D+00 0.200D+00 0.270D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.127 RED 0.994 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.371D-02 :DIRP : |BROYD|= 0.464D-03 |PRATT|= 0.327D-02 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.104D-01 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4193609 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120168 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95818094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.037 -67.035 0.550 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.550 0.000 -67.035 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.550000000 0.000000000 -67.035000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51329E+00 :EFG001: EFG = 1.00699 *10**21 V / m**2 V20 TOT/SRF= 0.87208 -0.02722 V22 TOT/SRF= -0.28540 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78890 0.00000 0.00000 -0.78890 0.00000 0.00000 0.00000 -0.21810 0.00000 0.00000 -0.21810 0.00000 0.00000 0.00000 1.00699 0.00000 0.00000 1.00699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56684 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51358E+00 :EFG002: EFG = 0.88842 *10**21 V / m**2 V20 TOT/SRF= 0.76940 -0.02749 V22 TOT/SRF= -0.27234 -0.00084 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71655 0.00000 0.00000 -0.71655 0.00000 0.00000 0.00000 -0.17188 0.00000 0.00000 -0.17188 0.00000 0.00000 0.00000 0.88842 0.00000 0.00000 0.88842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61308 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29432E+00 :EFG003: EFG = 0.49670 *10**21 V / m**2 V20 TOT/SRF= -0.22904 0.00132 V22 TOT/SRF= -0.36445 -0.00627 V22M TOT/SRF= -0.00340 -0.00021 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23222 -0.00340 0.00000 -0.23223 0.00000 0.00000 -0.00340 0.49669 0.00000 0.00000 0.49670 0.00000 0.00000 0.00000 -0.26447 0.00000 0.00000 -0.26447 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0047 0.0000 0.0047 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.06490 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17381E+00 :EFG004: EFG = -8.82157 *10**21 V / m**2 V20 TOT/SRF= 3.81367 0.02134 V22 TOT/SRF= -6.61973 -0.03669 V22M TOT/SRF= 0.01237 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82156 0.01237 0.00000 -8.82157 0.00000 0.00000 0.01237 4.41791 0.00000 0.00000 4.41792 0.00000 0.00000 0.00000 4.40365 0.00000 0.00000 4.40365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.281 -459.280 0.564 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2746489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748622E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434629E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151787E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2151787E-04 :DEN : DENSITY INTEGRALS = -24452.59365665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35705 -0.35705 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60368 -0.60368 :VZERO:v0,v0c,v0x -1.13524 -0.35705 -0.77819 v5,v5c,v5x -1.13524 -0.35705 -0.77819 :VZERY:v0,v0c,v0x -1.41325 -0.60368 -0.80957 v5,v5c,v5x -1.41325 -0.60368 -0.80957 :VZERX:v0,v0c,v0x -0.46407 0.19279 -0.65687 v5,v5c,v5x -0.46407 0.19279 -0.65687 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839769 -3.3833382 -3.3824473 -3.3818154 -3.3781952 :EIG00006: -3.3776989 -3.3766572 -3.3761747 -3.3732906 -3.3727098 :EIG00011: -3.3725667 -3.3720260 -2.0353461 -2.0352565 -2.0351544 :EIG00016: -2.0351289 -2.0351224 -2.0350492 -2.0349870 -2.0349709 :EIG00021: -2.0349621 -2.0349558 -2.0347494 -2.0347467 -2.0342606 :EIG00026: -2.0342522 -2.0341849 -2.0340490 -2.0339796 -2.0339376 :EIG00031: -2.0338579 -2.0338377 -1.4882233 -1.4786743 -0.4310127 :EIG00036: -0.4304612 -0.4254691 -0.3859211 -0.3802550 -0.3802520 :EIG00041: -0.3410116 -0.2409816 -0.2236331 -0.2037336 0.1553572 :EIG00046: 0.1717070 0.1820079 0.2744828 0.2864382 0.2876616 :EIG00051: 0.2957257 0.2991546 0.3256535 0.3387466 0.3547413 :EIG00056: 0.3549519 0.3704912 0.3714422 0.3836642 0.3881571 :EIG00061: 0.4290867 0.4315803 0.4340614 0.4406454 0.4528513 :EIG00066: 0.4546570 0.4723152 0.4733155 0.4921828 0.4931258 :EIG00071: 0.5145397 0.5360590 0.5457951 0.5882549 0.6940511 :EIG00076: 0.7002180 0.7010942 0.7539521 0.7669214 0.8230850 :EIG00081: 0.8281661 0.8539372 0.8792337 0.9342051 0.9344248 :EIG00086: 0.9371192 0.9404682 0.9517113 0.9726130 0.9806842 :EIG00091: 1.0274165 1.0996189 1.0997164 1.1026789 1.1053166 :EIG00096: 1.1242347 1.1335935 1.1538748 1.1547041 1.1564973 :EIG00101: 1.1598955 1.1622112 1.1622389 1.1743362 1.1779807 :EIG00106: 1.1809495 1.1890049 1.2082351 1.2084621 1.2379154 :EIG00111: 1.2605257 1.2727455 1.3129545 1.3776841 1.3776964 :EIG00116: 1.4451334 1.4466012 1.4822657 1.5005638 1.5060321 :EIG00121: 1.5098109 1.5308419 1.5425150 1.5609568 1.5612475 :EIG00126: 1.5634441 1.6005417 1.6141004 1.6341874 1.6398126 :EIG00131: 1.7238579 1.7310324 1.7606536 1.7962011 1.8692069 :EIG00136: 1.8802298 1.9238231 1.9355797 1.9372386 1.9981318 :EIG00141: 1.9982726 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386980 0.417394 2.00000000 :BAN00061: 61 0.399766 0.432192 2.00000000 :BAN00062: 62 0.414079 0.435162 2.00000000 :BAN00063: 63 0.416374 0.449102 2.00000000 :BAN00064: 64 0.417527 0.454342 2.00000000 :BAN00065: 65 0.425376 0.469648 2.00000000 :BAN00066: 66 0.426844 0.472408 2.00000000 :BAN00067: 67 0.436812 0.479775 2.00000000 :BAN00068: 68 0.437453 0.495733 1.93463663 :BAN00069: 69 0.478005 0.569812 0.06346708 :BAN00070: 70 0.483441 0.574667 0.00189629 :BAN00071: 71 0.508112 0.598826 0.00000000 :BAN00072: 72 0.514523 0.605013 0.00000000 :BAN00073: 73 0.535723 0.632037 0.00000000 :BAN00074: 74 0.545703 0.634369 0.00000000 :BAN00075: 75 0.585165 0.694051 0.00000000 Energy to separate low and high energystates: 0.10536 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4304 5.3056 0.0264 2.1514 2.1556 2.1234 1.1375 1.0621 1.0341 1.0998 0.9721 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2986 6.0620 -3.3393 0.0757 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3684 0.2879 5.2299 0.4255 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -1.00368 0.34672 0.65696 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4262 7.0939 0.0263 2.1550 2.1502 2.1210 1.4466 1.2929 1.5130 1.4009 1.4406 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3392 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2542 0.3642 0.2891 7.0183 0.3993 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.67442 -0.72985 1.40427 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587310.0171 0.0103 0.5290 0.5278 0.5305 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2594 0.0175 -0.3869 9.9596 -2.0345 0.0004 -1.5521 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5698 0.2900 0.0574 0.3935 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21544 2.76776 0.45993 -0.24448 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058971 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2045 0.0241 1.6553 1.6432 1.6432 0.0443 0.0408 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7514 -0.3981 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1904 0.2849 0.1992 0.3432 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77948 -0.86334 4.38965 4.38983 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.921562536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137967954 Ry :2S 001: 2S -59.077957889 Ry :2PP001: 2P* -50.879237481 Ry :2P 001: 2P -49.964095880 Ry :3S 001: 3S -5.842364332 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138091938 Ry :2S 002: 2S -59.078085430 Ry :2PP002: 2P* -50.879367490 Ry :2P 002: 2P -49.964225605 Ry :3S 002: 3S -5.842314839 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.269 392.269 -0.016 0.000 :1S 003: 1S -858.597112013 Ry :2S 003: 2S -108.076703797 Ry :2PP003: 2P* -96.557201753 Ry :2P 003: 2P -93.875434647 Ry :3S 003: 3S -12.950658531 Ry :3PP003: 3P* -9.080246931 Ry :3P 003: 3P -8.710251111 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446296133 Ry :2S 004: 2S -430.952471835 Ry :2PP004: 2P* -406.070416678 Ry :2P 004: 2P -378.049186607 Ry :3S 004: 3S -90.137321874 Ry :3PP004: 3P* -79.674879864 Ry :3P 004: 3P -74.261414243 Ry :3DD004: 3D* -55.838279162 Ry :3D 004: 3D -54.682983080 Ry :4S 004: 4S -16.849725054 Ry :4PP004: 4P* -13.046223665 Ry :4P 004: 4P -11.908741332 Ry :4DD004: 4D* -5.687450316 Ry :4D 004: 4D -5.494351923 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102049 0.000000 14798.373635 14804.475684 :RTO002: 2 6.099065 0.000000 14798.377220 14804.476286 :RTO003: 3 40.482608 0.000000 34820.810348 34861.292956 :RTO004: 4 272.512665 0.000000 320142.194669 320414.707334 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4121554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113795 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96156 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4193609 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120168 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0093246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005968 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004679 :DIS : CHARGE DISTANCE ( 0.0093246 for atom 1 spin 1) 0.0024611 :BIG check (qbig,qrms,qtot) 0.311D-02 0.299D-02 0.246D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59184 DISTAN 0.127D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.385D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Bounds 0.103D+00 0.200D+00 0.749D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.073 RED 0.981 PRED 0.004 NEXT 0.133 :INFO : DMIXM and Projections 0.103D+00 0.133D+00 :DIRP : |BROYD|= 0.237D-01 |PRATT|= 0.322D-02 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.336D-01 |PRATT|= 0.104D-01 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4355918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8105574 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95823321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.013 -67.011 0.548 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.548 0.000 -67.011 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.548000000 0.000000000 -67.011000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51374E+00 :EFG001: EFG = 1.01585 *10**21 V / m**2 V20 TOT/SRF= 0.87975 -0.02719 V22 TOT/SRF= -0.31134 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81926 0.00000 0.00000 -0.81926 0.00000 0.00000 0.00000 -0.19659 0.00000 0.00000 -0.19659 0.00000 0.00000 0.00000 1.01585 0.00000 0.00000 1.01585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61296 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51402E+00 :EFG002: EFG = 0.93883 *10**21 V / m**2 V20 TOT/SRF= 0.81305 -0.02742 V22 TOT/SRF= -0.29968 -0.00095 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76910 0.00000 0.00000 -0.76910 0.00000 0.00000 0.00000 -0.16973 0.00000 0.00000 -0.16973 0.00000 0.00000 0.00000 0.93883 0.00000 0.00000 0.93883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63842 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29487E+00 :EFG003: EFG = 0.41706 *10**21 V / m**2 V20 TOT/SRF= -0.19844 0.00146 V22 TOT/SRF= -0.30222 -0.00625 V22M TOT/SRF= 0.01277 -0.00012 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18765 0.01277 0.00000 -0.18792 0.00000 0.00000 0.01277 0.41680 0.00000 0.00000 0.41706 0.00000 0.00000 0.00000 -0.22914 0.00000 0.00000 -0.22914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0211 0.0000 -0.0211 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.09883 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17435E+00 :EFG004: EFG = -8.84911 *10**21 V / m**2 V20 TOT/SRF= 3.85451 0.02144 V22 TOT/SRF= -6.62368 -0.03672 V22M TOT/SRF= 0.01689 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84908 0.01689 0.00000 -8.84911 0.00000 0.00000 0.01689 4.39828 0.00000 0.00000 4.39830 0.00000 0.00000 0.00000 4.45080 0.00000 0.00000 4.45080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0013 0.0000 -0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.424 -456.424 0.398 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747547E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434253E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2163102E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2163102E-04 :DEN : DENSITY INTEGRALS = -24452.60440181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35794 -0.35794 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60412 -0.60412 :VZERO:v0,v0c,v0x -1.13647 -0.35794 -0.77852 v5,v5c,v5x -1.13647 -0.35794 -0.77852 :VZERY:v0,v0c,v0x -1.41400 -0.60412 -0.80988 v5,v5c,v5x -1.41400 -0.60412 -0.80988 :VZERX:v0,v0c,v0x -0.46426 0.19274 -0.65700 v5,v5c,v5x -0.46426 0.19274 -0.65700 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3845278 -3.3837394 -3.3827183 -3.3820870 -3.3787663 :EIG00006: -3.3780873 -3.3769124 -3.3764299 -3.3737010 -3.3731222 :EIG00011: -3.3729204 -3.3723785 -2.0351623 -2.0350911 -2.0349707 :EIG00016: -2.0349453 -2.0349387 -2.0348708 -2.0348089 -2.0348054 :EIG00021: -2.0347968 -2.0347905 -2.0345711 -2.0345684 -2.0340751 :EIG00026: -2.0340647 -2.0339962 -2.0338604 -2.0338125 -2.0337674 :EIG00031: -2.0336897 -2.0336706 -1.4878086 -1.4782622 -0.4305737 :EIG00036: -0.4299836 -0.4250114 -0.3854676 -0.3798315 -0.3797864 :EIG00041: -0.3406239 -0.2405957 -0.2232622 -0.2033613 0.1556675 :EIG00046: 0.1720660 0.1822683 0.2745884 0.2864258 0.2877382 :EIG00051: 0.2961556 0.2994814 0.3254996 0.3389200 0.3548957 :EIG00056: 0.3551617 0.3705654 0.3712756 0.3835711 0.3880369 :EIG00061: 0.4290644 0.4319723 0.4338952 0.4405699 0.4525135 :EIG00066: 0.4544803 0.4720495 0.4733634 0.4921124 0.4931545 :EIG00071: 0.5142403 0.5359060 0.5455416 0.5888079 0.6943690 :EIG00076: 0.7003719 0.7012974 0.7544210 0.7672416 0.8235109 :EIG00081: 0.8285350 0.8542215 0.8794598 0.9346577 0.9348679 :EIG00086: 0.9375993 0.9409085 0.9522169 0.9730410 0.9809703 :EIG00091: 1.0279386 1.1000645 1.1001498 1.1031569 1.1057075 :EIG00096: 1.1246454 1.1340378 1.1543185 1.1550756 1.1569140 :EIG00101: 1.1603259 1.1626321 1.1626529 1.1747944 1.1783888 :EIG00106: 1.1813704 1.1894385 1.2086254 1.2088546 1.2383500 :EIG00111: 1.2609994 1.2731349 1.3134227 1.3781059 1.3781089 :EIG00116: 1.4455615 1.4470094 1.4827138 1.5009520 1.5064973 :EIG00121: 1.5102473 1.5312343 1.5429678 1.5614022 1.5616886 :EIG00126: 1.5637377 1.6009422 1.6145547 1.6345275 1.6402128 :EIG00131: 1.7243264 1.7314830 1.7610769 1.7966501 1.8696845 :EIG00136: 1.8806888 1.9242851 1.9360938 1.9377034 1.9985802 :EIG00141: 1.9987067 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386933 0.417338 2.00000000 :BAN00061: 61 0.399642 0.432003 2.00000000 :BAN00062: 62 0.414075 0.435174 2.00000000 :BAN00063: 63 0.416162 0.448942 2.00000000 :BAN00064: 64 0.417341 0.454166 2.00000000 :BAN00065: 65 0.425212 0.469472 2.00000000 :BAN00066: 66 0.426681 0.472123 2.00000000 :BAN00067: 67 0.436677 0.479572 2.00000000 :BAN00068: 68 0.437342 0.495773 1.93450752 :BAN00069: 69 0.478035 0.570043 0.06380182 :BAN00070: 70 0.483465 0.574896 0.00170934 :BAN00071: 71 0.508095 0.599003 0.00000000 :BAN00072: 72 0.514223 0.605217 0.00000000 :BAN00073: 73 0.535459 0.632157 0.00000000 :BAN00074: 74 0.545552 0.634481 0.00000000 :BAN00075: 75 0.585152 0.694369 0.00000000 Energy to separate low and high energystates: 0.10567 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48409 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57378 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3180 0.0263 2.1513 2.1555 2.1233 1.1394 1.0642 1.0375 1.1013 0.9756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3399 0.0758 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2527 0.3681 0.2880 5.2422 0.4253 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.98654 0.28518 0.70137 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944986 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0932 0.0263 2.1549 2.1502 2.1209 1.4471 1.2924 1.5123 1.4004 1.4410 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3394 0.0757 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3640 0.2892 7.0175 0.3991 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.59626 -0.74795 1.34421 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810704 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586110.0170 0.0103 0.5286 0.5274 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2591 0.0175 -0.3863 9.9597 -2.0343 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5686 0.2901 0.0573 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21085 2.75327 0.45572 -0.24486 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058038 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6553 1.6431 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4799 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1901 0.2851 0.1985 0.3432 0.0231 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79557 -0.85804 4.39762 4.39795 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.911713271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138474423 Ry :2S 001: 2S -59.078706528 Ry :2PP001: 2P* -50.879961566 Ry :2P 001: 2P -49.964822102 Ry :3S 001: 3S -5.842989366 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138413588 Ry :2S 002: 2S -59.078379724 Ry :2PP002: 2P* -50.879667590 Ry :2P 002: 2P -49.964525167 Ry :3S 002: 3S -5.842489894 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.201 390.201 0.128 0.000 :1S 003: 1S -858.597076961 Ry :2S 003: 2S -108.076600100 Ry :2PP003: 2P* -96.557108476 Ry :2P 003: 2P -93.875340047 Ry :3S 003: 3S -12.950497404 Ry :3PP003: 3P* -9.080084640 Ry :3P 003: 3P -8.710087628 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446374749 Ry :2S 004: 2S -430.952497217 Ry :2PP004: 2P* -406.070455973 Ry :2P 004: 2P -378.049221281 Ry :3S 004: 3S -90.137202515 Ry :3PP004: 3P* -79.674767506 Ry :3P 004: 3P -74.261295004 Ry :3DD004: 3D* -55.838180738 Ry :3D 004: 3D -54.682882159 Ry :4S 004: 4S -16.849469029 Ry :4PP004: 4P* -13.045962943 Ry :4P 004: 4P -11.908473871 Ry :4DD004: 4D* -5.687169776 Ry :4D 004: 4D -5.494069204 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103493 0.000000 14798.375489 14804.478982 :RTO002: 2 6.099723 0.000000 14798.380711 14804.480434 :RTO003: 3 40.485676 0.000000 34820.813000 34861.298676 :RTO004: 4 272.510144 0.000000 320142.216156 320414.726300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3970041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0528221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101847 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.95993 1.00012 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4355918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8105574 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002994 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005598 :DIS : CHARGE DISTANCE ( 0.0005598 for atom 4 spin 1) 0.0003472 :BIG check (qbig,qrms,qtot) 0.187D-03 0.258D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62506 DISTAN 0.274D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.374D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.288D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.885 RED 0.112 PRED 0.133 NEXT 0.981 :INFO : DMIXM and Projections 0.102D+00 0.981D+00 :DIRP : |BROYD|= 0.368D-03 |PRATT|= 0.648D-03 ANGLE= 38.1 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.115D-02 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4354582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522017 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8105504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96067152 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.225 -66.223 0.526 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.526 0.000 -66.223 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.526000000 0.000000000 -66.223000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51374E+00 :EFG001: EFG = 1.01501 *10**21 V / m**2 V20 TOT/SRF= 0.87903 -0.02721 V22 TOT/SRF= -0.31013 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81763 0.00000 0.00000 -0.81763 0.00000 0.00000 0.00000 -0.19738 0.00000 0.00000 -0.19738 0.00000 0.00000 0.00000 1.01501 0.00000 0.00000 1.01501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61108 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51402E+00 :EFG002: EFG = 0.93782 *10**21 V / m**2 V20 TOT/SRF= 0.81217 -0.02743 V22 TOT/SRF= -0.30312 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77202 0.00000 0.00000 -0.77202 0.00000 0.00000 0.00000 -0.16579 0.00000 0.00000 -0.16579 0.00000 0.00000 0.00000 0.93782 0.00000 0.00000 0.93782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64643 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29486E+00 :EFG003: EFG = 0.42214 *10**21 V / m**2 V20 TOT/SRF= -0.20113 0.00143 V22 TOT/SRF= -0.30583 -0.00625 V22M TOT/SRF= 0.01055 -0.00012 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18971 0.01055 0.00000 -0.18989 0.00000 0.00000 0.01055 0.42196 0.00000 0.00000 0.42214 0.00000 0.00000 0.00000 -0.23225 0.00000 0.00000 -0.23225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0172 0.0000 -0.0172 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.10034 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17435E+00 :EFG004: EFG = -8.84859 *10**21 V / m**2 V20 TOT/SRF= 3.85143 0.02144 V22 TOT/SRF= -6.62495 -0.03674 V22M TOT/SRF= 0.01523 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84857 0.01523 0.00000 -8.84859 0.00000 0.00000 0.01523 4.40133 0.00000 0.00000 4.40135 0.00000 0.00000 0.00000 4.44724 0.00000 0.00000 4.44724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.662 -456.661 0.280 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747408E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434856E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2163581E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2163581E-04 :DEN : DENSITY INTEGRALS = -24452.60615379 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35794 -0.35794 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60413 -0.60413 :VZERO:v0,v0c,v0x -1.13646 -0.35794 -0.77852 v5,v5c,v5x -1.13646 -0.35794 -0.77852 :VZERY:v0,v0c,v0x -1.41401 -0.60413 -0.80988 v5,v5c,v5x -1.41401 -0.60413 -0.80988 :VZERX:v0,v0c,v0x -0.46426 0.19274 -0.65700 v5,v5c,v5x -0.46426 0.19274 -0.65700 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844899 -3.3837157 -3.3826848 -3.3820535 -3.3787270 :EIG00006: -3.3780646 -3.3768794 -3.3763969 -3.3736810 -3.3731024 :EIG00011: -3.3728893 -3.3723472 -2.0351871 -2.0351142 -2.0349954 :EIG00016: -2.0349700 -2.0349635 -2.0348942 -2.0348323 -2.0348284 :EIG00021: -2.0348199 -2.0348136 -2.0345945 -2.0345918 -2.0340991 :EIG00026: -2.0340889 -2.0340208 -2.0338849 -2.0338356 -2.0337910 :EIG00031: -2.0337131 -2.0336937 -1.4878136 -1.4782673 -0.4305757 :EIG00036: -0.4299912 -0.4250131 -0.3854683 -0.3798334 -0.3797944 :EIG00041: -0.3406309 -0.2406047 -0.2232709 -0.2033689 0.1556667 :EIG00046: 0.1720636 0.1822744 0.2745981 0.2864353 0.2877508 :EIG00051: 0.2961496 0.2994840 0.3255225 0.3389248 0.3549020 :EIG00056: 0.3551642 0.3705800 0.3712923 0.3835919 0.3880538 :EIG00061: 0.4290786 0.4319671 0.4339146 0.4405903 0.4525368 :EIG00066: 0.4545043 0.4720763 0.4733769 0.4921286 0.4931689 :EIG00071: 0.5142705 0.5359312 0.5455626 0.5888054 0.6943674 :EIG00076: 0.7003758 0.7013034 0.7544173 0.7672476 0.8235116 :EIG00081: 0.8285365 0.8542260 0.8794678 0.9346545 0.9348704 :EIG00086: 0.9375941 0.9409087 0.9522131 0.9730415 0.9809739 :EIG00091: 1.0279334 1.1000577 1.1001457 1.1031538 1.1057086 :EIG00096: 1.1246412 1.1340323 1.1543100 1.1550727 1.1569097 :EIG00101: 1.1603213 1.1626268 1.1626486 1.1747935 1.1783857 :EIG00106: 1.1813644 1.1894311 1.2086215 1.2088551 1.2383436 :EIG00111: 1.2609957 1.2731303 1.3134178 1.3781031 1.3781042 :EIG00116: 1.4455568 1.4470058 1.4827113 1.5009526 1.5064953 :EIG00121: 1.5102418 1.5312318 1.5429639 1.5613988 1.5616889 :EIG00126: 1.5637426 1.6009418 1.6145531 1.6345262 1.6402127 :EIG00131: 1.7243260 1.7314842 1.7610765 1.7966473 1.8696837 :EIG00136: 1.8806871 1.9242802 1.9360895 1.9377044 1.9985800 :EIG00141: 1.9987100 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386948 0.417353 2.00000000 :BAN00061: 61 0.399658 0.432024 2.00000000 :BAN00062: 62 0.414101 0.435187 2.00000000 :BAN00063: 63 0.416183 0.448965 2.00000000 :BAN00064: 64 0.417357 0.454190 2.00000000 :BAN00065: 65 0.425232 0.469499 2.00000000 :BAN00066: 66 0.426701 0.472152 2.00000000 :BAN00067: 67 0.436695 0.479596 2.00000000 :BAN00068: 68 0.437364 0.495788 1.93452584 :BAN00069: 69 0.478049 0.570048 0.06376168 :BAN00070: 70 0.483480 0.574902 0.00171248 :BAN00071: 71 0.508109 0.599010 0.00000000 :BAN00072: 72 0.514254 0.605224 0.00000000 :BAN00073: 73 0.535480 0.632165 0.00000000 :BAN00074: 74 0.545577 0.634489 0.00000000 :BAN00075: 75 0.585165 0.694367 0.00000000 Energy to separate low and high energystates: 0.10567 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48411 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57380 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3176 0.0263 2.1513 2.1555 2.1233 1.1394 1.0641 1.0374 1.1012 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0620 -3.3398 0.0758 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2527 0.3681 0.2880 5.2418 0.4253 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.98504 0.28942 0.69562 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0932 0.0263 2.1549 2.1502 2.1209 1.4471 1.2924 1.5123 1.4003 1.4410 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3394 0.0757 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3640 0.2892 7.0175 0.3991 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.59636 -0.74963 1.34599 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810791 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586210.0170 0.0103 0.5286 0.5274 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2591 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5687 0.2901 0.0573 0.3934 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21173 2.75361 0.45607 -0.24435 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058071 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2038 0.0240 1.6553 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4799 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1901 0.2851 0.1985 0.3432 0.0231 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79511 -0.85816 4.39693 4.39818 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.911489737 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138438647 Ry :2S 001: 2S -59.078657548 Ry :2PP001: 2P* -50.879913422 Ry :2P 001: 2P -49.964773878 Ry :3S 001: 3S -5.842955492 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138346194 Ry :2S 002: 2S -59.078324066 Ry :2PP002: 2P* -50.879609886 Ry :2P 002: 2P -49.964467646 Ry :3S 002: 3S -5.842461227 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.377 390.377 0.164 0.000 :1S 003: 1S -858.597103540 Ry :2S 003: 2S -108.076627361 Ry :2PP003: 2P* -96.557135628 Ry :2P 003: 2P -93.875367211 Ry :3S 003: 3S -12.950522278 Ry :3PP003: 3P* -9.080109314 Ry :3P 003: 3P -8.710112175 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446329774 Ry :2S 004: 2S -430.952461814 Ry :2PP004: 2P* -406.070418252 Ry :2P 004: 2P -378.049184334 Ry :3S 004: 3S -90.137188998 Ry :3PP004: 3P* -79.674752932 Ry :3P 004: 3P -74.261281431 Ry :3DD004: 3D* -55.838164158 Ry :3D 004: 3D -54.682865946 Ry :4S 004: 4S -16.849472544 Ry :4PP004: 4P* -13.045966799 Ry :4P 004: 4P -11.908478335 Ry :4DD004: 4D* -5.687174961 Ry :4D 004: 4D -5.494074544 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103428 0.000000 14798.375364 14804.478791 :RTO002: 2 6.099704 0.000000 14798.380101 14804.479805 :RTO003: 3 40.486044 0.000000 34820.813110 34861.299154 :RTO004: 4 272.510899 0.000000 320142.213257 320414.724156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3974564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8102698 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559204 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.95996 1.00012 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4354582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522017 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8105504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001933 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002284 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004800 :DIS : CHARGE DISTANCE ( 0.0004800 for atom 4 spin 1) 0.0002665 :BIG check (qbig,qrms,qtot) 0.160D-03 0.203D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62508 DISTAN 0.264D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.297D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.267D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Bounds 0.121D+00 0.200D+00 0.133D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 2.674 RED 0.845 PRED 0.981 NEXT 0.751 :INFO : DMIXM and Projections 0.121D+00 0.751D+00 :DIRP : |BROYD|= 0.280D-02 |PRATT|= 0.685D-03 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.422D-02 |PRATT|= 0.112D-02 ANGLE= 9.8 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4366601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526982 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103979 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0560355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96057555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.285 -66.284 0.444 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.444 0.000 -66.284 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.444000000 0.000000000 -66.284000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 1.01123 *10**21 V / m**2 V20 TOT/SRF= 0.87575 -0.02728 V22 TOT/SRF= -0.30850 -0.00125 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81412 0.00000 0.00000 -0.81412 0.00000 0.00000 0.00000 -0.19712 0.00000 0.00000 -0.19712 0.00000 0.00000 0.00000 1.01123 0.00000 0.00000 1.01123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61015 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51403E+00 :EFG002: EFG = 0.93956 *10**21 V / m**2 V20 TOT/SRF= 0.81368 -0.02746 V22 TOT/SRF= -0.31694 -0.00109 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78673 0.00000 0.00000 -0.78673 0.00000 0.00000 0.00000 -0.15284 0.00000 0.00000 -0.15284 0.00000 0.00000 0.00000 0.93956 0.00000 0.00000 0.93956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.67467 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29489E+00 :EFG003: EFG = 0.43255 *10**21 V / m**2 V20 TOT/SRF= -0.20756 0.00135 V22 TOT/SRF= -0.31269 -0.00623 V22M TOT/SRF= 0.00423 -0.00012 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19286 0.00423 0.00000 -0.19288 0.00000 0.00000 0.00423 0.43252 0.00000 0.00000 0.43255 0.00000 0.00000 0.00000 -0.23966 0.00000 0.00000 -0.23966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0068 0.0000 -0.0068 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10815 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17443E+00 :EFG004: EFG = -8.84961 *10**21 V / m**2 V20 TOT/SRF= 3.84451 0.02143 V22 TOT/SRF= -6.62998 -0.03679 V22M TOT/SRF= 0.00959 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84960 0.00959 0.00000 -8.84961 0.00000 0.00000 0.00959 4.41035 0.00000 0.00000 4.41036 0.00000 0.00000 0.00000 4.43925 0.00000 0.00000 4.43925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.421 -457.421 -0.182 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747504E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437033E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2166494E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2166494E-04 :DEN : DENSITY INTEGRALS = -24452.61223501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35804 -0.35804 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60421 -0.60421 :VZERO:v0,v0c,v0x -1.13658 -0.35804 -0.77855 v5,v5c,v5x -1.13658 -0.35804 -0.77855 :VZERY:v0,v0c,v0x -1.41412 -0.60421 -0.80991 v5,v5c,v5x -1.41412 -0.60421 -0.80991 :VZERX:v0,v0c,v0x -0.46428 0.19274 -0.65702 v5,v5c,v5x -0.46428 0.19274 -0.65702 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844421 -3.3837322 -3.3826399 -3.3820086 -3.3786727 :EIG00006: -3.3780873 -3.3768397 -3.3763572 -3.3736618 -3.3730827 :EIG00011: -3.3728950 -3.3723535 -2.0352323 -2.0351555 -2.0350407 :EIG00016: -2.0350153 -2.0350087 -2.0349353 -2.0348737 -2.0348695 :EIG00021: -2.0348613 -2.0348550 -2.0346356 -2.0346330 -2.0341415 :EIG00026: -2.0341322 -2.0340651 -2.0339290 -2.0338765 -2.0338338 :EIG00031: -2.0337550 -2.0337348 -1.4877820 -1.4782361 -0.4305307 :EIG00036: -0.4299619 -0.4249667 -0.3854193 -0.3797897 -0.3797681 :EIG00041: -0.3406142 -0.2405921 -0.2232593 -0.2033536 0.1556889 :EIG00046: 0.1720895 0.1823130 0.2746244 0.2864479 0.2877816 :EIG00051: 0.2961748 0.2995224 0.3255533 0.3389467 0.3549284 :EIG00056: 0.3551825 0.3706133 0.3713038 0.3836233 0.3880727 :EIG00061: 0.4291018 0.4319906 0.4339331 0.4406250 0.4525480 :EIG00066: 0.4545317 0.4721028 0.4734074 0.4921537 0.4931960 :EIG00071: 0.5143041 0.5359673 0.5455758 0.5888596 0.6943916 :EIG00076: 0.7003956 0.7013348 0.7544544 0.7672930 0.8235577 :EIG00081: 0.8285757 0.8542618 0.8795041 0.9346906 0.9349252 :EIG00086: 0.9376300 0.9409550 0.9522587 0.9730894 0.9810074 :EIG00091: 1.0279751 1.1000857 1.1001819 1.1031987 1.1057500 :EIG00096: 1.1246735 1.1340662 1.1543336 1.1551026 1.1569451 :EIG00101: 1.1603563 1.1626563 1.1626812 1.1748417 1.1784242 :EIG00106: 1.1813944 1.1894570 1.2086476 1.2088969 1.2383709 :EIG00111: 1.2610339 1.2731559 1.3134522 1.3781317 1.3781359 :EIG00116: 1.4455884 1.4470339 1.4827492 1.5009931 1.5065360 :EIG00121: 1.5102671 1.5312623 1.5429993 1.5614326 1.5617347 :EIG00126: 1.5637801 1.6009804 1.6145948 1.6345528 1.6402479 :EIG00131: 1.7243745 1.7315332 1.7611166 1.7966802 1.8697285 :EIG00136: 1.8807255 1.9243114 1.9361296 1.9377533 1.9986216 :EIG00141: 1.9987623 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386973 0.417381 2.00000000 :BAN00061: 61 0.399675 0.432043 2.00000000 :BAN00062: 62 0.414117 0.435211 2.00000000 :BAN00063: 63 0.416199 0.448994 2.00000000 :BAN00064: 64 0.417361 0.454217 2.00000000 :BAN00065: 65 0.425252 0.469527 2.00000000 :BAN00066: 66 0.426719 0.472185 2.00000000 :BAN00067: 67 0.436715 0.479624 2.00000000 :BAN00068: 68 0.437387 0.495822 1.93456781 :BAN00069: 69 0.478079 0.570082 0.06372353 :BAN00070: 70 0.483507 0.574936 0.00170867 :BAN00071: 71 0.508135 0.599042 0.00000000 :BAN00072: 72 0.514287 0.605257 0.00000000 :BAN00073: 73 0.535493 0.632190 0.00000000 :BAN00074: 74 0.545613 0.634513 0.00000000 :BAN00075: 75 0.585186 0.694392 0.00000000 Energy to separate low and high energystates: 0.10569 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48413 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57383 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.177366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3168 0.0263 2.1513 2.1555 2.1233 1.1394 1.0639 1.0370 1.1012 0.9753 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2527 0.3681 0.2880 5.2410 0.4254 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.97800 0.29833 0.67968 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.945787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0940 0.0263 2.1549 2.1502 2.1209 1.4473 1.2925 1.5125 1.4005 1.4412 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3394 0.0757 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3640 0.2893 7.0183 0.3992 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.59062 -0.75426 1.34487 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586310.0170 0.0103 0.5287 0.5275 0.5302 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5687 0.2902 0.0573 0.3934 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21284 2.75731 0.45705 -0.24422 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058056 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6553 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1901 0.2851 0.1984 0.3432 0.0231 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79440 -0.85927 4.39483 4.39957 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.910774897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138369349 Ry :2S 001: 2S -59.078560636 Ry :2PP001: 2P* -50.879817694 Ry :2P 001: 2P -49.964678023 Ry :3S 001: 3S -5.842894687 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138301302 Ry :2S 002: 2S -59.078306549 Ry :2PP002: 2P* -50.879587906 Ry :2P 002: 2P -49.964446061 Ry :3S 002: 3S -5.842477994 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.912 390.912 0.314 0.000 :1S 003: 1S -858.597154427 Ry :2S 003: 2S -108.076677757 Ry :2PP003: 2P* -96.557185935 Ry :2P 003: 2P -93.875417526 Ry :3S 003: 3S -12.950569201 Ry :3PP003: 3P* -9.080155562 Ry :3P 003: 3P -8.710158081 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446166816 Ry :2S 004: 2S -430.952327639 Ry :2PP004: 2P* -406.070277215 Ry :2P 004: 2P -378.049045594 Ry :3S 004: 3S -90.137118356 Ry :3PP004: 3P* -79.674679221 Ry :3P 004: 3P -74.261210611 Ry :3DD004: 3D* -55.838084687 Ry :3D 004: 3D -54.682787537 Ry :4S 004: 4S -16.849449678 Ry :4PP004: 4P* -13.045944738 Ry :4P 004: 4P -11.908457838 Ry :4DD004: 4D* -5.687155897 Ry :4D 004: 4D -5.494055841 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103334 0.000000 14798.375240 14804.478573 :RTO002: 2 6.099928 0.000000 14798.379425 14804.479354 :RTO003: 3 40.487338 0.000000 34820.813404 34861.300742 :RTO004: 4 272.512650 0.000000 320142.204992 320414.717642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3968721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0537946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96041 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4366601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526982 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103979 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0560355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000647 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002535 :DIS : CHARGE DISTANCE ( 0.0008635 for atom 2 spin 1) 0.0003704 :BIG check (qbig,qrms,qtot) 0.288D-03 0.344D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62944 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.455D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.270D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Bounds 0.971D-01 0.200D+00 0.330D+00 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 2.695 RED 1.243 PRED 0.751 NEXT 0.303 :INFO : DMIXM and Projections 0.971D-01 0.303D+00 :DIRP : |BROYD|= 0.210D-02 |PRATT|= 0.256D-03 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.113D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4376718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8102705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96063470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.509 -66.509 0.132 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.132 0.000 -66.509 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.132000000 0.000000000 -66.509000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51382E+00 :EFG001: EFG = 1.00882 *10**21 V / m**2 V20 TOT/SRF= 0.87367 -0.02731 V22 TOT/SRF= -0.30815 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81256 0.00000 0.00000 -0.81256 0.00000 0.00000 0.00000 -0.19626 0.00000 0.00000 -0.19626 0.00000 0.00000 0.00000 1.00882 0.00000 0.00000 1.00882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61091 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94137 *10**21 V / m**2 V20 TOT/SRF= 0.81525 -0.02747 V22 TOT/SRF= -0.32552 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79620 0.00000 0.00000 -0.79620 0.00000 0.00000 0.00000 -0.14516 0.00000 0.00000 -0.14516 0.00000 0.00000 0.00000 0.94137 0.00000 0.00000 0.94137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69159 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.43676 *10**21 V / m**2 V20 TOT/SRF= -0.21053 0.00131 V22 TOT/SRF= -0.31521 -0.00621 V22M TOT/SRF= 0.00104 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19366 0.00104 0.00000 -0.19366 0.00000 0.00000 0.00104 0.43676 0.00000 0.00000 0.43676 0.00000 0.00000 0.00000 -0.24310 0.00000 0.00000 -0.24310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0017 0.0000 -0.0017 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.11319 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.85087 *10**21 V / m**2 V20 TOT/SRF= 3.84165 0.02143 V22 TOT/SRF= -6.63289 -0.03683 V22M TOT/SRF= 0.00642 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85087 0.00642 0.00000 -8.85087 0.00000 0.00000 0.00642 4.41491 0.00000 0.00000 4.41491 0.00000 0.00000 0.00000 4.43596 0.00000 0.00000 4.43596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.504 -457.504 -0.217 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438324E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168559E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168559E-04 :DEN : DENSITY INTEGRALS = -24452.61927583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80993 v5,v5c,v5x -1.41419 -0.60427 -0.80993 :VZERX:v0,v0c,v0x -0.46429 0.19274 -0.65703 v5,v5c,v5x -0.46429 0.19274 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844186 -3.3836728 -3.3825826 -3.3819513 -3.3786529 :EIG00006: -3.3780240 -3.3767740 -3.3762914 -3.3736603 -3.3730829 :EIG00011: -3.3728185 -3.3722752 -2.0352541 -2.0351756 -2.0350625 :EIG00016: -2.0350371 -2.0350305 -2.0349550 -2.0348940 -2.0348890 :EIG00021: -2.0348814 -2.0348751 -2.0346553 -2.0346527 -2.0341618 :EIG00026: -2.0341529 -2.0340863 -2.0339502 -2.0338963 -2.0338546 :EIG00031: -2.0337754 -2.0337548 -1.4877664 -1.4782208 -0.4305068 :EIG00036: -0.4299459 -0.4249380 -0.3853908 -0.3797672 -0.3797541 :EIG00041: -0.3405901 -0.2405726 -0.2232394 -0.2033334 0.1557201 :EIG00046: 0.1721184 0.1823546 0.2746624 0.2864785 0.2878244 :EIG00051: 0.2962004 0.2995595 0.3256015 0.3389796 0.3549631 :EIG00056: 0.3552138 0.3706604 0.3713381 0.3836707 0.3881109 :EIG00061: 0.4291395 0.4320172 0.4339736 0.4406716 0.4525844 :EIG00066: 0.4545814 0.4721514 0.4734487 0.4921932 0.4932391 :EIG00071: 0.5143564 0.5360199 0.5456134 0.5888945 0.6944197 :EIG00076: 0.7004238 0.7013707 0.7544878 0.7673347 0.8235925 :EIG00081: 0.8286100 0.8542998 0.8795470 0.9347200 0.9349647 :EIG00086: 0.9376571 0.9409907 0.9522857 0.9731242 0.9810441 :EIG00091: 1.0280013 1.1001018 1.1002022 1.1032238 1.1057874 :EIG00096: 1.1246927 1.1340840 1.1543445 1.1551234 1.1569620 :EIG00101: 1.1603751 1.1626743 1.1627006 1.1748729 1.1784427 :EIG00106: 1.1814076 1.1894699 1.2086753 1.2089333 1.2383887 :EIG00111: 1.2610654 1.2731818 1.3134797 1.3781570 1.3781637 :EIG00116: 1.4456150 1.4470638 1.4827835 1.5010302 1.5065703 :EIG00121: 1.5102955 1.5312933 1.5430302 1.5614613 1.5617700 :EIG00126: 1.5638212 1.6010168 1.6146270 1.6345848 1.6402873 :EIG00131: 1.7244125 1.7315726 1.7611531 1.7967153 1.8697683 :EIG00136: 1.8807628 1.9243399 1.9361647 1.9377945 1.9986609 :EIG00141: 1.9988073 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387014 0.417414 2.00000000 :BAN00061: 61 0.399711 0.432084 2.00000000 :BAN00062: 62 0.414209 0.435247 2.00000000 :BAN00063: 63 0.416240 0.449043 2.00000000 :BAN00064: 64 0.417411 0.454267 2.00000000 :BAN00065: 65 0.425294 0.469574 2.00000000 :BAN00066: 66 0.426760 0.472229 2.00000000 :BAN00067: 67 0.436755 0.479671 2.00000000 :BAN00068: 68 0.437443 0.495867 1.93461542 :BAN00069: 69 0.478121 0.570112 0.06368021 :BAN00070: 70 0.483547 0.574972 0.00170438 :BAN00071: 71 0.508174 0.599076 0.00000000 :BAN00072: 72 0.514340 0.605291 0.00000000 :BAN00073: 73 0.535530 0.632225 0.00000000 :BAN00074: 74 0.545666 0.634548 0.00000000 :BAN00075: 75 0.585222 0.694420 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3178 0.0263 2.1513 2.1555 2.1233 1.1397 1.0640 1.0373 1.1013 0.9756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3681 0.2881 5.2420 0.4254 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.97403 0.30112 0.67291 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0930 0.0263 2.1549 2.1502 2.1209 1.4471 1.2923 1.5123 1.4002 1.4411 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3640 0.2893 7.0173 0.3992 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.58395 -0.76043 1.34438 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586310.0170 0.0103 0.5287 0.5275 0.5302 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5688 0.2902 0.0573 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21483 2.75399 0.45701 -0.24217 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058074 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1901 0.2851 0.1984 0.3432 0.0231 0.3953 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79598 -0.85813 4.39474 4.40124 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.908114191 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138368070 Ry :2S 001: 2S -59.078549395 Ry :2PP001: 2P* -50.879806629 Ry :2P 001: 2P -49.964666927 Ry :3S 001: 3S -5.842895087 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138122356 Ry :2S 002: 2S -59.078149432 Ry :2PP002: 2P* -50.879426842 Ry :2P 002: 2P -49.964285355 Ry :3S 002: 3S -5.842380792 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.013 391.013 0.276 0.000 :1S 003: 1S -858.597183848 Ry :2S 003: 2S -108.076704913 Ry :2PP003: 2P* -96.557213342 Ry :2P 003: 2P -93.875444899 Ry :3S 003: 3S -12.950592671 Ry :3PP003: 3P* -9.080178611 Ry :3P 003: 3P -8.710180858 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446095368 Ry :2S 004: 2S -430.952270243 Ry :2PP004: 2P* -406.070216481 Ry :2P 004: 2P -378.048985977 Ry :3S 004: 3S -90.137091594 Ry :3PP004: 3P* -79.674650982 Ry :3P 004: 3P -74.261183753 Ry :3DD004: 3D* -55.838053683 Ry :3D 004: 3D -54.682757043 Ry :4S 004: 4S -16.849444877 Ry :4PP004: 4P* -13.045940223 Ry :4P 004: 4P -11.908453962 Ry :4DD004: 4D* -5.687152353 Ry :4D 004: 4D -5.494052421 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103382 0.000000 14798.375353 14804.478735 :RTO002: 2 6.099792 0.000000 14798.378138 14804.477931 :RTO003: 3 40.488186 0.000000 34820.813650 34861.301835 :RTO004: 4 272.514445 0.000000 320142.201122 320414.715567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3967674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0525273 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104331 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559275 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.95999 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4376718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8102705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001550 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001327 :DIS : CHARGE DISTANCE ( 0.0002412 for atom 2 spin 1) 0.0001762 :BIG check (qbig,qrms,qtot) 0.804D-04 0.128D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63332 DISTAN 0.492D-03 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.159D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.270D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Bounds 0.200D+00 0.200D+00 0.183D+00 0.183D+00 :DIRM : MEMORY 8/8 RESCALE 2.701 RED 0.352 PRED 0.303 NEXT 0.548 :INFO : DMIXM and Projections 0.183D+00 0.548D+00 :DIRP : |BROYD|= 0.440D-03 |PRATT|= 0.195D-03 ANGLE= 11.0 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.747D-03 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4374134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526911 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103102 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96059502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.491 -66.491 0.059 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.059 0.000 -66.491 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.059000000 0.000000000 -66.491000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51382E+00 :EFG001: EFG = 1.00172 *10**21 V / m**2 V20 TOT/SRF= 0.86752 -0.02732 V22 TOT/SRF= -0.30713 -0.00136 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80799 0.00000 0.00000 -0.80799 0.00000 0.00000 0.00000 -0.19373 0.00000 0.00000 -0.19373 0.00000 0.00000 0.00000 1.00172 0.00000 0.00000 1.00172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61320 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94028 *10**21 V / m**2 V20 TOT/SRF= 0.81431 -0.02748 V22 TOT/SRF= -0.32569 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79583 0.00000 0.00000 -0.79583 0.00000 0.00000 0.00000 -0.14445 0.00000 0.00000 -0.14445 0.00000 0.00000 0.00000 0.94028 0.00000 0.00000 0.94028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69274 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.44304 *10**21 V / m**2 V20 TOT/SRF= -0.21311 0.00130 V22 TOT/SRF= -0.32000 -0.00621 V22M TOT/SRF= -0.00119 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19696 -0.00119 0.00000 -0.19696 0.00000 0.00000 -0.00119 0.44303 0.00000 0.00000 0.44304 0.00000 0.00000 0.00000 -0.24607 0.00000 0.00000 -0.24607 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0019 0.0000 0.0019 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.11085 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.85055 *10**21 V / m**2 V20 TOT/SRF= 3.83876 0.02143 V22 TOT/SRF= -6.63424 -0.03684 V22M TOT/SRF= 0.00431 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85055 0.00431 0.00000 -8.85055 0.00000 0.00000 0.00431 4.41793 0.00000 0.00000 4.41793 0.00000 0.00000 0.00000 4.43262 0.00000 0.00000 4.43262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.676 -457.676 0.059 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439186E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439186E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169360E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169360E-04 :DEN : DENSITY INTEGRALS = -24452.62413752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41420 -0.60427 -0.80992 v5,v5c,v5x -1.41420 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844129 -3.3836706 -3.3825863 -3.3819550 -3.3786467 :EIG00006: -3.3780222 -3.3767785 -3.3762959 -3.3736628 -3.3730856 :EIG00011: -3.3728134 -3.3722699 -2.0352229 -2.0351432 -2.0350312 :EIG00016: -2.0350058 -2.0349993 -2.0349232 -2.0348619 -2.0348569 :EIG00021: -2.0348489 -2.0348427 -2.0346236 -2.0346209 -2.0341306 :EIG00026: -2.0341217 -2.0340552 -2.0339191 -2.0338639 -2.0338224 :EIG00031: -2.0337431 -2.0337224 -1.4877748 -1.4782292 -0.4305125 :EIG00036: -0.4299556 -0.4249420 -0.3853968 -0.3797731 -0.3797644 :EIG00041: -0.3405828 -0.2405640 -0.2232302 -0.2033265 0.1557229 :EIG00046: 0.1721204 0.1823600 0.2746639 0.2864838 0.2878273 :EIG00051: 0.2962022 0.2995644 0.3256030 0.3389830 0.3549701 :EIG00056: 0.3552173 0.3706598 0.3713407 0.3836715 0.3881147 :EIG00061: 0.4291406 0.4320223 0.4339756 0.4406718 0.4525897 :EIG00066: 0.4545803 0.4721511 0.4734495 0.4921980 0.4932387 :EIG00071: 0.5143574 0.5360198 0.5456162 0.5888900 0.6944237 :EIG00076: 0.7004291 0.7013743 0.7544901 0.7673336 0.8235907 :EIG00081: 0.8286082 0.8543008 0.8795480 0.9347162 0.9349637 :EIG00086: 0.9376552 0.9409891 0.9522800 0.9731244 0.9810463 :EIG00091: 1.0279953 1.1000943 1.1001963 1.1032170 1.1057895 :EIG00096: 1.1246865 1.1340774 1.1543352 1.1551182 1.1569555 :EIG00101: 1.1603696 1.1626682 1.1626952 1.1748701 1.1784368 :EIG00106: 1.1813992 1.1894618 1.2086776 1.2089374 1.2383835 :EIG00111: 1.2610654 1.2731853 1.3134780 1.3781543 1.3781624 :EIG00116: 1.4456174 1.4470658 1.4827858 1.5010349 1.5065688 :EIG00121: 1.5102973 1.5312959 1.5430328 1.5614574 1.5617677 :EIG00126: 1.5638247 1.6010211 1.6146239 1.6345898 1.6402906 :EIG00131: 1.7244141 1.7315717 1.7611537 1.7967148 1.8697691 :EIG00136: 1.8807620 1.9243390 1.9361661 1.9377935 1.9986604 :EIG00141: 1.9988088 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387017 0.417413 2.00000000 :BAN00061: 61 0.399715 0.432086 2.00000000 :BAN00062: 62 0.414212 0.435249 2.00000000 :BAN00063: 63 0.416242 0.449042 2.00000000 :BAN00064: 64 0.417410 0.454266 2.00000000 :BAN00065: 65 0.425295 0.469574 2.00000000 :BAN00066: 66 0.426762 0.472229 2.00000000 :BAN00067: 67 0.436758 0.479673 2.00000000 :BAN00068: 68 0.437446 0.495868 1.93460857 :BAN00069: 69 0.478121 0.570110 0.06368107 :BAN00070: 70 0.483549 0.574972 0.00171036 :BAN00071: 71 0.508178 0.599078 0.00000000 :BAN00072: 72 0.514341 0.605293 0.00000000 :BAN00073: 73 0.535533 0.632228 0.00000000 :BAN00074: 74 0.545666 0.634551 0.00000000 :BAN00075: 75 0.585225 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178403 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3178 0.0263 2.1513 2.1555 2.1233 1.1397 1.0640 1.0372 1.1013 0.9756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3681 0.2881 5.2420 0.4254 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.97487 0.30356 0.67132 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0930 0.0263 2.1549 2.1502 2.1209 1.4470 1.2923 1.5123 1.4002 1.4411 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3640 0.2893 7.0173 0.3992 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.58682 -0.75999 1.34681 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586310.0170 0.0103 0.5287 0.5275 0.5302 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5688 0.2902 0.0573 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21455 2.75413 0.45680 -0.24225 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058081 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1901 0.2851 0.1984 0.3432 0.0231 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79547 -0.85805 4.39400 4.40148 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.906754411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138403424 Ry :2S 001: 2S -59.078558469 Ry :2PP001: 2P* -50.879818522 Ry :2P 001: 2P -49.964678562 Ry :3S 001: 3S -5.842893732 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138136896 Ry :2S 002: 2S -59.078159785 Ry :2PP002: 2P* -50.879437701 Ry :2P 002: 2P -49.964296169 Ry :3S 002: 3S -5.842381873 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.168 391.168 0.081 0.000 :1S 003: 1S -858.597120916 Ry :2S 003: 2S -108.076650915 Ry :2PP003: 2P* -96.557157678 Ry :2P 003: 2P -93.875389452 Ry :3S 003: 3S -12.950559336 Ry :3PP003: 3P* -9.080145433 Ry :3P 003: 3P -8.710148119 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446064933 Ry :2S 004: 2S -430.952245706 Ry :2PP004: 2P* -406.070190453 Ry :2P 004: 2P -378.048960446 Ry :3S 004: 3S -90.137082040 Ry :3PP004: 3P* -79.674640703 Ry :3P 004: 3P -74.261174177 Ry :3DD004: 3D* -55.838041986 Ry :3D 004: 3D -54.682745602 Ry :4S 004: 4S -16.849448718 Ry :4PP004: 4P* -13.045944456 Ry :4P 004: 4P -11.908458792 Ry :4DD004: 4D* -5.687158090 Ry :4D 004: 4D -5.494058323 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103411 0.000000 14798.375843 14804.479255 :RTO002: 2 6.099752 0.000000 14798.378380 14804.478132 :RTO003: 3 40.487796 0.000000 34820.812977 34861.300773 :RTO004: 4 272.514909 0.000000 320142.198967 320414.713877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3968513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0525376 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103987 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.95998 1.00012 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4374134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0526911 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103102 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001903 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000853 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000689 :DIS : CHARGE DISTANCE ( 0.0001903 for atom 2 spin 1) 0.0001207 :BIG check (qbig,qrms,qtot) 0.634D-04 0.925D-04 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63394 DISTAN 0.275D-03 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.116D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.273D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Bounds 0.254D+00 0.200D+00 0.401D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.734 RED 0.719 PRED 0.548 NEXT 0.249 :INFO : DMIXM and Projections 0.200D+00 0.249D+00 :DIRP : |BROYD|= 0.401D-03 |PRATT|= 0.121D-03 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.589D-03 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4370199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527249 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103620 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96059249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.508 -66.508 0.140 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.140 0.000 -66.508 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.140000000 0.000000000 -66.508000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.99233 *10**21 V / m**2 V20 TOT/SRF= 0.85938 -0.02734 V22 TOT/SRF= -0.30647 -0.00139 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80263 0.00000 0.00000 -0.80263 0.00000 0.00000 0.00000 -0.18969 0.00000 0.00000 -0.18969 0.00000 0.00000 0.00000 0.99233 0.00000 0.00000 0.99233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61768 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.93995 *10**21 V / m**2 V20 TOT/SRF= 0.81402 -0.02748 V22 TOT/SRF= -0.32548 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79545 0.00000 0.00000 -0.79545 0.00000 0.00000 0.00000 -0.14450 0.00000 0.00000 -0.14450 0.00000 0.00000 0.00000 0.93995 0.00000 0.00000 0.93995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69254 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29493E+00 :EFG003: EFG = 0.45022 *10**21 V / m**2 V20 TOT/SRF= -0.21593 0.00129 V22 TOT/SRF= -0.32553 -0.00621 V22M TOT/SRF= -0.00357 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20087 -0.00357 0.00000 -0.20089 0.00000 0.00000 -0.00357 0.45020 0.00000 0.00000 0.45022 0.00000 0.00000 0.00000 -0.24933 0.00000 0.00000 -0.24933 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0055 0.0000 0.0055 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.10760 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17446E+00 :EFG004: EFG = -8.84981 *10**21 V / m**2 V20 TOT/SRF= 3.83568 0.02143 V22 TOT/SRF= -6.63528 -0.03684 V22M TOT/SRF= 0.00210 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84981 0.00210 0.00000 -8.84981 0.00000 0.00000 0.00210 4.42075 0.00000 0.00000 4.42075 0.00000 0.00000 0.00000 4.42906 0.00000 0.00000 4.42906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.829 -457.829 0.291 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746417E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746417E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440109E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440109E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170187E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170187E-04 :DEN : DENSITY INTEGRALS = -24452.62718389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844031 -3.3836728 -3.3825913 -3.3819600 -3.3786357 :EIG00006: -3.3780256 -3.3767859 -3.3763034 -3.3736575 -3.3730801 :EIG00011: -3.3728169 -3.3722736 -2.0351971 -2.0351163 -2.0350055 :EIG00016: -2.0349801 -2.0349735 -2.0348973 -2.0348355 -2.0348305 :EIG00021: -2.0348220 -2.0348158 -2.0345976 -2.0345950 -2.0341050 :EIG00026: -2.0340963 -2.0340298 -2.0338937 -2.0338372 -2.0337957 :EIG00031: -2.0337164 -2.0336956 -1.4877854 -1.4782398 -0.4305212 :EIG00036: -0.4299675 -0.4249493 -0.3854062 -0.3797817 -0.3797765 :EIG00041: -0.3405785 -0.2405585 -0.2232240 -0.2033226 0.1557232 :EIG00046: 0.1721196 0.1823623 0.2746633 0.2864880 0.2878276 :EIG00051: 0.2962009 0.2995657 0.3256032 0.3389840 0.3549745 :EIG00056: 0.3552186 0.3706569 0.3713425 0.3836705 0.3881177 :EIG00061: 0.4291400 0.4320243 0.4339762 0.4406701 0.4525950 :EIG00066: 0.4545776 0.4721496 0.4734481 0.4922012 0.4932362 :EIG00071: 0.5143573 0.5360177 0.5456183 0.5888815 0.6944248 :EIG00076: 0.7004320 0.7013746 0.7544886 0.7673291 0.8235854 :EIG00081: 0.8286033 0.8542988 0.8795460 0.9347096 0.9349589 :EIG00086: 0.9376500 0.9409839 0.9522711 0.9731208 0.9810455 :EIG00091: 1.0279859 1.1000843 1.1001875 1.1032074 1.1057881 :EIG00096: 1.1246777 1.1340681 1.1543238 1.1551105 1.1569463 :EIG00101: 1.1603610 1.1626596 1.1626871 1.1748637 1.1784279 :EIG00106: 1.1813884 1.1894513 1.2086770 1.2089377 1.2383755 :EIG00111: 1.2610616 1.2731856 1.3134730 1.3781489 1.3781581 :EIG00116: 1.4456163 1.4470647 1.4827844 1.5010357 1.5065636 :EIG00121: 1.5102962 1.5312952 1.5430317 1.5614503 1.5617617 :EIG00126: 1.5638249 1.6010217 1.6146174 1.6345916 1.6402907 :EIG00131: 1.7244116 1.7315669 1.7611507 1.7967111 1.8697660 :EIG00136: 1.8807577 1.9243347 1.9361635 1.9377887 1.9986565 :EIG00141: 1.9988063 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387018 0.417413 2.00000000 :BAN00061: 61 0.399718 0.432088 2.00000000 :BAN00062: 62 0.414205 0.435249 2.00000000 :BAN00063: 63 0.416243 0.449039 2.00000000 :BAN00064: 64 0.417406 0.454263 2.00000000 :BAN00065: 65 0.425295 0.469573 2.00000000 :BAN00066: 66 0.426762 0.472229 2.00000000 :BAN00067: 67 0.436759 0.479675 2.00000000 :BAN00068: 68 0.437445 0.495867 1.93460130 :BAN00069: 69 0.478119 0.570107 0.06368187 :BAN00070: 70 0.483548 0.574969 0.00171683 :BAN00071: 71 0.508180 0.599078 0.00000000 :BAN00072: 72 0.514341 0.605292 0.00000000 :BAN00073: 73 0.535535 0.632228 0.00000000 :BAN00074: 74 0.545664 0.634551 0.00000000 :BAN00075: 75 0.585225 0.694425 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3176 0.0263 2.1513 2.1555 2.1233 1.1397 1.0639 1.0372 1.1013 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3681 0.2881 5.2418 0.4254 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.97607 0.30575 0.67032 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0932 0.0263 2.1549 2.1502 2.1209 1.4470 1.2924 1.5124 1.4003 1.4411 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3640 0.2893 7.0175 0.3992 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.59005 -0.75848 1.34852 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586310.0170 0.0103 0.5287 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5687 0.2902 0.0573 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21422 2.75491 0.45671 -0.24248 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058104 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1901 0.2851 0.1985 0.3432 0.0231 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79513 -0.85829 4.39347 4.40166 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.905807219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138434521 Ry :2S 001: 2S -59.078560418 Ry :2PP001: 2P* -50.879823655 Ry :2P 001: 2P -49.964683405 Ry :3S 001: 3S -5.842883331 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138169932 Ry :2S 002: 2S -59.078186335 Ry :2PP002: 2P* -50.879465118 Ry :2P 002: 2P -49.964323511 Ry :3S 002: 3S -5.842393830 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.315 391.315 -0.092 0.000 :1S 003: 1S -858.597071667 Ry :2S 003: 2S -108.076608601 Ry :2PP003: 2P* -96.557114106 Ry :2P 003: 2P -93.875346044 Ry :3S 003: 3S -12.950531846 Ry :3PP003: 3P* -9.080118072 Ry :3P 003: 3P -8.710121049 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446046668 Ry :2S 004: 2S -430.952231097 Ry :2PP004: 2P* -406.070174847 Ry :2P 004: 2P -378.048945170 Ry :3S 004: 3S -90.137078232 Ry :3PP004: 3P* -79.674636377 Ry :3P 004: 3P -74.261170360 Ry :3DD004: 3D* -55.838036600 Ry :3D 004: 3D -54.682740402 Ry :4S 004: 4S -16.849454912 Ry :4PP004: 4P* -13.045950982 Ry :4P 004: 4P -11.908465803 Ry :4DD004: 4D* -5.687165873 Ry :4D 004: 4D -5.494066244 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103410 0.000000 14798.376375 14804.479784 :RTO002: 2 6.099745 0.000000 14798.378748 14804.478493 :RTO003: 3 40.487406 0.000000 34820.812483 34861.299889 :RTO004: 4 272.515345 0.000000 320142.197393 320414.712737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3969925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103710 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96008 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4370199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527249 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103620 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000192 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0000586 for atom 1 spin 1) 0.0000329 :BIG check (qbig,qrms,qtot) 0.195D-04 0.257D-04 0.329D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63441 DISTAN 0.752D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.345D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.278D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Bounds 0.400D+00 0.200D+00 0.259D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.776 RED 0.297 PRED 0.249 NEXT 0.386 :INFO : DMIXM and Projections 0.200D+00 0.386D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.335D-04 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.175D-03 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103657 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96058816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.514 -66.514 0.199 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.199 0.000 -66.514 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.199000000 0.000000000 -66.514000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98839 *10**21 V / m**2 V20 TOT/SRF= 0.85597 -0.02734 V22 TOT/SRF= -0.30714 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80134 0.00000 0.00000 -0.80134 0.00000 0.00000 0.00000 -0.18706 0.00000 0.00000 -0.18706 0.00000 0.00000 0.00000 0.98839 0.00000 0.00000 0.98839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62149 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94111 *10**21 V / m**2 V20 TOT/SRF= 0.81502 -0.02748 V22 TOT/SRF= -0.32541 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79597 0.00000 0.00000 -0.79597 0.00000 0.00000 0.00000 -0.14514 0.00000 0.00000 -0.14514 0.00000 0.00000 0.00000 0.94111 0.00000 0.00000 0.94111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69156 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29493E+00 :EFG003: EFG = 0.45133 *10**21 V / m**2 V20 TOT/SRF= -0.21620 0.00130 V22 TOT/SRF= -0.32648 -0.00621 V22M TOT/SRF= -0.00387 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20166 -0.00387 0.00000 -0.20168 0.00000 0.00000 -0.00387 0.45131 0.00000 0.00000 0.45133 0.00000 0.00000 0.00000 -0.24965 0.00000 0.00000 -0.24965 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0059 0.0000 0.0059 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.10628 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84966 *10**21 V / m**2 V20 TOT/SRF= 3.83561 0.02143 V22 TOT/SRF= -6.63517 -0.03684 V22M TOT/SRF= 0.00171 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84966 0.00171 0.00000 -8.84966 0.00000 0.00000 0.00171 4.42068 0.00000 0.00000 4.42068 0.00000 0.00000 0.00000 4.42898 0.00000 0.00000 4.42898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.844 -457.844 0.309 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440303E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440303E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170459E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170459E-04 :DEN : DENSITY INTEGRALS = -24452.62637695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35810 -0.35810 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35810 -0.77857 v5,v5c,v5x -1.13666 -0.35810 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844099 -3.3836756 -3.3825973 -3.3819660 -3.3786430 :EIG00006: -3.3780280 -3.3767916 -3.3763091 -3.3736600 -3.3730825 :EIG00011: -3.3728216 -3.3722783 -2.0351990 -2.0351184 -2.0350074 :EIG00016: -2.0349820 -2.0349754 -2.0348997 -2.0348377 -2.0348328 :EIG00021: -2.0348241 -2.0348179 -2.0346000 -2.0345973 -2.0341073 :EIG00026: -2.0340985 -2.0340319 -2.0338958 -2.0338394 -2.0337977 :EIG00031: -2.0337184 -2.0336978 -1.4877797 -1.4782341 -0.4305163 :EIG00036: -0.4299615 -0.4249461 -0.3854023 -0.3797767 -0.3797703 :EIG00041: -0.3405787 -0.2405583 -0.2232240 -0.2033220 0.1557226 :EIG00046: 0.1721201 0.1823603 0.2746611 0.2864864 0.2878248 :EIG00051: 0.2962023 0.2995647 0.3255991 0.3389826 0.3549727 :EIG00056: 0.3552174 0.3706540 0.3713398 0.3836670 0.3881150 :EIG00061: 0.4291382 0.4320246 0.4339732 0.4406663 0.4525918 :EIG00066: 0.4545734 0.4721447 0.4734455 0.4921987 0.4932336 :EIG00071: 0.5143523 0.5360137 0.5456149 0.5888847 0.6944247 :EIG00076: 0.7004316 0.7013733 0.7544890 0.7673289 0.8235872 :EIG00081: 0.8286045 0.8542983 0.8795441 0.9347120 0.9349601 :EIG00086: 0.9376527 0.9409854 0.9522754 0.9731222 0.9810450 :EIG00091: 1.0279902 1.1000899 1.1001926 1.1032123 1.1057882 :EIG00096: 1.1246826 1.1340737 1.1543306 1.1551147 1.1569522 :EIG00101: 1.1603661 1.1626646 1.1626919 1.1748666 1.1784337 :EIG00106: 1.1813950 1.1894575 1.2086775 1.2089374 1.2383803 :EIG00111: 1.2610630 1.2731864 1.3134754 1.3781515 1.3781603 :EIG00116: 1.4456178 1.4470654 1.4827847 1.5010350 1.5065651 :EIG00121: 1.5102969 1.5312957 1.5430327 1.5614533 1.5617639 :EIG00126: 1.5638235 1.6010211 1.6146201 1.6345908 1.6402895 :EIG00131: 1.7244123 1.7315684 1.7611514 1.7967112 1.8697659 :EIG00136: 1.8807577 1.9243371 1.9361641 1.9377892 1.9986569 :EIG00141: 1.9988060 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387016 0.417411 2.00000000 :BAN00061: 61 0.399716 0.432084 2.00000000 :BAN00062: 62 0.414201 0.435247 2.00000000 :BAN00063: 63 0.416239 0.449035 2.00000000 :BAN00064: 64 0.417403 0.454259 2.00000000 :BAN00065: 65 0.425292 0.469568 2.00000000 :BAN00066: 66 0.426759 0.472224 2.00000000 :BAN00067: 67 0.436756 0.479671 2.00000000 :BAN00068: 68 0.437442 0.495864 1.93459606 :BAN00069: 69 0.478116 0.570107 0.06368713 :BAN00070: 70 0.483545 0.574969 0.00171681 :BAN00071: 71 0.508178 0.599077 0.00000000 :BAN00072: 72 0.514336 0.605292 0.00000000 :BAN00073: 73 0.535531 0.632227 0.00000000 :BAN00074: 74 0.545660 0.634550 0.00000000 :BAN00075: 75 0.585223 0.694425 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3176 0.0263 2.1513 2.1555 2.1233 1.1397 1.0639 1.0372 1.1013 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3681 0.2881 5.2418 0.4254 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.97680 0.30476 0.67204 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0932 0.0263 2.1549 2.1502 2.1209 1.4471 1.2924 1.5124 1.4003 1.4411 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3640 0.2893 7.0175 0.3992 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.59007 -0.75798 1.34804 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586310.0170 0.0103 0.5287 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5687 0.2902 0.0573 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21404 2.75478 0.45661 -0.24257 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058091 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1901 0.2851 0.1985 0.3432 0.0231 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79517 -0.85832 4.39352 4.40165 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.906034079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138451289 Ry :2S 001: 2S -59.078573331 Ry :2PP001: 2P* -50.879837083 Ry :2P 001: 2P -49.964696786 Ry :3S 001: 3S -5.842889834 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138177971 Ry :2S 002: 2S -59.078191648 Ry :2PP002: 2P* -50.879470773 Ry :2P 002: 2P -49.964329136 Ry :3S 002: 3S -5.842397168 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.330 391.330 -0.110 0.000 :1S 003: 1S -858.597081097 Ry :2S 003: 2S -108.076615989 Ry :2PP003: 2P* -96.557121889 Ry :2P 003: 2P -93.875353775 Ry :3S 003: 3S -12.950534214 Ry :3PP003: 3P* -9.080120416 Ry :3P 003: 3P -8.710123303 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446052532 Ry :2S 004: 2S -430.952234019 Ry :2PP004: 2P* -406.070178420 Ry :2P 004: 2P -378.048948524 Ry :3S 004: 3S -90.137075687 Ry :3PP004: 3P* -79.674634101 Ry :3P 004: 3P -74.261167833 Ry :3DD004: 3D* -55.838034790 Ry :3D 004: 3D -54.682738501 Ry :4S 004: 4S -16.849448446 Ry :4PP004: 4P* -13.045944483 Ry :4P 004: 4P -11.908459209 Ry :4DD004: 4D* -5.687159222 Ry :4D 004: 4D -5.494059572 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103423 0.000000 14798.376538 14804.479961 :RTO002: 2 6.099760 0.000000 14798.378814 14804.478574 :RTO003: 3 40.487405 0.000000 34820.812641 34861.300046 :RTO004: 4 272.515047 0.000000 320142.198090 320414.713137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3969055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103628 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96007 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103657 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000052 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0000451 for atom 2 spin 1) 0.0000159 :BIG check (qbig,qrms,qtot) 0.150D-04 0.154D-04 0.159D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63463 DISTAN 0.376D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.200D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.283D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Bounds 0.347D+00 0.200D+00 0.439D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.832 RED 0.577 PRED 0.386 NEXT 0.228 :INFO : DMIXM and Projections 0.200D+00 0.228D+00 :DIRP : |BROYD|= 0.576D-04 |PRATT|= 0.171D-04 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.101D-03 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96060381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.514 -66.514 0.199 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.199 0.000 -66.514 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.199000000 0.000000000 -66.514000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98627 *10**21 V / m**2 V20 TOT/SRF= 0.85413 -0.02734 V22 TOT/SRF= -0.30750 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80063 0.00000 0.00000 -0.80063 0.00000 0.00000 0.00000 -0.18564 0.00000 0.00000 -0.18564 0.00000 0.00000 0.00000 0.98627 0.00000 0.00000 0.98627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62356 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94166 *10**21 V / m**2 V20 TOT/SRF= 0.81550 -0.02748 V22 TOT/SRF= -0.32574 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79657 0.00000 0.00000 -0.79657 0.00000 0.00000 0.00000 -0.14509 0.00000 0.00000 -0.14509 0.00000 0.00000 0.00000 0.94166 0.00000 0.00000 0.94166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69185 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45243 *10**21 V / m**2 V20 TOT/SRF= -0.21659 0.00130 V22 TOT/SRF= -0.32735 -0.00621 V22M TOT/SRF= -0.00420 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20231 -0.00420 0.00000 -0.20233 0.00000 0.00000 -0.00420 0.45240 0.00000 0.00000 0.45243 0.00000 0.00000 0.00000 -0.25010 0.00000 0.00000 -0.25010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0064 0.0000 0.0064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10557 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84943 *10**21 V / m**2 V20 TOT/SRF= 3.83533 0.02143 V22 TOT/SRF= -6.63510 -0.03684 V22M TOT/SRF= 0.00139 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84943 0.00139 0.00000 -8.84943 0.00000 0.00000 0.00139 4.42078 0.00000 0.00000 4.42078 0.00000 0.00000 0.00000 4.42865 0.00000 0.00000 4.42865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.841 -457.841 0.301 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746391E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440435E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440435E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170604E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170604E-04 :DEN : DENSITY INTEGRALS = -24452.62591031 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844077 -3.3836720 -3.3825947 -3.3819634 -3.3786409 :EIG00006: -3.3780242 -3.3767889 -3.3763063 -3.3736573 -3.3730798 :EIG00011: -3.3728184 -3.3722751 -2.0352031 -2.0351225 -2.0350115 :EIG00016: -2.0349861 -2.0349796 -2.0349040 -2.0348419 -2.0348370 :EIG00021: -2.0348282 -2.0348220 -2.0346043 -2.0346016 -2.0341116 :EIG00026: -2.0341028 -2.0340362 -2.0339000 -2.0338435 -2.0338018 :EIG00031: -2.0337225 -2.0337019 -1.4877792 -1.4782336 -0.4305162 :EIG00036: -0.4299611 -0.4249465 -0.3854024 -0.3797765 -0.3797698 :EIG00041: -0.3405803 -0.2405601 -0.2232258 -0.2033235 0.1557219 :EIG00046: 0.1721192 0.1823595 0.2746614 0.2864871 0.2878252 :EIG00051: 0.2962011 0.2995635 0.3256009 0.3389824 0.3549724 :EIG00056: 0.3552171 0.3706547 0.3713415 0.3836686 0.3881165 :EIG00061: 0.4291393 0.4320232 0.4339749 0.4406676 0.4525943 :EIG00066: 0.4545755 0.4721469 0.4734462 0.4921997 0.4932346 :EIG00071: 0.5143548 0.5360157 0.5456168 0.5888838 0.6944237 :EIG00076: 0.7004314 0.7013728 0.7544876 0.7673286 0.8235866 :EIG00081: 0.8286041 0.8542979 0.8795438 0.9347115 0.9349593 :EIG00086: 0.9376518 0.9409846 0.9522751 0.9731212 0.9810445 :EIG00091: 1.0279897 1.1000901 1.1001927 1.1032123 1.1057872 :EIG00096: 1.1246828 1.1340739 1.1543311 1.1551150 1.1569526 :EIG00101: 1.1603661 1.1626648 1.1626920 1.1748660 1.1784340 :EIG00106: 1.1813957 1.1894579 1.2086764 1.2089361 1.2383803 :EIG00111: 1.2610617 1.2731851 1.3134745 1.3781511 1.3781598 :EIG00116: 1.4456165 1.4470644 1.4827833 1.5010335 1.5065641 :EIG00121: 1.5102958 1.5312946 1.5430314 1.5614529 1.5617633 :EIG00126: 1.5638228 1.6010197 1.6146195 1.6345896 1.6402884 :EIG00131: 1.7244110 1.7315677 1.7611505 1.7967100 1.8697645 :EIG00136: 1.8807565 1.9243363 1.9361625 1.9377882 1.9986560 :EIG00141: 1.9988049 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387017 0.417412 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435248 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426761 0.472226 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437444 0.495864 1.93459787 :BAN00069: 69 0.478117 0.570107 0.06368489 :BAN00070: 70 0.483546 0.574969 0.00171723 :BAN00071: 71 0.508179 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605292 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3176 0.0263 2.1513 2.1555 2.1233 1.1397 1.0639 1.0372 1.1013 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3681 0.2881 5.2418 0.4254 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.97703 0.30455 0.67247 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0932 0.0263 2.1549 2.1502 2.1209 1.4470 1.2924 1.5124 1.4003 1.4411 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3640 0.2893 7.0175 0.3992 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.59011 -0.75791 1.34802 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586310.0170 0.0103 0.5287 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5687 0.2902 0.0573 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21407 2.75469 0.45661 -0.24255 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058093 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1901 0.2851 0.1985 0.3432 0.0231 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79514 -0.85835 4.39351 4.40162 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.906111205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138452547 Ry :2S 001: 2S -59.078572396 Ry :2PP001: 2P* -50.879836370 Ry :2P 001: 2P -49.964696051 Ry :3S 001: 3S -5.842887845 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138171736 Ry :2S 002: 2S -59.078185166 Ry :2PP002: 2P* -50.879464257 Ry :2P 002: 2P -49.964322625 Ry :3S 002: 3S -5.842393222 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.335 391.335 -0.112 0.000 :1S 003: 1S -858.597089558 Ry :2S 003: 2S -108.076623395 Ry :2PP003: 2P* -96.557129504 Ry :2P 003: 2P -93.875361363 Ry :3S 003: 3S -12.950538588 Ry :3PP003: 3P* -9.080124762 Ry :3P 003: 3P -8.710127590 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446057078 Ry :2S 004: 2S -430.952237254 Ry :2PP004: 2P* -406.070181930 Ry :2P 004: 2P -378.048951942 Ry :3S 004: 3S -90.137076736 Ry :3PP004: 3P* -79.674635260 Ry :3P 004: 3P -74.261168888 Ry :3DD004: 3D* -55.838036128 Ry :3D 004: 3D -54.682739802 Ry :4S 004: 4S -16.849447768 Ry :4PP004: 4P* -13.045943788 Ry :4P 004: 4P -11.908458470 Ry :4DD004: 4D* -5.687158444 Ry :4D 004: 4D -5.494058783 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103414 0.000000 14798.376578 14804.479992 :RTO002: 2 6.099755 0.000000 14798.378765 14804.478520 :RTO003: 3 40.487434 0.000000 34820.812737 34861.300172 :RTO004: 4 272.515006 0.000000 320142.198387 320414.713393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3969719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527365 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103727 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559438 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96006 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0000091 for atom 1 spin 1) 0.0000046 :BIG check (qbig,qrms,qtot) 0.303D-05 0.364D-05 0.463D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63468 DISTAN 0.112D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.465D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.287D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Bounds 0.400D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 2.868 RED 0.235 PRED 0.228 NEXT 0.591 :INFO : DMIXM and Projections 0.169D+00 0.591D+00 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.437D-05 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.386D-04 |PRATT|= 0.200D-04 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527340 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559427 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96059071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.506 -66.506 0.189 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.189 0.000 -66.506 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.189000000 0.000000000 -66.506000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98589 *10**21 V / m**2 V20 TOT/SRF= 0.85381 -0.02734 V22 TOT/SRF= -0.30770 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80064 0.00000 0.00000 -0.80064 0.00000 0.00000 0.00000 -0.18525 0.00000 0.00000 -0.18525 0.00000 0.00000 0.00000 0.98589 0.00000 0.00000 0.98589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62420 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94187 *10**21 V / m**2 V20 TOT/SRF= 0.81568 -0.02748 V22 TOT/SRF= -0.32594 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79687 0.00000 0.00000 -0.79687 0.00000 0.00000 0.00000 -0.14499 0.00000 0.00000 -0.14499 0.00000 0.00000 0.00000 0.94187 0.00000 0.00000 0.94187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69212 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45253 *10**21 V / m**2 V20 TOT/SRF= -0.21662 0.00130 V22 TOT/SRF= -0.32744 -0.00621 V22M TOT/SRF= -0.00424 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20237 -0.00424 0.00000 -0.20240 0.00000 0.00000 -0.00424 0.45251 0.00000 0.00000 0.45253 0.00000 0.00000 0.00000 -0.25013 0.00000 0.00000 -0.25013 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0065 0.0000 0.0065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10547 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84939 *10**21 V / m**2 V20 TOT/SRF= 3.83537 0.02143 V22 TOT/SRF= -6.63504 -0.03684 V22M TOT/SRF= 0.00131 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84939 0.00131 0.00000 -8.84939 0.00000 0.00000 0.00131 4.42069 0.00000 0.00000 4.42069 0.00000 0.00000 0.00000 4.42870 0.00000 0.00000 4.42870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.823 -457.823 0.303 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753325E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753325E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746386E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440456E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440456E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170653E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170653E-04 :DEN : DENSITY INTEGRALS = -24452.62583514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844085 -3.3836725 -3.3825948 -3.3819635 -3.3786416 :EIG00006: -3.3780247 -3.3767889 -3.3763064 -3.3736576 -3.3730802 :EIG00011: -3.3728190 -3.3722757 -2.0352022 -2.0351216 -2.0350106 :EIG00016: -2.0349851 -2.0349786 -2.0349030 -2.0348409 -2.0348361 :EIG00021: -2.0348273 -2.0348210 -2.0346034 -2.0346007 -2.0341107 :EIG00026: -2.0341018 -2.0340352 -2.0338991 -2.0338426 -2.0338009 :EIG00031: -2.0337216 -2.0337010 -1.4877793 -1.4782337 -0.4305164 :EIG00036: -0.4299611 -0.4249465 -0.3854025 -0.3797767 -0.3797697 :EIG00041: -0.3405798 -0.2405596 -0.2232252 -0.2033230 0.1557224 :EIG00046: 0.1721195 0.1823598 0.2746616 0.2864871 0.2878253 :EIG00051: 0.2962015 0.2995637 0.3256009 0.3389827 0.3549725 :EIG00056: 0.3552175 0.3706549 0.3713412 0.3836686 0.3881163 :EIG00061: 0.4291391 0.4320237 0.4339746 0.4406675 0.4525938 :EIG00066: 0.4545754 0.4721468 0.4734462 0.4921995 0.4932347 :EIG00071: 0.5143545 0.5360157 0.5456165 0.5888838 0.6944240 :EIG00076: 0.7004314 0.7013729 0.7544879 0.7673287 0.8235866 :EIG00081: 0.8286043 0.8542980 0.8795441 0.9347118 0.9349594 :EIG00086: 0.9376521 0.9409846 0.9522750 0.9731213 0.9810447 :EIG00091: 1.0279896 1.1000900 1.1001925 1.1032122 1.1057873 :EIG00096: 1.1246826 1.1340737 1.1543309 1.1551149 1.1569523 :EIG00101: 1.1603659 1.1626647 1.1626919 1.1748660 1.1784337 :EIG00106: 1.1813954 1.1894577 1.2086768 1.2089363 1.2383802 :EIG00111: 1.2610619 1.2731855 1.3134747 1.3781513 1.3781600 :EIG00116: 1.4456167 1.4470649 1.4827837 1.5010338 1.5065643 :EIG00121: 1.5102963 1.5312949 1.5430317 1.5614530 1.5617633 :EIG00126: 1.5638231 1.6010200 1.6146195 1.6345900 1.6402890 :EIG00131: 1.7244112 1.7315677 1.7611507 1.7967105 1.8697649 :EIG00136: 1.8807569 1.9243366 1.9361629 1.9377884 1.9986564 :EIG00141: 1.9988051 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387017 0.417412 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435248 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472226 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459831 :BAN00069: 69 0.478117 0.570107 0.06368493 :BAN00070: 70 0.483546 0.574969 0.00171676 :BAN00071: 71 0.508179 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605292 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.178200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4302 5.3176 0.0263 2.1513 2.1555 2.1233 1.1397 1.0639 1.0372 1.1013 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3681 0.2881 5.2418 0.4254 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.97694 0.30441 0.67253 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.944919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0932 0.0263 2.1549 2.1502 2.1209 1.4470 1.2924 1.5124 1.4003 1.4411 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3640 0.2893 7.0175 0.3992 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.58995 -0.75796 1.34791 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586310.0170 0.0103 0.5287 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2860 1.5687 0.2902 0.0573 0.3935 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21405 2.75468 0.45661 -0.24257 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058093 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2037 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1901 0.2851 0.1985 0.3432 0.0231 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79516 -0.85836 4.39354 4.40162 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999997 :SUM : SUM OF EIGENVALUES = -157.906077723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3145361995 = 26.5573816796 sum_i Sigma_oo(i)*n(i)/2= 83.2769100731 *n/2= 83.5501486043 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1413318374 = 26.5382586519 sum_i Sigma_oo(i)*n(i)/2= 82.986547886 *n/2= 83.4133768091 :EORB -1.25060267723 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138452441 Ry :2S 001: 2S -59.078573012 Ry :2PP001: 2P* -50.879836896 Ry :2P 001: 2P -49.964696585 Ry :3S 001: 3S -5.842888377 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138173046 Ry :2S 002: 2S -59.078186138 Ry :2PP002: 2P* -50.879465280 Ry :2P 002: 2P -49.964323644 Ry :3S 002: 3S -5.842393589 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.326 391.326 -0.113 0.000 :1S 003: 1S -858.597088146 Ry :2S 003: 2S -108.076622031 Ry :2PP003: 2P* -96.557128125 Ry :2P 003: 2P -93.875359986 Ry :3S 003: 3S -12.950537621 Ry :3PP003: 3P* -9.080123800 Ry :3P 003: 3P -8.710126637 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446060741 Ry :2S 004: 2S -430.952240346 Ry :2PP004: 2P* -406.070185152 Ry :2P 004: 2P -378.048955120 Ry :3S 004: 3S -90.137078663 Ry :3PP004: 3P* -79.674637245 Ry :3P 004: 3P -74.261170817 Ry :3DD004: 3D* -55.838038217 Ry :3D 004: 3D -54.682741870 Ry :4S 004: 4S -16.849448576 Ry :4PP004: 4P* -13.045944567 Ry :4P 004: 4P -11.908459202 Ry :4DD004: 4D* -5.687159097 Ry :4D 004: 4D -5.494059423 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103413 0.000000 14798.376576 14804.479989 :RTO002: 2 6.099753 0.000000 14798.378781 14804.478534 :RTO003: 3 40.487425 0.000000 34820.812726 34861.300151 :RTO004: 4 272.515023 0.000000 320142.198562 320414.713586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3969628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103709 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.96006 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527340 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559427 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000031 for atom 2 spin 1) 0.0000024 :BIG check (qbig,qrms,qtot) 0.104D-05 0.179D-05 0.244D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63472 DISTAN 0.972D-05 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.218D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Bounds 0.338D+00 0.200D+00 0.159D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 2.821 RED 0.495 PRED 0.591 NEXT 0.630 :INFO : DMIXM and Projections 0.159D+00 0.630D+00 :DIRP : |BROYD|= 0.865D-05 |PRATT|= 0.349D-05 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.255D-04 |PRATT|= 0.930D-05 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103710 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96059254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.497 -66.497 0.190 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.190 0.000 -66.497 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.190000000 0.000000000 -66.497000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98571 *10**21 V / m**2 V20 TOT/SRF= 0.85365 -0.02734 V22 TOT/SRF= -0.30782 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80068 0.00000 0.00000 -0.80068 0.00000 0.00000 0.00000 -0.18503 0.00000 0.00000 -0.18503 0.00000 0.00000 0.00000 0.98571 0.00000 0.00000 0.98571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62457 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94196 *10**21 V / m**2 V20 TOT/SRF= 0.81576 -0.02748 V22 TOT/SRF= -0.32615 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79714 0.00000 0.00000 -0.79714 0.00000 0.00000 0.00000 -0.14483 0.00000 0.00000 -0.14483 0.00000 0.00000 0.00000 0.94196 0.00000 0.00000 0.94196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69250 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45267 *10**21 V / m**2 V20 TOT/SRF= -0.21668 0.00130 V22 TOT/SRF= -0.32755 -0.00621 V22M TOT/SRF= -0.00430 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20244 -0.00430 0.00000 -0.20247 0.00000 0.00000 -0.00430 0.45265 0.00000 0.00000 0.45267 0.00000 0.00000 0.00000 -0.25020 0.00000 0.00000 -0.25020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0066 0.0000 0.0066 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10544 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84933 *10**21 V / m**2 V20 TOT/SRF= 3.83536 0.02143 V22 TOT/SRF= -6.63498 -0.03684 V22M TOT/SRF= 0.00124 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84933 0.00124 0.00000 -8.84933 0.00000 0.00000 0.00124 4.42063 0.00000 0.00000 4.42063 0.00000 0.00000 0.00000 4.42870 0.00000 0.00000 4.42870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.822 -457.822 0.300 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753357E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753357E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746380E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440468E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440468E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170683E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170683E-04 :DEN : DENSITY INTEGRALS = -24452.62574541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844088 -3.3836729 -3.3825947 -3.3819634 -3.3786419 :EIG00006: -3.3780252 -3.3767888 -3.3763062 -3.3736581 -3.3730807 :EIG00011: -3.3728193 -3.3722760 -2.0352022 -2.0351216 -2.0350106 :EIG00016: -2.0349852 -2.0349786 -2.0349031 -2.0348409 -2.0348361 :EIG00021: -2.0348273 -2.0348210 -2.0346034 -2.0346007 -2.0341107 :EIG00026: -2.0341019 -2.0340352 -2.0338991 -2.0338426 -2.0338009 :EIG00031: -2.0337216 -2.0337010 -1.4877795 -1.4782338 -0.4305166 :EIG00036: -0.4299612 -0.4249466 -0.3854026 -0.3797769 -0.3797698 :EIG00041: -0.3405799 -0.2405597 -0.2232254 -0.2033232 0.1557222 :EIG00046: 0.1721194 0.1823597 0.2746615 0.2864868 0.2878252 :EIG00051: 0.2962013 0.2995635 0.3256008 0.3389825 0.3549723 :EIG00056: 0.3552173 0.3706548 0.3713409 0.3836685 0.3881160 :EIG00061: 0.4291389 0.4320235 0.4339744 0.4406674 0.4525934 :EIG00066: 0.4545753 0.4721467 0.4734461 0.4921992 0.4932346 :EIG00071: 0.5143545 0.5360156 0.5456162 0.5888836 0.6944238 :EIG00076: 0.7004312 0.7013727 0.7544878 0.7673286 0.8235865 :EIG00081: 0.8286041 0.8542978 0.8795440 0.9347117 0.9349593 :EIG00086: 0.9376520 0.9409844 0.9522749 0.9731211 0.9810445 :EIG00091: 1.0279895 1.1000898 1.1001923 1.1032121 1.1057871 :EIG00096: 1.1246824 1.1340734 1.1543307 1.1551147 1.1569520 :EIG00101: 1.1603656 1.1626645 1.1626917 1.1748659 1.1784334 :EIG00106: 1.1813951 1.1894575 1.2086767 1.2089362 1.2383800 :EIG00111: 1.2610617 1.2731853 1.3134745 1.3781512 1.3781598 :EIG00116: 1.4456165 1.4470647 1.4827836 1.5010336 1.5065642 :EIG00121: 1.5102961 1.5312947 1.5430315 1.5614528 1.5617631 :EIG00126: 1.5638230 1.6010198 1.6146192 1.6345898 1.6402889 :EIG00131: 1.7244110 1.7315675 1.7611505 1.7967104 1.8697647 :EIG00136: 1.8807568 1.9243364 1.9361627 1.9377882 1.9986563 :EIG00141: 1.9988049 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387017 0.417411 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435247 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472225 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459879 :BAN00069: 69 0.478117 0.570107 0.06368471 :BAN00070: 70 0.483546 0.574969 0.00171650 :BAN00071: 71 0.508179 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605292 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80143 0.27006 0.53137 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979902 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52059 -0.77889 1.29948 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811669 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14927 2.85324 0.43181 -0.28254 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76397 -0.88370 4.35654 4.40743 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899751895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138451411 Ry :2S 001: 2S -59.078572764 Ry :2PP001: 2P* -50.879836540 Ry :2P 001: 2P -49.964696238 Ry :3S 001: 3S -5.842888626 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138173068 Ry :2S 002: 2S -59.078186193 Ry :2PP002: 2P* -50.879465329 Ry :2P 002: 2P -49.964323693 Ry :3S 002: 3S -5.842393750 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.326 391.326 -0.112 0.000 :1S 003: 1S -858.597087804 Ry :2S 003: 2S -108.076621752 Ry :2PP003: 2P* -96.557127830 Ry :2P 003: 2P -93.875359693 Ry :3S 003: 3S -12.950537624 Ry :3PP003: 3P* -9.080123805 Ry :3P 003: 3P -8.710126647 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446062604 Ry :2S 004: 2S -430.952241956 Ry :2PP004: 2P* -406.070186818 Ry :2P 004: 2P -378.048956767 Ry :3S 004: 3S -90.137079763 Ry :3PP004: 3P* -79.674638372 Ry :3P 004: 3P -74.261171917 Ry :3DD004: 3D* -55.838039389 Ry :3D 004: 3D -54.682743033 Ry :4S 004: 4S -16.849449104 Ry :4PP004: 4P* -13.045945077 Ry :4P 004: 4P -11.908459687 Ry :4DD004: 4D* -5.687159536 Ry :4D 004: 4D -5.494059854 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105078 0.000000 14798.376561 14804.481639 :RTO002: 2 6.101827 0.000000 14798.378780 14804.480607 :RTO003: 3 40.490883 0.000000 34820.812718 34861.303601 :RTO004: 4 272.523871 0.000000 320142.198647 320414.722518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3994959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111319 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103710 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023170 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006975 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002655 :DIS : CHARGE DISTANCE ( 0.0023170 for atom 2 spin 1) 0.0011135 :BIG check (qbig,qrms,qtot) 0.772D-03 0.945D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63473 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Bounds 0.793D-01 0.200D+00 0.209D+02 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 3.008 RED ****** PRED 0.630 NEXT 0.005 :INFO : DMIXM and Projections 0.793D-01 0.479D-02 :DIRP : |BROYD|= 0.580D-04 |PRATT|= 0.771D-03 ANGLE= 66.6 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.272D-02 ANGLE= 77.0 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369460 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527311 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103679 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399882 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.496 -66.496 0.188 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.188 0.000 -66.496 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.188000000 0.000000000 -66.496000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98767 *10**21 V / m**2 V20 TOT/SRF= 0.85535 -0.02734 V22 TOT/SRF= -0.30732 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80115 0.00000 0.00000 -0.80115 0.00000 0.00000 0.00000 -0.18652 0.00000 0.00000 -0.18652 0.00000 0.00000 0.00000 0.98767 0.00000 0.00000 0.98767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62231 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94130 *10**21 V / m**2 V20 TOT/SRF= 0.81519 -0.02748 V22 TOT/SRF= -0.32570 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79635 0.00000 0.00000 -0.79635 0.00000 0.00000 0.00000 -0.14495 0.00000 0.00000 -0.14495 0.00000 0.00000 0.00000 0.94130 0.00000 0.00000 0.94130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69202 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29493E+00 :EFG003: EFG = 0.45182 *10**21 V / m**2 V20 TOT/SRF= -0.21639 0.00130 V22 TOT/SRF= -0.32686 -0.00621 V22M TOT/SRF= -0.00403 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20193 -0.00403 0.00000 -0.20195 0.00000 0.00000 -0.00403 0.45179 0.00000 0.00000 0.45182 0.00000 0.00000 0.00000 -0.24987 0.00000 0.00000 -0.24987 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0062 0.0000 0.0062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10605 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84953 *10**21 V / m**2 V20 TOT/SRF= 3.83548 0.02143 V22 TOT/SRF= -6.63511 -0.03684 V22M TOT/SRF= 0.00156 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84953 0.00156 0.00000 -8.84953 0.00000 0.00000 0.00156 4.42070 0.00000 0.00000 4.42070 0.00000 0.00000 0.00000 4.42883 0.00000 0.00000 4.42883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.831 -457.831 0.303 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746397E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440353E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440353E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170516E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170516E-04 :DEN : DENSITY INTEGRALS = -24452.62623470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844076 -3.3836724 -3.3825943 -3.3819630 -3.3786407 :EIG00006: -3.3780247 -3.3767885 -3.3763060 -3.3736580 -3.3730806 :EIG00011: -3.3728182 -3.3722749 -2.0352009 -2.0351202 -2.0350093 :EIG00016: -2.0349838 -2.0349773 -2.0349016 -2.0348395 -2.0348347 :EIG00021: -2.0348260 -2.0348197 -2.0346019 -2.0345992 -2.0341092 :EIG00026: -2.0341004 -2.0340338 -2.0338977 -2.0338412 -2.0337996 :EIG00031: -2.0337203 -2.0336996 -1.4877805 -1.4782349 -0.4305172 :EIG00036: -0.4299623 -0.4249470 -0.3854032 -0.3797776 -0.3797711 :EIG00041: -0.3405794 -0.2405593 -0.2232249 -0.2033229 0.1557225 :EIG00046: 0.1721196 0.1823603 0.2746619 0.2864873 0.2878258 :EIG00051: 0.2962014 0.2995642 0.3256012 0.3389829 0.3549730 :EIG00056: 0.3552177 0.3706552 0.3713415 0.3836689 0.3881166 :EIG00061: 0.4291393 0.4320239 0.4339750 0.4406680 0.4525940 :EIG00066: 0.4545757 0.4721472 0.4734466 0.4921999 0.4932349 :EIG00071: 0.5143549 0.5360159 0.5456169 0.5888835 0.6944242 :EIG00076: 0.7004317 0.7013734 0.7544882 0.7673288 0.8235865 :EIG00081: 0.8286041 0.8542983 0.8795445 0.9347114 0.9349594 :EIG00086: 0.9376518 0.9409846 0.9522744 0.9731213 0.9810449 :EIG00091: 1.0279891 1.1000890 1.1001917 1.1032114 1.1057876 :EIG00096: 1.1246818 1.1340727 1.1543296 1.1551141 1.1569513 :EIG00101: 1.1603651 1.1626638 1.1626911 1.1748657 1.1784327 :EIG00106: 1.1813941 1.1894565 1.2086769 1.2089367 1.2383794 :EIG00111: 1.2610620 1.2731856 1.3134745 1.3781509 1.3781597 :EIG00116: 1.4456168 1.4470649 1.4827839 1.5010343 1.5065643 :EIG00121: 1.5102963 1.5312951 1.5430318 1.5614526 1.5617631 :EIG00126: 1.5638235 1.6010204 1.6146193 1.6345904 1.6402893 :EIG00131: 1.7244114 1.7315677 1.7611508 1.7967107 1.8697652 :EIG00136: 1.8807571 1.9243363 1.9361631 1.9377886 1.9986565 :EIG00141: 1.9988054 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387017 0.417412 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414204 0.435248 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426761 0.472226 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437444 0.495865 1.93459838 :BAN00069: 69 0.478118 0.570107 0.06368472 :BAN00070: 70 0.483547 0.574969 0.00171690 :BAN00071: 71 0.508179 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605292 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545663 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80141 0.27039 0.53101 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52076 -0.77892 1.29969 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811668 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14932 2.85327 0.43182 -0.28250 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058585 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76396 -0.88367 4.35651 4.40745 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899669970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138448925 Ry :2S 001: 2S -59.078570773 Ry :2PP001: 2P* -50.879834514 Ry :2P 001: 2P -49.964694216 Ry :3S 001: 3S -5.842887838 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138171746 Ry :2S 002: 2S -59.078185687 Ry :2PP002: 2P* -50.879464737 Ry :2P 002: 2P -49.964323108 Ry :3S 002: 3S -5.842393322 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.325 391.325 -0.109 0.000 :1S 003: 1S -858.597084166 Ry :2S 003: 2S -108.076618772 Ry :2PP003: 2P* -96.557124727 Ry :2P 003: 2P -93.875356606 Ry :3S 003: 3S -12.950536150 Ry :3PP003: 3P* -9.080122342 Ry :3P 003: 3P -8.710125212 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446056004 Ry :2S 004: 2S -430.952236934 Ry :2PP004: 2P* -406.070181452 Ry :2P 004: 2P -378.048951517 Ry :3S 004: 3S -90.137077655 Ry :3PP004: 3P* -79.674636118 Ry :3P 004: 3P -74.261169803 Ry :3DD004: 3D* -55.838036885 Ry :3D 004: 3D -54.682740580 Ry :4S 004: 4S -16.849449515 Ry :4PP004: 4P* -13.045945534 Ry :4P 004: 4P -11.908460227 Ry :4DD004: 4D* -5.687160191 Ry :4D 004: 4D -5.494060533 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105081 0.000000 14798.376529 14804.481609 :RTO002: 2 6.101826 0.000000 14798.378768 14804.480594 :RTO003: 3 40.490878 0.000000 34820.812669 34861.303546 :RTO004: 4 272.523924 0.000000 320142.198234 320414.722157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3994983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111311 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527311 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103679 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007012 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002707 :DIS : CHARGE DISTANCE ( 0.0023174 for atom 2 spin 1) 0.0011145 :BIG check (qbig,qrms,qtot) 0.772D-03 0.945D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63463 DISTAN 0.401D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.333D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Bounds 0.795D-01 0.200D+00 0.533D+02 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 3.330 RED 0.998 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.795D-01 0.188D-02 :DIRP : |BROYD|= 0.667D-04 |PRATT|= 0.852D-03 ANGLE= 118.6 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.274D-02 ANGLE= 105.6 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103692 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399856 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.506 -66.506 0.194 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.194 0.000 -66.506 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.194000000 0.000000000 -66.506000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98574 *10**21 V / m**2 V20 TOT/SRF= 0.85367 -0.02734 V22 TOT/SRF= -0.30800 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80087 0.00000 0.00000 -0.80087 0.00000 0.00000 0.00000 -0.18487 0.00000 0.00000 -0.18487 0.00000 0.00000 0.00000 0.98574 0.00000 0.00000 0.98574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62491 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94215 *10**21 V / m**2 V20 TOT/SRF= 0.81592 -0.02748 V22 TOT/SRF= -0.32638 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79746 0.00000 0.00000 -0.79746 0.00000 0.00000 0.00000 -0.14469 0.00000 0.00000 -0.14469 0.00000 0.00000 0.00000 0.94215 0.00000 0.00000 0.94215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69284 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45261 *10**21 V / m**2 V20 TOT/SRF= -0.21666 0.00130 V22 TOT/SRF= -0.32750 -0.00621 V22M TOT/SRF= -0.00429 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20241 -0.00429 0.00000 -0.20244 0.00000 0.00000 -0.00429 0.45258 0.00000 0.00000 0.45261 0.00000 0.00000 0.00000 -0.25018 0.00000 0.00000 -0.25018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0065 0.0000 0.0065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10548 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84931 *10**21 V / m**2 V20 TOT/SRF= 3.83545 0.02143 V22 TOT/SRF= -6.63491 -0.03684 V22M TOT/SRF= 0.00123 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84931 0.00123 0.00000 -8.84931 0.00000 0.00000 0.00123 4.42051 0.00000 0.00000 4.42051 0.00000 0.00000 0.00000 4.42879 0.00000 0.00000 4.42879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.812 -457.812 0.287 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746374E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440460E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170696E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170696E-04 :DEN : DENSITY INTEGRALS = -24452.62551425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844092 -3.3836734 -3.3825943 -3.3819630 -3.3786424 :EIG00006: -3.3780256 -3.3767884 -3.3763058 -3.3736584 -3.3730809 :EIG00011: -3.3728198 -3.3722766 -2.0352034 -2.0351228 -2.0350117 :EIG00016: -2.0349863 -2.0349798 -2.0349043 -2.0348421 -2.0348373 :EIG00021: -2.0348285 -2.0348222 -2.0346046 -2.0346019 -2.0341119 :EIG00026: -2.0341030 -2.0340364 -2.0339003 -2.0338438 -2.0338021 :EIG00031: -2.0337228 -2.0337022 -1.4877792 -1.4782336 -0.4305164 :EIG00036: -0.4299608 -0.4249464 -0.3854023 -0.3797767 -0.3797694 :EIG00041: -0.3405801 -0.2405600 -0.2232257 -0.2033234 0.1557222 :EIG00046: 0.1721194 0.1823596 0.2746616 0.2864865 0.2878251 :EIG00051: 0.2962013 0.2995634 0.3256008 0.3389824 0.3549720 :EIG00056: 0.3552173 0.3706549 0.3713406 0.3836685 0.3881157 :EIG00061: 0.4291387 0.4320234 0.4339741 0.4406675 0.4525929 :EIG00066: 0.4545754 0.4721467 0.4734461 0.4921989 0.4932347 :EIG00071: 0.5143544 0.5360157 0.5456159 0.5888839 0.6944237 :EIG00076: 0.7004309 0.7013726 0.7544878 0.7673287 0.8235867 :EIG00081: 0.8286043 0.8542978 0.8795441 0.9347120 0.9349595 :EIG00086: 0.9376521 0.9409846 0.9522752 0.9731212 0.9810445 :EIG00091: 1.0279897 1.1000900 1.1001924 1.1032124 1.1057871 :EIG00096: 1.1246826 1.1340736 1.1543309 1.1551148 1.1569521 :EIG00101: 1.1603658 1.1626647 1.1626918 1.1748661 1.1784335 :EIG00106: 1.1813953 1.1894577 1.2086767 1.2089362 1.2383802 :EIG00111: 1.2610618 1.2731853 1.3134747 1.3781513 1.3781598 :EIG00116: 1.4456164 1.4470648 1.4827837 1.5010335 1.5065643 :EIG00121: 1.5102962 1.5312947 1.5430315 1.5614530 1.5617632 :EIG00126: 1.5638230 1.6010197 1.6146193 1.6345896 1.6402890 :EIG00131: 1.7244111 1.7315676 1.7611505 1.7967106 1.8697648 :EIG00136: 1.8807570 1.9243364 1.9361628 1.9377884 1.9986565 :EIG00141: 1.9988051 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387016 0.417411 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435247 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425293 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472225 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459982 :BAN00069: 69 0.478117 0.570107 0.06368422 :BAN00070: 70 0.483546 0.574969 0.00171596 :BAN00071: 71 0.508178 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605291 0.00000000 :BAN00073: 73 0.535532 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585223 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80126 0.26995 0.53132 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52037 -0.77897 1.29934 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811670 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14928 2.85324 0.43183 -0.28254 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058582 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76399 -0.88370 4.35657 4.40742 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899805683 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138449339 Ry :2S 001: 2S -59.078572224 Ry :2PP001: 2P* -50.879835812 Ry :2P 001: 2P -49.964695526 Ry :3S 001: 3S -5.842888830 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138172602 Ry :2S 002: 2S -59.078185959 Ry :2PP002: 2P* -50.879465062 Ry :2P 002: 2P -49.964323429 Ry :3S 002: 3S -5.842393908 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.320 391.320 -0.105 0.000 :1S 003: 1S -858.597089790 Ry :2S 003: 2S -108.076623466 Ry :2PP003: 2P* -96.557129590 Ry :2P 003: 2P -93.875361446 Ry :3S 003: 3S -12.950538870 Ry :3PP003: 3P* -9.080125044 Ry :3P 003: 3P -8.710127876 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446064917 Ry :2S 004: 2S -430.952243909 Ry :2PP004: 2P* -406.070188857 Ry :2P 004: 2P -378.048958777 Ry :3S 004: 3S -90.137080891 Ry :3PP004: 3P* -79.674639540 Ry :3P 004: 3P -74.261173044 Ry :3DD004: 3D* -55.838040634 Ry :3D 004: 3D -54.682744263 Ry :4S 004: 4S -16.849449368 Ry :4PP004: 4P* -13.045945314 Ry :4P 004: 4P -11.908459883 Ry :4DD004: 4D* -5.687159664 Ry :4D 004: 4D -5.494059970 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105076 0.000000 14798.376534 14804.481610 :RTO002: 2 6.101828 0.000000 14798.378771 14804.480599 :RTO003: 3 40.490901 0.000000 34820.812735 34861.303637 :RTO004: 4 272.523867 0.000000 320142.198777 320414.722644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3994879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111332 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103692 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002650 :DIS : CHARGE DISTANCE ( 0.0023183 for atom 2 spin 1) 0.0011151 :BIG check (qbig,qrms,qtot) 0.773D-03 0.947D-03 0.112D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63474 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.331D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Bounds 0.793D-01 0.200D+00 0.532D+02 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 3.306 RED 1.002 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.793D-01 0.188D-02 :DIRP : |BROYD|= 0.318D-04 |PRATT|= 0.847D-03 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.573D-04 |PRATT|= 0.274D-02 ANGLE= 67.2 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103716 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.492 -66.492 0.182 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.182 0.000 -66.492 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.182000000 0.000000000 -66.492000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98585 *10**21 V / m**2 V20 TOT/SRF= 0.85378 -0.02734 V22 TOT/SRF= -0.30773 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80066 0.00000 0.00000 -0.80066 0.00000 0.00000 0.00000 -0.18519 0.00000 0.00000 -0.18519 0.00000 0.00000 0.00000 0.98585 0.00000 0.00000 0.98585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62430 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94185 *10**21 V / m**2 V20 TOT/SRF= 0.81567 -0.02748 V22 TOT/SRF= -0.32597 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79690 0.00000 0.00000 -0.79690 0.00000 0.00000 0.00000 -0.14495 0.00000 0.00000 -0.14495 0.00000 0.00000 0.00000 0.94185 0.00000 0.00000 0.94185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69220 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45253 *10**21 V / m**2 V20 TOT/SRF= -0.21662 0.00130 V22 TOT/SRF= -0.32744 -0.00621 V22M TOT/SRF= -0.00424 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20237 -0.00424 0.00000 -0.20240 0.00000 0.00000 -0.00424 0.45251 0.00000 0.00000 0.45253 0.00000 0.00000 0.00000 -0.25013 0.00000 0.00000 -0.25013 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0065 0.0000 0.0065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10548 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84934 *10**21 V / m**2 V20 TOT/SRF= 3.83540 0.02143 V22 TOT/SRF= -6.63497 -0.03684 V22M TOT/SRF= 0.00132 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84934 0.00132 0.00000 -8.84934 0.00000 0.00000 0.00132 4.42060 0.00000 0.00000 4.42060 0.00000 0.00000 0.00000 4.42874 0.00000 0.00000 4.42874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.824 -457.824 0.300 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440445E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440445E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170646E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170646E-04 :DEN : DENSITY INTEGRALS = -24452.62571831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844086 -3.3836728 -3.3825950 -3.3819637 -3.3786417 :EIG00006: -3.3780250 -3.3767891 -3.3763065 -3.3736577 -3.3730802 :EIG00011: -3.3728191 -3.3722759 -2.0352025 -2.0351219 -2.0350109 :EIG00016: -2.0349855 -2.0349789 -2.0349034 -2.0348413 -2.0348364 :EIG00021: -2.0348276 -2.0348214 -2.0346037 -2.0346011 -2.0341110 :EIG00026: -2.0341022 -2.0340355 -2.0338994 -2.0338429 -2.0338012 :EIG00031: -2.0337219 -2.0337013 -1.4877792 -1.4782336 -0.4305165 :EIG00036: -0.4299610 -0.4249467 -0.3854026 -0.3797767 -0.3797696 :EIG00041: -0.3405802 -0.2405600 -0.2232256 -0.2033234 0.1557220 :EIG00046: 0.1721192 0.1823593 0.2746613 0.2864868 0.2878250 :EIG00051: 0.2962012 0.2995632 0.3256005 0.3389823 0.3549721 :EIG00056: 0.3552171 0.3706545 0.3713410 0.3836683 0.3881160 :EIG00061: 0.4291389 0.4320233 0.4339744 0.4406672 0.4525936 :EIG00066: 0.4545752 0.4721465 0.4734459 0.4921992 0.4932344 :EIG00071: 0.5143543 0.5360154 0.5456163 0.5888836 0.6944237 :EIG00076: 0.7004312 0.7013726 0.7544875 0.7673284 0.8235864 :EIG00081: 0.8286040 0.8542977 0.8795437 0.9347116 0.9349591 :EIG00086: 0.9376519 0.9409843 0.9522750 0.9731210 0.9810443 :EIG00091: 1.0279896 1.1000901 1.1001925 1.1032122 1.1057869 :EIG00096: 1.1246826 1.1340737 1.1543310 1.1551148 1.1569523 :EIG00101: 1.1603658 1.1626647 1.1626918 1.1748659 1.1784336 :EIG00106: 1.1813955 1.1894578 1.2086765 1.2089359 1.2383802 :EIG00111: 1.2610616 1.2731852 1.3134745 1.3781511 1.3781597 :EIG00116: 1.4456164 1.4470645 1.4827833 1.5010333 1.5065640 :EIG00121: 1.5102959 1.5312945 1.5430313 1.5614528 1.5617630 :EIG00126: 1.5638227 1.6010195 1.6146193 1.6345895 1.6402884 :EIG00131: 1.7244108 1.7315674 1.7611503 1.7967101 1.8697644 :EIG00136: 1.8807565 1.9243363 1.9361624 1.9377880 1.9986560 :EIG00141: 1.9988046 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387016 0.417411 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435247 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472225 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459790 :BAN00069: 69 0.478117 0.570107 0.06368534 :BAN00070: 70 0.483546 0.574969 0.00171675 :BAN00071: 71 0.508178 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605292 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80157 0.27005 0.53152 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52070 -0.77883 1.29953 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811669 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14927 2.85325 0.43181 -0.28254 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76396 -0.88370 4.35654 4.40742 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899768771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138451815 Ry :2S 001: 2S -59.078572800 Ry :2PP001: 2P* -50.879836637 Ry :2P 001: 2P -49.964696330 Ry :3S 001: 3S -5.842888420 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138173258 Ry :2S 002: 2S -59.078186234 Ry :2PP002: 2P* -50.879465391 Ry :2P 002: 2P -49.964323753 Ry :3S 002: 3S -5.842393781 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.326 391.326 -0.111 0.000 :1S 003: 1S -858.597088832 Ry :2S 003: 2S -108.076622620 Ry :2PP003: 2P* -96.557128733 Ry :2P 003: 2P -93.875360591 Ry :3S 003: 3S -12.950537951 Ry :3PP003: 3P* -9.080124131 Ry :3P 003: 3P -8.710126964 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446062404 Ry :2S 004: 2S -430.952241664 Ry :2PP004: 2P* -406.070186549 Ry :2P 004: 2P -378.048956490 Ry :3S 004: 3S -90.137079267 Ry :3PP004: 3P* -79.674637885 Ry :3P 004: 3P -74.261171423 Ry :3DD004: 3D* -55.838038920 Ry :3D 004: 3D -54.682742561 Ry :4S 004: 4S -16.849448566 Ry :4PP004: 4P* -13.045944543 Ry :4P 004: 4P -11.908459155 Ry :4DD004: 4D* -5.687159020 Ry :4D 004: 4D -5.494059340 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105079 0.000000 14798.376565 14804.481644 :RTO002: 2 6.101829 0.000000 14798.378779 14804.480608 :RTO003: 3 40.490881 0.000000 34820.812733 34861.303614 :RTO004: 4 272.523842 0.000000 320142.198663 320414.722505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3995016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111321 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103716 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023169 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006972 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002648 :DIS : CHARGE DISTANCE ( 0.0023169 for atom 2 spin 1) 0.0011123 :BIG check (qbig,qrms,qtot) 0.772D-03 0.945D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63469 DISTAN 0.401D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.331D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Bounds 0.794D-01 0.200D+00 0.639D+02 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 3.310 RED 0.998 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.794D-01 0.156D-02 :DIRP : |BROYD|= 0.954D-05 |PRATT|= 0.847D-03 ANGLE= 145.0 DEGREES :DIRB : |BROYD|= 0.140D-04 |PRATT|= 0.274D-02 ANGLE= 113.6 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103714 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399809 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.498 -66.498 0.189 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.189 0.000 -66.498 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.189000000 0.000000000 -66.498000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98582 *10**21 V / m**2 V20 TOT/SRF= 0.85375 -0.02734 V22 TOT/SRF= -0.30777 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80068 0.00000 0.00000 -0.80068 0.00000 0.00000 0.00000 -0.18515 0.00000 0.00000 -0.18515 0.00000 0.00000 0.00000 0.98582 0.00000 0.00000 0.98582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62438 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94188 *10**21 V / m**2 V20 TOT/SRF= 0.81570 -0.02748 V22 TOT/SRF= -0.32605 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79699 0.00000 0.00000 -0.79699 0.00000 0.00000 0.00000 -0.14489 0.00000 0.00000 -0.14489 0.00000 0.00000 0.00000 0.94188 0.00000 0.00000 0.94188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69233 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45258 *10**21 V / m**2 V20 TOT/SRF= -0.21664 0.00130 V22 TOT/SRF= -0.32748 -0.00621 V22M TOT/SRF= -0.00426 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20240 -0.00426 0.00000 -0.20242 0.00000 0.00000 -0.00426 0.45256 0.00000 0.00000 0.45258 0.00000 0.00000 0.00000 -0.25016 0.00000 0.00000 -0.25016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0065 0.0000 0.0065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10548 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84934 *10**21 V / m**2 V20 TOT/SRF= 3.83538 0.02143 V22 TOT/SRF= -6.63498 -0.03684 V22M TOT/SRF= 0.00129 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84934 0.00129 0.00000 -8.84934 0.00000 0.00000 0.00129 4.42062 0.00000 0.00000 4.42062 0.00000 0.00000 0.00000 4.42872 0.00000 0.00000 4.42872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.823 -457.823 0.299 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753331E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440453E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170659E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170659E-04 :DEN : DENSITY INTEGRALS = -24452.62573481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844086 -3.3836729 -3.3825948 -3.3819635 -3.3786418 :EIG00006: -3.3780251 -3.3767889 -3.3763064 -3.3736578 -3.3730804 :EIG00011: -3.3728192 -3.3722760 -2.0352024 -2.0351217 -2.0350107 :EIG00016: -2.0349853 -2.0349788 -2.0349032 -2.0348411 -2.0348363 :EIG00021: -2.0348275 -2.0348212 -2.0346036 -2.0346009 -2.0341109 :EIG00026: -2.0341020 -2.0340354 -2.0338993 -2.0338428 -2.0338011 :EIG00031: -2.0337218 -2.0337012 -1.4877793 -1.4782337 -0.4305165 :EIG00036: -0.4299611 -0.4249467 -0.3854026 -0.3797768 -0.3797697 :EIG00041: -0.3405801 -0.2405599 -0.2232256 -0.2033233 0.1557221 :EIG00046: 0.1721193 0.1823595 0.2746614 0.2864868 0.2878251 :EIG00051: 0.2962012 0.2995633 0.3256006 0.3389824 0.3549722 :EIG00056: 0.3552172 0.3706546 0.3713410 0.3836684 0.3881160 :EIG00061: 0.4291389 0.4320234 0.4339744 0.4406673 0.4525935 :EIG00066: 0.4545753 0.4721466 0.4734460 0.4921992 0.4932345 :EIG00071: 0.5143544 0.5360155 0.5456163 0.5888836 0.6944237 :EIG00076: 0.7004312 0.7013727 0.7544876 0.7673285 0.8235865 :EIG00081: 0.8286041 0.8542977 0.8795438 0.9347116 0.9349592 :EIG00086: 0.9376519 0.9409844 0.9522749 0.9731211 0.9810444 :EIG00091: 1.0279895 1.1000899 1.1001924 1.1032122 1.1057870 :EIG00096: 1.1246825 1.1340736 1.1543309 1.1551148 1.1569522 :EIG00101: 1.1603658 1.1626646 1.1626918 1.1748659 1.1784335 :EIG00106: 1.1813953 1.1894576 1.2086765 1.2089360 1.2383801 :EIG00111: 1.2610617 1.2731852 1.3134745 1.3781511 1.3781597 :EIG00116: 1.4456164 1.4470646 1.4827834 1.5010334 1.5065641 :EIG00121: 1.5102960 1.5312946 1.5430314 1.5614528 1.5617630 :EIG00126: 1.5638228 1.6010196 1.6146192 1.6345896 1.6402886 :EIG00131: 1.7244109 1.7315675 1.7611504 1.7967102 1.8697645 :EIG00136: 1.8807566 1.9243363 1.9361626 1.9377881 1.9986561 :EIG00141: 1.9988047 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387016 0.417411 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435247 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472225 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459825 :BAN00069: 69 0.478117 0.570107 0.06368510 :BAN00070: 70 0.483546 0.574969 0.00171665 :BAN00071: 71 0.508178 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605292 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80151 0.27007 0.53145 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979904 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52066 -0.77885 1.29952 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811669 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14927 2.85325 0.43181 -0.28254 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76396 -0.88370 4.35654 4.40742 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899761665 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138451484 Ry :2S 001: 2S -59.078572639 Ry :2PP001: 2P* -50.879836449 Ry :2P 001: 2P -49.964696144 Ry :3S 001: 3S -5.842888421 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138173263 Ry :2S 002: 2S -59.078186309 Ry :2PP002: 2P* -50.879465456 Ry :2P 002: 2P -49.964323820 Ry :3S 002: 3S -5.842393845 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.326 391.326 -0.111 0.000 :1S 003: 1S -858.597088356 Ry :2S 003: 2S -108.076622221 Ry :2PP003: 2P* -96.557128318 Ry :2P 003: 2P -93.875360178 Ry :3S 003: 3S -12.950537802 Ry :3PP003: 3P* -9.080123983 Ry :3P 003: 3P -8.710126820 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446062428 Ry :2S 004: 2S -430.952241740 Ry :2PP004: 2P* -406.070186612 Ry :2P 004: 2P -378.048956558 Ry :3S 004: 3S -90.137079452 Ry :3PP004: 3P* -79.674638065 Ry :3P 004: 3P -74.261171607 Ry :3DD004: 3D* -55.838039090 Ry :3D 004: 3D -54.682742733 Ry :4S 004: 4S -16.849448788 Ry :4PP004: 4P* -13.045944763 Ry :4P 004: 4P -11.908459375 Ry :4DD004: 4D* -5.687159234 Ry :4D 004: 4D -5.494059554 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105079 0.000000 14798.376562 14804.481640 :RTO002: 2 6.101828 0.000000 14798.378780 14804.480608 :RTO003: 3 40.490882 0.000000 34820.812726 34861.303608 :RTO004: 4 272.523854 0.000000 320142.198653 320414.722507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3994994 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111320 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103714 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006973 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002651 :DIS : CHARGE DISTANCE ( 0.0023184 for atom 2 spin 1) 0.0011128 :BIG check (qbig,qrms,qtot) 0.773D-03 0.945D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63470 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Bounds 0.794D-01 0.200D+00 0.917D+02 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 3.267 RED 1.000 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.794D-01 0.109D-02 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.837D-03 ANGLE= 146.9 DEGREES :DIRB : |BROYD|= 0.302D-04 |PRATT|= 0.274D-02 ANGLE= 127.8 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103706 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.497 -66.497 0.188 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.188 0.000 -66.497 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.188000000 0.000000000 -66.497000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98565 *10**21 V / m**2 V20 TOT/SRF= 0.85360 -0.02734 V22 TOT/SRF= -0.30788 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80071 0.00000 0.00000 -0.80071 0.00000 0.00000 0.00000 -0.18494 0.00000 0.00000 -0.18494 0.00000 0.00000 0.00000 0.98565 0.00000 0.00000 0.98565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62473 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94206 *10**21 V / m**2 V20 TOT/SRF= 0.81585 -0.02748 V22 TOT/SRF= -0.32619 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79722 0.00000 0.00000 -0.79722 0.00000 0.00000 0.00000 -0.14484 0.00000 0.00000 -0.14484 0.00000 0.00000 0.00000 0.94206 0.00000 0.00000 0.94206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69250 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45269 *10**21 V / m**2 V20 TOT/SRF= -0.21668 0.00130 V22 TOT/SRF= -0.32756 -0.00621 V22M TOT/SRF= -0.00430 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20246 -0.00430 0.00000 -0.20249 0.00000 0.00000 -0.00430 0.45267 0.00000 0.00000 0.45269 0.00000 0.00000 0.00000 -0.25020 0.00000 0.00000 -0.25020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0066 0.0000 0.0066 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10540 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84933 *10**21 V / m**2 V20 TOT/SRF= 3.83537 0.02143 V22 TOT/SRF= -6.63497 -0.03684 V22M TOT/SRF= 0.00122 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84933 0.00122 0.00000 -8.84933 0.00000 0.00000 0.00122 4.42062 0.00000 0.00000 4.42062 0.00000 0.00000 0.00000 4.42870 0.00000 0.00000 4.42870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.819 -457.819 0.297 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746377E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440472E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440472E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170690E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170690E-04 :DEN : DENSITY INTEGRALS = -24452.62564065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844091 -3.3836732 -3.3825948 -3.3819635 -3.3786423 :EIG00006: -3.3780254 -3.3767889 -3.3763063 -3.3736583 -3.3730809 :EIG00011: -3.3728197 -3.3722765 -2.0352025 -2.0351219 -2.0350109 :EIG00016: -2.0349855 -2.0349789 -2.0349034 -2.0348413 -2.0348364 :EIG00021: -2.0348276 -2.0348214 -2.0346037 -2.0346011 -2.0341110 :EIG00026: -2.0341022 -2.0340356 -2.0338994 -2.0338429 -2.0338012 :EIG00031: -2.0337220 -2.0337014 -1.4877796 -1.4782340 -0.4305167 :EIG00036: -0.4299613 -0.4249467 -0.3854027 -0.3797770 -0.3797699 :EIG00041: -0.3405799 -0.2405598 -0.2232255 -0.2033232 0.1557223 :EIG00046: 0.1721194 0.1823597 0.2746615 0.2864867 0.2878251 :EIG00051: 0.2962013 0.2995635 0.3256007 0.3389825 0.3549722 :EIG00056: 0.3552173 0.3706548 0.3713407 0.3836683 0.3881159 :EIG00061: 0.4291387 0.4320235 0.4339741 0.4406673 0.4525932 :EIG00066: 0.4545752 0.4721466 0.4734460 0.4921991 0.4932345 :EIG00071: 0.5143543 0.5360155 0.5456160 0.5888836 0.6944238 :EIG00076: 0.7004310 0.7013726 0.7544878 0.7673285 0.8235865 :EIG00081: 0.8286041 0.8542978 0.8795440 0.9347117 0.9349593 :EIG00086: 0.9376519 0.9409844 0.9522748 0.9731211 0.9810445 :EIG00091: 1.0279894 1.1000897 1.1001921 1.1032120 1.1057871 :EIG00096: 1.1246823 1.1340733 1.1543305 1.1551146 1.1569519 :EIG00101: 1.1603655 1.1626644 1.1626916 1.1748658 1.1784332 :EIG00106: 1.1813949 1.1894573 1.2086767 1.2089362 1.2383799 :EIG00111: 1.2610617 1.2731853 1.3134745 1.3781511 1.3781597 :EIG00116: 1.4456164 1.4470647 1.4827836 1.5010335 1.5065642 :EIG00121: 1.5102961 1.5312947 1.5430315 1.5614527 1.5617630 :EIG00126: 1.5638230 1.6010197 1.6146192 1.6345898 1.6402890 :EIG00131: 1.7244110 1.7315675 1.7611504 1.7967105 1.8697647 :EIG00136: 1.8807568 1.9243363 1.9361627 1.9377883 1.9986563 :EIG00141: 1.9988050 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387016 0.417411 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435247 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425293 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472225 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459930 :BAN00069: 69 0.478117 0.570107 0.06368437 :BAN00070: 70 0.483546 0.574969 0.00171634 :BAN00071: 71 0.508178 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605291 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80138 0.27001 0.53136 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979904 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52055 -0.77886 1.29941 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811669 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14927 2.85324 0.43181 -0.28254 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76398 -0.88370 4.35655 4.40743 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899777428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138451540 Ry :2S 001: 2S -59.078573123 Ry :2PP001: 2P* -50.879836873 Ry :2P 001: 2P -49.964696574 Ry :3S 001: 3S -5.842888856 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138173472 Ry :2S 002: 2S -59.078186638 Ry :2PP002: 2P* -50.879465771 Ry :2P 002: 2P -49.964324135 Ry :3S 002: 3S -5.842394042 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.325 391.325 -0.111 0.000 :1S 003: 1S -858.597088401 Ry :2S 003: 2S -108.076622266 Ry :2PP003: 2P* -96.557128358 Ry :2P 003: 2P -93.875360219 Ry :3S 003: 3S -12.950537984 Ry :3PP003: 3P* -9.080124162 Ry :3P 003: 3P -8.710127001 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446063027 Ry :2S 004: 2S -430.952242363 Ry :2PP004: 2P* -406.070187229 Ry :2P 004: 2P -378.048957177 Ry :3S 004: 3S -90.137080119 Ry :3PP004: 3P* -79.674638730 Ry :3P 004: 3P -74.261172272 Ry :3DD004: 3D* -55.838039752 Ry :3D 004: 3D -54.682743396 Ry :4S 004: 4S -16.849449366 Ry :4PP004: 4P* -13.045945334 Ry :4P 004: 4P -11.908459937 Ry :4DD004: 4D* -5.687159775 Ry :4D 004: 4D -5.494060091 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105076 0.000000 14798.376562 14804.481639 :RTO002: 2 6.101826 0.000000 14798.378783 14804.480610 :RTO003: 3 40.490887 0.000000 34820.812724 34861.303611 :RTO004: 4 272.523877 0.000000 320142.198659 320414.722536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3994917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551620 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111319 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103706 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015916 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006978 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002656 :DIS : CHARGE DISTANCE ( 0.0023196 for atom 2 spin 1) 0.0011145 :BIG check (qbig,qrms,qtot) 0.773D-03 0.946D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63474 DISTAN 0.402D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Bounds 0.793D-01 0.200D+00 0.505D+02 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 3.215 RED 1.001 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.793D-01 0.198D-02 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.823D-03 ANGLE= 145.2 DEGREES :DIRB : |BROYD|= 0.279D-04 |PRATT|= 0.274D-02 ANGLE= 72.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4369130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103704 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399932 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.494 -66.494 0.186 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.186 0.000 -66.494 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.186000000 0.000000000 -66.494000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98557 *10**21 V / m**2 V20 TOT/SRF= 0.85353 -0.02734 V22 TOT/SRF= -0.30783 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80062 0.00000 0.00000 -0.80062 0.00000 0.00000 0.00000 -0.18495 0.00000 0.00000 -0.18495 0.00000 0.00000 0.00000 0.98557 0.00000 0.00000 0.98557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62468 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94197 *10**21 V / m**2 V20 TOT/SRF= 0.81577 -0.02748 V22 TOT/SRF= -0.32618 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79716 0.00000 0.00000 -0.79716 0.00000 0.00000 0.00000 -0.14480 0.00000 0.00000 -0.14480 0.00000 0.00000 0.00000 0.94197 0.00000 0.00000 0.94197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69255 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45269 *10**21 V / m**2 V20 TOT/SRF= -0.21669 0.00130 V22 TOT/SRF= -0.32756 -0.00621 V22M TOT/SRF= -0.00431 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20245 -0.00431 0.00000 -0.20248 0.00000 0.00000 -0.00431 0.45266 0.00000 0.00000 0.45269 0.00000 0.00000 0.00000 -0.25021 0.00000 0.00000 -0.25021 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0066 0.0000 0.0066 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10544 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84934 *10**21 V / m**2 V20 TOT/SRF= 3.83537 0.02143 V22 TOT/SRF= -6.63499 -0.03684 V22M TOT/SRF= 0.00123 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84934 0.00123 0.00000 -8.84934 0.00000 0.00000 0.00123 4.42064 0.00000 0.00000 4.42064 0.00000 0.00000 0.00000 4.42871 0.00000 0.00000 4.42871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.823 -457.823 0.299 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440477E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170701E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170701E-04 :DEN : DENSITY INTEGRALS = -24452.62581965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844086 -3.3836729 -3.3825946 -3.3819633 -3.3786418 :EIG00006: -3.3780251 -3.3767886 -3.3763061 -3.3736578 -3.3730803 :EIG00011: -3.3728191 -3.3722758 -2.0352023 -2.0351217 -2.0350107 :EIG00016: -2.0349853 -2.0349787 -2.0349032 -2.0348411 -2.0348363 :EIG00021: -2.0348274 -2.0348212 -2.0346035 -2.0346009 -2.0341109 :EIG00026: -2.0341020 -2.0340354 -2.0338992 -2.0338427 -2.0338010 :EIG00031: -2.0337218 -2.0337012 -1.4877787 -1.4782331 -0.4305159 :EIG00036: -0.4299604 -0.4249461 -0.3854020 -0.3797762 -0.3797690 :EIG00041: -0.3405798 -0.2405596 -0.2232253 -0.2033230 0.1557223 :EIG00046: 0.1721196 0.1823597 0.2746616 0.2864870 0.2878253 :EIG00051: 0.2962016 0.2995637 0.3256008 0.3389827 0.3549724 :EIG00056: 0.3552175 0.3706549 0.3713411 0.3836686 0.3881161 :EIG00061: 0.4291391 0.4320237 0.4339746 0.4406675 0.4525936 :EIG00066: 0.4545755 0.4721467 0.4734462 0.4921994 0.4932348 :EIG00071: 0.5143545 0.5360158 0.5456164 0.5888842 0.6944240 :EIG00076: 0.7004314 0.7013730 0.7544880 0.7673289 0.8235870 :EIG00081: 0.8286045 0.8542981 0.8795441 0.9347122 0.9349597 :EIG00086: 0.9376524 0.9409849 0.9522756 0.9731216 0.9810447 :EIG00091: 1.0279902 1.1000906 1.1001930 1.1032128 1.1057874 :EIG00096: 1.1246831 1.1340742 1.1543316 1.1551154 1.1569529 :EIG00101: 1.1603664 1.1626653 1.1626924 1.1748665 1.1784342 :EIG00106: 1.1813960 1.1894583 1.2086769 1.2089364 1.2383807 :EIG00111: 1.2610621 1.2731856 1.3134750 1.3781516 1.3781602 :EIG00116: 1.4456169 1.4470650 1.4827838 1.5010338 1.5065646 :EIG00121: 1.5102964 1.5312950 1.5430318 1.5614534 1.5617636 :EIG00126: 1.5638232 1.6010200 1.6146198 1.6345899 1.6402889 :EIG00131: 1.7244114 1.7315680 1.7611508 1.7967106 1.8697650 :EIG00136: 1.8807570 1.9243368 1.9361630 1.9377886 1.9986566 :EIG00141: 1.9988052 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387017 0.417412 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435248 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472225 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459827 :BAN00069: 69 0.478117 0.570107 0.06368520 :BAN00070: 70 0.483546 0.574969 0.00171653 :BAN00071: 71 0.508179 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605292 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634550 0.00000000 :BAN00075: 75 0.585224 0.694424 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80148 0.27003 0.53145 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979904 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52058 -0.77890 1.29948 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811669 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14927 2.85325 0.43181 -0.28254 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058582 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76396 -0.88370 4.35654 4.40743 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899734223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138451214 Ry :2S 001: 2S -59.078572420 Ry :2PP001: 2P* -50.879836209 Ry :2P 001: 2P -49.964695906 Ry :3S 001: 3S -5.842888409 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138172799 Ry :2S 002: 2S -59.078185827 Ry :2PP002: 2P* -50.879464969 Ry :2P 002: 2P -49.964323333 Ry :3S 002: 3S -5.842393622 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.327 391.327 -0.112 0.000 :1S 003: 1S -858.597088380 Ry :2S 003: 2S -108.076622205 Ry :2PP003: 2P* -96.557128307 Ry :2P 003: 2P -93.875360166 Ry :3S 003: 3S -12.950537785 Ry :3PP003: 3P* -9.080123964 Ry :3P 003: 3P -8.710126800 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446062319 Ry :2S 004: 2S -430.952241514 Ry :2PP004: 2P* -406.070186411 Ry :2P 004: 2P -378.048956348 Ry :3S 004: 3S -90.137079027 Ry :3PP004: 3P* -79.674637650 Ry :3P 004: 3P -74.261171182 Ry :3DD004: 3D* -55.838038692 Ry :3D 004: 3D -54.682742331 Ry :4S 004: 4S -16.849448194 Ry :4PP004: 4P* -13.045944168 Ry :4P 004: 4P -11.908458776 Ry :4DD004: 4D* -5.687158630 Ry :4D 004: 4D -5.494058948 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105080 0.000000 14798.376560 14804.481640 :RTO002: 2 6.101830 0.000000 14798.378776 14804.480606 :RTO003: 3 40.490888 0.000000 34820.812727 34861.303616 :RTO004: 4 272.523847 0.000000 320142.198681 320414.722527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3994925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111320 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562792 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4369130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103704 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006981 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002649 :DIS : CHARGE DISTANCE ( 0.0023181 for atom 2 spin 1) 0.0011136 :BIG check (qbig,qrms,qtot) 0.773D-03 0.946D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63476 DISTAN 0.403D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Bounds 0.793D-01 0.200D+00 0.900D+02 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 3.147 RED 0.999 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.793D-01 0.111D-02 :DIRP : |BROYD|= 0.359D-04 |PRATT|= 0.808D-03 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.473D-04 |PRATT|= 0.273D-02 ANGLE= 74.8 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4368978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527362 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103718 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.496 -66.496 0.187 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.187 0.000 -66.496 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.187000000 0.000000000 -66.496000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98578 *10**21 V / m**2 V20 TOT/SRF= 0.85371 -0.02734 V22 TOT/SRF= -0.30780 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80069 0.00000 0.00000 -0.80069 0.00000 0.00000 0.00000 -0.18509 0.00000 0.00000 -0.18509 0.00000 0.00000 0.00000 0.98578 0.00000 0.00000 0.98578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62448 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94190 *10**21 V / m**2 V20 TOT/SRF= 0.81571 -0.02748 V22 TOT/SRF= -0.32621 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79716 0.00000 0.00000 -0.79716 0.00000 0.00000 0.00000 -0.14473 0.00000 0.00000 -0.14473 0.00000 0.00000 0.00000 0.94190 0.00000 0.00000 0.94190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69267 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45274 *10**21 V / m**2 V20 TOT/SRF= -0.21672 0.00130 V22 TOT/SRF= -0.32759 -0.00621 V22M TOT/SRF= -0.00432 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20246 -0.00432 0.00000 -0.20249 0.00000 0.00000 -0.00432 0.45271 0.00000 0.00000 0.45274 0.00000 0.00000 0.00000 -0.25025 0.00000 0.00000 -0.25025 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0066 0.0000 0.0066 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10548 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84930 *10**21 V / m**2 V20 TOT/SRF= 3.83532 0.02143 V22 TOT/SRF= -6.63497 -0.03684 V22M TOT/SRF= 0.00123 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84930 0.00123 0.00000 -8.84930 0.00000 0.00000 0.00123 4.42065 0.00000 0.00000 4.42065 0.00000 0.00000 0.00000 4.42865 0.00000 0.00000 4.42865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00090 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.829 -457.829 0.297 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753362E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753362E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440465E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170675E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170675E-04 :DEN : DENSITY INTEGRALS = -24452.62570187 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844085 -3.3836729 -3.3825945 -3.3819632 -3.3786417 :EIG00006: -3.3780251 -3.3767886 -3.3763061 -3.3736583 -3.3730808 :EIG00011: -3.3728189 -3.3722756 -2.0352027 -2.0351221 -2.0350111 :EIG00016: -2.0349857 -2.0349791 -2.0349036 -2.0348414 -2.0348366 :EIG00021: -2.0348278 -2.0348215 -2.0346039 -2.0346012 -2.0341112 :EIG00026: -2.0341024 -2.0340357 -2.0338996 -2.0338431 -2.0338014 :EIG00031: -2.0337221 -2.0337015 -1.4877797 -1.4782340 -0.4305168 :EIG00036: -0.4299614 -0.4249469 -0.3854028 -0.3797771 -0.3797700 :EIG00041: -0.3405804 -0.2405602 -0.2232259 -0.2033236 0.1557218 :EIG00046: 0.1721190 0.1823593 0.2746613 0.2864866 0.2878250 :EIG00051: 0.2962009 0.2995632 0.3256007 0.3389822 0.3549720 :EIG00056: 0.3552170 0.3706546 0.3713408 0.3836684 0.3881159 :EIG00061: 0.4291388 0.4320231 0.4339743 0.4406674 0.4525934 :EIG00066: 0.4545753 0.4721468 0.4734460 0.4921991 0.4932345 :EIG00071: 0.5143546 0.5360157 0.5456162 0.5888834 0.6944235 :EIG00076: 0.7004309 0.7013725 0.7544874 0.7673283 0.8235863 :EIG00081: 0.8286039 0.8542976 0.8795437 0.9347114 0.9349590 :EIG00086: 0.9376516 0.9409842 0.9522747 0.9731209 0.9810442 :EIG00091: 1.0279892 1.1000895 1.1001920 1.1032119 1.1057868 :EIG00096: 1.1246822 1.1340732 1.1543304 1.1551144 1.1569518 :EIG00101: 1.1603654 1.1626643 1.1626914 1.1748657 1.1784332 :EIG00106: 1.1813949 1.1894572 1.2086763 1.2089359 1.2383797 :EIG00111: 1.2610614 1.2731850 1.3134742 1.3781508 1.3781594 :EIG00116: 1.4456161 1.4470643 1.4827832 1.5010332 1.5065638 :EIG00121: 1.5102957 1.5312943 1.5430311 1.5614525 1.5617628 :EIG00126: 1.5638227 1.6010194 1.6146189 1.6345894 1.6402884 :EIG00131: 1.7244107 1.7315672 1.7611501 1.7967100 1.8697643 :EIG00136: 1.8807564 1.9243360 1.9361623 1.9377879 1.9986559 :EIG00141: 1.9988046 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387016 0.417411 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414203 0.435247 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417406 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472225 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437443 0.495864 1.93459888 :BAN00069: 69 0.478117 0.570107 0.06368452 :BAN00070: 70 0.483546 0.574969 0.00171661 :BAN00071: 71 0.508178 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605291 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634549 0.00000000 :BAN00075: 75 0.585224 0.694423 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80140 0.27016 0.53124 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1279 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0522 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52060 -0.77895 1.29955 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811670 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14929 2.85324 0.43181 -0.28253 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76396 -0.88369 4.35653 4.40743 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899783305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138450902 Ry :2S 001: 2S -59.078572320 Ry :2PP001: 2P* -50.879836079 Ry :2P 001: 2P -49.964695779 Ry :3S 001: 3S -5.842888540 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138172043 Ry :2S 002: 2S -59.078185412 Ry :2PP002: 2P* -50.879464508 Ry :2P 002: 2P -49.964322876 Ry :3S 002: 3S -5.842393490 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.331 391.331 -0.111 0.000 :1S 003: 1S -858.597088258 Ry :2S 003: 2S -108.076622248 Ry :2PP003: 2P* -96.557128319 Ry :2P 003: 2P -93.875360182 Ry :3S 003: 3S -12.950538122 Ry :3PP003: 3P* -9.080124301 Ry :3P 003: 3P -8.710127143 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446062325 Ry :2S 004: 2S -430.952241776 Ry :2PP004: 2P* -406.070186614 Ry :2P 004: 2P -378.048956571 Ry :3S 004: 3S -90.137079803 Ry :3PP004: 3P* -79.674638401 Ry :3P 004: 3P -74.261171955 Ry :3DD004: 3D* -55.838039397 Ry :3D 004: 3D -54.682743046 Ry :4S 004: 4S -16.849449285 Ry :4PP004: 4P* -13.045945260 Ry :4P 004: 4P -11.908459873 Ry :4DD004: 4D* -5.687159725 Ry :4D 004: 4D -5.494060044 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105078 0.000000 14798.376553 14804.481632 :RTO002: 2 6.101827 0.000000 14798.378767 14804.480595 :RTO003: 3 40.490886 0.000000 34820.812718 34861.303604 :RTO004: 4 272.523873 0.000000 320142.198620 320414.722493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3995028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551545 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111330 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97283 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4368978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527362 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103718 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023117 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006976 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002649 :DIS : CHARGE DISTANCE ( 0.0023117 for atom 2 spin 1) 0.0011120 :BIG check (qbig,qrms,qtot) 0.771D-03 0.944D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63471 DISTAN 0.401D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Bounds 0.795D-01 0.200D+00 0.535D+02 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 3.112 RED 0.998 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.795D-01 0.187D-02 :DIRP : |BROYD|= 0.293D-04 |PRATT|= 0.797D-03 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.450D-04 |PRATT|= 0.273D-02 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4368799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527377 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103742 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.498 -66.498 0.186 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.186 0.000 -66.498 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.186000000 0.000000000 -66.498000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 0.98593 *10**21 V / m**2 V20 TOT/SRF= 0.85384 -0.02734 V22 TOT/SRF= -0.30766 -0.00138 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80062 0.00000 0.00000 -0.80062 0.00000 0.00000 0.00000 -0.18530 0.00000 0.00000 -0.18530 0.00000 0.00000 0.00000 0.98593 0.00000 0.00000 0.98593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62410 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51408E+00 :EFG002: EFG = 0.94159 *10**21 V / m**2 V20 TOT/SRF= 0.81544 -0.02748 V22 TOT/SRF= -0.32618 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79698 0.00000 0.00000 -0.79698 0.00000 0.00000 0.00000 -0.14461 0.00000 0.00000 -0.14461 0.00000 0.00000 0.00000 0.94159 0.00000 0.00000 0.94159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69284 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29492E+00 :EFG003: EFG = 0.45273 *10**21 V / m**2 V20 TOT/SRF= -0.21674 0.00130 V22 TOT/SRF= -0.32756 -0.00621 V22M TOT/SRF= -0.00433 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20242 -0.00433 0.00000 -0.20245 0.00000 0.00000 -0.00433 0.45270 0.00000 0.00000 0.45273 0.00000 0.00000 0.00000 -0.25027 0.00000 0.00000 -0.25027 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0066 0.0000 0.0066 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.10563 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17447E+00 :EFG004: EFG = -8.84925 *10**21 V / m**2 V20 TOT/SRF= 3.83531 0.02143 V22 TOT/SRF= -6.63493 -0.03683 V22M TOT/SRF= 0.00127 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84925 0.00127 0.00000 -8.84925 0.00000 0.00000 0.00127 4.42062 0.00000 0.00000 4.42062 0.00000 0.00000 0.00000 4.42863 0.00000 0.00000 4.42863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.837 -457.837 0.301 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2746387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440446E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3440446E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170652E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2170652E-04 :DEN : DENSITY INTEGRALS = -24452.62585033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60427 -0.60427 :VZERO:v0,v0c,v0x -1.13666 -0.35809 -0.77857 v5,v5c,v5x -1.13666 -0.35809 -0.77857 :VZERY:v0,v0c,v0x -1.41419 -0.60427 -0.80992 v5,v5c,v5x -1.41419 -0.60427 -0.80992 :VZERX:v0,v0c,v0x -0.46429 0.19273 -0.65703 v5,v5c,v5x -0.46429 0.19273 -0.65703 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3844078 -3.3836725 -3.3825944 -3.3819631 -3.3786409 :EIG00006: -3.3780248 -3.3767885 -3.3763059 -3.3736579 -3.3730805 :EIG00011: -3.3728177 -3.3722744 -2.0352020 -2.0351214 -2.0350104 :EIG00016: -2.0349850 -2.0349785 -2.0349029 -2.0348408 -2.0348359 :EIG00021: -2.0348271 -2.0348208 -2.0346032 -2.0346006 -2.0341105 :EIG00026: -2.0341017 -2.0340351 -2.0338990 -2.0338424 -2.0338007 :EIG00031: -2.0337214 -2.0337008 -1.4877796 -1.4782340 -0.4305168 :EIG00036: -0.4299614 -0.4249471 -0.3854030 -0.3797771 -0.3797700 :EIG00041: -0.3405807 -0.2405604 -0.2232261 -0.2033238 0.1557214 :EIG00046: 0.1721188 0.1823589 0.2746610 0.2864867 0.2878249 :EIG00051: 0.2962007 0.2995629 0.3256006 0.3389820 0.3549718 :EIG00056: 0.3552168 0.3706544 0.3713411 0.3836685 0.3881159 :EIG00061: 0.4291390 0.4320228 0.4339747 0.4406673 0.4525939 :EIG00066: 0.4545756 0.4721468 0.4734458 0.4921992 0.4932344 :EIG00071: 0.5143547 0.5360157 0.5456166 0.5888832 0.6944233 :EIG00076: 0.7004311 0.7013726 0.7544870 0.7673281 0.8235861 :EIG00081: 0.8286036 0.8542973 0.8795433 0.9347111 0.9349587 :EIG00086: 0.9376514 0.9409839 0.9522746 0.9731206 0.9810439 :EIG00091: 1.0279891 1.1000896 1.1001921 1.1032119 1.1057865 :EIG00096: 1.1246822 1.1340732 1.1543305 1.1551144 1.1569519 :EIG00101: 1.1603654 1.1626642 1.1626913 1.1748655 1.1784332 :EIG00106: 1.1813950 1.1894573 1.2086760 1.2089355 1.2383797 :EIG00111: 1.2610612 1.2731847 1.3134740 1.3781505 1.3781591 :EIG00116: 1.4456160 1.4470640 1.4827827 1.5010329 1.5065634 :EIG00121: 1.5102952 1.5312941 1.5430307 1.5614522 1.5617625 :EIG00126: 1.5638223 1.6010191 1.6146187 1.6345890 1.6402877 :EIG00131: 1.7244103 1.7315669 1.7611499 1.7967093 1.8697638 :EIG00136: 1.8807558 1.9243357 1.9361618 1.9377875 1.9986554 :EIG00141: 1.9988041 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387016 0.417411 2.00000000 :BAN00061: 61 0.399717 0.432086 2.00000000 :BAN00062: 62 0.414204 0.435247 2.00000000 :BAN00063: 63 0.416241 0.449037 2.00000000 :BAN00064: 64 0.417405 0.454261 2.00000000 :BAN00065: 65 0.425294 0.469570 2.00000000 :BAN00066: 66 0.426760 0.472226 2.00000000 :BAN00067: 67 0.436757 0.479673 2.00000000 :BAN00068: 68 0.437444 0.495864 1.93459738 :BAN00069: 69 0.478117 0.570107 0.06368560 :BAN00070: 70 0.483546 0.574969 0.00171702 :BAN00071: 71 0.508178 0.599077 0.00000000 :BAN00072: 72 0.514338 0.605291 0.00000000 :BAN00073: 73 0.535533 0.632227 0.00000000 :BAN00074: 74 0.545662 0.634549 0.00000000 :BAN00075: 75 0.585224 0.694423 0.00000000 Energy to separate low and high energystates: 0.10572 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48417 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3974 6.4305 5.2775 0.0264 2.1513 2.1557 2.1235 1.1350 1.0528 1.0301 1.0932 0.9663 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2982 6.0620 -3.3398 0.0758 -0.2817 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3684 0.2885 5.2017 0.4267 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.80153 0.27032 0.53121 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.979892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1278 0.0263 2.1551 2.1501 2.1210 1.4554 1.2950 1.5227 1.4060 1.4488 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2982 6.0620 -3.3393 0.0757 -0.2818 0.0062 -0.4993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3642 0.2902 7.0521 0.3981 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.52071 -0.77907 1.29978 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811669 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2590 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0764 0.2859 1.5695 0.2904 0.0573 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14929 2.85323 0.43181 -0.28252 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6554 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7516 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1902 0.2852 0.1988 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76393 -0.88368 4.35652 4.40741 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899750631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138450187 Ry :2S 001: 2S -59.078571328 Ry :2PP001: 2P* -50.879835114 Ry :2P 001: 2P -49.964694812 Ry :3S 001: 3S -5.842888089 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138171049 Ry :2S 002: 2S -59.078184304 Ry :2PP002: 2P* -50.879463407 Ry :2P 002: 2P -49.964321774 Ry :3S 002: 3S -5.842392878 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.335 391.335 -0.113 0.000 :1S 003: 1S -858.597087007 Ry :2S 003: 2S -108.076621197 Ry :2PP003: 2P* -96.557127237 Ry :2P 003: 2P -93.875359104 Ry :3S 003: 3S -12.950537389 Ry :3PP003: 3P* -9.080123576 Ry :3P 003: 3P -8.710126425 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446062673 Ry :2S 004: 2S -430.952241968 Ry :2PP004: 2P* -406.070186839 Ry :2P 004: 2P -378.048956785 Ry :3S 004: 3S -90.137079724 Ry :3PP004: 3P* -79.674638335 Ry :3P 004: 3P -74.261171878 Ry :3DD004: 3D* -55.838039354 Ry :3D 004: 3D -54.682742998 Ry :4S 004: 4S -16.849449049 Ry :4PP004: 4P* -13.045945023 Ry :4P 004: 4P -11.908459634 Ry :4DD004: 4D* -5.687159491 Ry :4D 004: 4D -5.494059810 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.105083 0.000000 14798.376542 14804.481626 :RTO002: 2 6.101830 0.000000 14798.378756 14804.480586 :RTO003: 3 40.490872 0.000000 34820.812705 34861.303577 :RTO004: 4 272.523855 0.000000 320142.198654 320414.722509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3995178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551474 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111329 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0562806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97282 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4368799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527377 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8103742 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006957 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002639 :DIS : CHARGE DISTANCE ( 0.0023033 for atom 2 spin 1) 0.0011082 :BIG check (qbig,qrms,qtot) 0.768D-03 0.941D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.63466 DISTAN 0.400D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Bounds 0.797D-01 0.200D+00 0.576D+00 0.797D-01 :DIRM : MEMORY 8/8 RESCALE 3.191 RED 0.997 PRED 0.002 NEXT 0.174 :INFO : DMIXM and Projections 0.797D-01 0.174D+00 :DIRP : |BROYD|= 0.865D-02 |PRATT|= 0.818D-03 ANGLE= 11.2 DEGREES :DIRB : |BROYD|= 0.134D-01 |PRATT|= 0.273D-02 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4314622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8110892 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0564159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96399566 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.502 -66.502 0.188 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.188 0.000 -66.502 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.188000000 0.000000000 -66.502000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51342E+00 :EFG001: EFG = 1.02239 *10**21 V / m**2 V20 TOT/SRF= 0.88541 -0.02738 V22 TOT/SRF= -0.26973 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78092 0.00000 0.00000 -0.78092 0.00000 0.00000 0.00000 -0.24147 0.00000 0.00000 -0.24147 0.00000 0.00000 0.00000 1.02239 0.00000 0.00000 1.02239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52764 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51379E+00 :EFG002: EFG = 0.85410 *10**21 V / m**2 V20 TOT/SRF= 0.73967 -0.02807 V22 TOT/SRF= -0.32620 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75325 0.00000 0.00000 -0.75325 0.00000 0.00000 0.00000 -0.10085 0.00000 0.00000 -0.10085 0.00000 0.00000 0.00000 0.85410 0.00000 0.00000 0.85410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.76384 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29480E+00 :EFG003: EFG = 0.45536 *10**21 V / m**2 V20 TOT/SRF= -0.22824 0.00127 V22 TOT/SRF= -0.32343 -0.00621 V22M TOT/SRF= -0.00970 -0.00013 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19166 -0.00970 0.00000 -0.19180 0.00000 0.00000 -0.00970 0.45521 0.00000 0.00000 0.45536 0.00000 0.00000 0.00000 -0.26355 0.00000 0.00000 -0.26355 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0150 0.0000 0.0150 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.15757 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17440E+00 :EFG004: EFG = -8.83080 *10**21 V / m**2 V20 TOT/SRF= 3.82972 0.02136 V22 TOT/SRF= -6.61970 -0.03666 V22M TOT/SRF= 0.00974 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83079 0.00974 0.00000 -8.83080 0.00000 0.00000 0.00974 4.40862 0.00000 0.00000 4.40862 0.00000 0.00000 0.00000 4.42217 0.00000 0.00000 4.42217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.347 -460.346 1.152 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748560E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435189E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435189E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2165418E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2165418E-04 :DEN : DENSITY INTEGRALS = -24452.66240118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35805 -0.35805 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13647 -0.35805 -0.77842 v5,v5c,v5x -1.13647 -0.35805 -0.77842 :VZERY:v0,v0c,v0x -1.41393 -0.60411 -0.80982 v5,v5c,v5x -1.41393 -0.60411 -0.80982 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842359 -3.3835924 -3.3825800 -3.3819485 -3.3784560 :EIG00006: -3.3779537 -3.3767715 -3.3762888 -3.3736042 -3.3730312 :EIG00011: -3.3724752 -3.3719271 -2.0350301 -2.0349453 -2.0348384 :EIG00016: -2.0348130 -2.0348065 -2.0347268 -2.0346660 -2.0346582 :EIG00021: -2.0346509 -2.0346446 -2.0344270 -2.0344243 -2.0339372 :EIG00026: -2.0339292 -2.0338634 -2.0337272 -2.0336655 -2.0336256 :EIG00031: -2.0335454 -2.0335241 -1.4877668 -1.4782203 -0.4305189 :EIG00036: -0.4299547 -0.4249978 -0.3854482 -0.3797734 -0.3797570 :EIG00041: -0.3406964 -0.2406295 -0.2233036 -0.2033921 0.1555813 :EIG00046: 0.1720323 0.1822097 0.2745643 0.2864784 0.2877843 :EIG00051: 0.2961257 0.2994728 0.3255401 0.3389094 0.3549112 :EIG00056: 0.3551438 0.3705697 0.3713985 0.3836702 0.3881061 :EIG00061: 0.4291955 0.4319179 0.4340558 0.4406230 0.4526894 :EIG00066: 0.4546196 0.4721406 0.4733924 0.4922026 0.4932108 :EIG00071: 0.5143714 0.5360201 0.5456921 0.5888302 0.6943616 :EIG00076: 0.7004507 0.7013749 0.7543561 0.7672565 0.8235215 :EIG00081: 0.8285265 0.8542169 0.8794180 0.9346098 0.9348416 :EIG00086: 0.9375772 0.9409140 0.9522535 0.9730468 0.9809494 :EIG00091: 1.0279553 1.1000999 1.1001976 1.1032009 1.1056813 :EIG00096: 1.1246744 1.1340748 1.1543586 1.1550865 1.1569689 :EIG00101: 1.1603660 1.1626403 1.1626670 1.1748185 1.1784424 :EIG00106: 1.1814217 1.1894740 1.2085749 1.2088195 1.2383651 :EIG00111: 1.2609923 1.2731092 1.3134017 1.3780488 1.3780575 :EIG00116: 1.4455544 1.4469502 1.4826418 1.5009277 1.5064420 :EIG00121: 1.5101567 1.5312038 1.5429086 1.5613785 1.5616820 :EIG00126: 1.5636984 1.6009133 1.6145481 1.6344736 1.6400648 :EIG00131: 1.7243024 1.7314802 1.7610629 1.7965185 1.8695972 :EIG00136: 1.8805766 1.9242592 1.9360064 1.9376561 1.9984949 :EIG00141: 1.9986404 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386964 0.417436 2.00000000 :BAN00061: 61 0.399748 0.432156 2.00000000 :BAN00062: 62 0.414316 0.435279 2.00000000 :BAN00063: 63 0.416268 0.449059 2.00000000 :BAN00064: 64 0.417438 0.454304 2.00000000 :BAN00065: 65 0.425342 0.469564 2.00000000 :BAN00066: 66 0.426815 0.472229 2.00000000 :BAN00067: 67 0.436815 0.479682 2.00000000 :BAN00068: 68 0.437556 0.495842 1.93415670 :BAN00069: 69 0.478070 0.570063 0.06401188 :BAN00070: 70 0.483523 0.574958 0.00183142 :BAN00071: 71 0.508169 0.599081 0.00000000 :BAN00072: 72 0.514355 0.605291 0.00000000 :BAN00073: 73 0.535624 0.632219 0.00000000 :BAN00074: 74 0.545657 0.634542 0.00000000 :BAN00075: 75 0.585253 0.694362 0.00000000 Energy to separate low and high energystates: 0.10558 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48418 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2768 0.0264 2.1514 2.1558 2.1236 1.1349 1.0525 1.0299 1.0937 0.9658 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3396 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3686 0.2885 5.2010 0.4267 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.83757 0.32292 0.51465 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.978373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.1262 0.0263 2.1552 2.1501 2.1210 1.4545 1.2951 1.5229 1.4053 1.4483 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3643 0.2901 7.0505 0.3982 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.55173 -0.81943 1.37116 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811630 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0342 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2858 1.5694 0.2903 0.0574 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15031 2.85115 0.43070 -0.28039 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058613 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2042 0.0241 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7514 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2851 0.1989 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75558 -0.88036 4.35323 4.40234 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.892483288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138214086 Ry :2S 001: 2S -59.078278895 Ry :2PP001: 2P* -50.879546996 Ry :2P 001: 2P -49.964406401 Ry :3S 001: 3S -5.842774418 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137904581 Ry :2S 002: 2S -59.077885695 Ry :2PP002: 2P* -50.879166455 Ry :2P 002: 2P -49.964024725 Ry :3S 002: 3S -5.842240962 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.619 392.618 -0.506 0.000 :1S 003: 1S -858.596757475 Ry :2S 003: 2S -108.076346799 Ry :2PP003: 2P* -96.556844065 Ry :2P 003: 2P -93.875077075 Ry :3S 003: 3S -12.950346108 Ry :3PP003: 3P* -9.079934185 Ry :3P 003: 3P -8.709939067 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446193680 Ry :2S 004: 2S -430.952326587 Ry :2PP004: 2P* -406.070281408 Ry :2P 004: 2P -378.049047980 Ry :3S 004: 3S -90.137082308 Ry :3PP004: 3P* -79.674644949 Ry :3P 004: 3P -74.261174787 Ry :3DD004: 3D* -55.838052867 Ry :3D 004: 3D -54.682755159 Ry :4S 004: 4S -16.849396640 Ry :4PP004: 4P* -13.045892254 Ry :4P 004: 4P -11.908405627 Ry :4DD004: 4D* -5.687105408 Ry :4D 004: 4D -5.494005535 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106540 0.000000 14798.372759 14804.479299 :RTO002: 2 6.102672 0.000000 14798.375454 14804.478126 :RTO003: 3 40.486886 0.000000 34820.809333 34861.296218 :RTO004: 4 272.518992 0.000000 320142.209071 320414.728062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4035909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111103 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97218 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4314622 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8110892 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0564159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001824 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001652 :DIS : CHARGE DISTANCE ( 0.0001824 for atom 3 spin 1) 0.0001321 :BIG check (qbig,qrms,qtot) 0.608D-04 0.101D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62239 DISTAN 0.576D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.202D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Bounds 0.159D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.202 RED 0.153 PRED 0.174 NEXT 0.989 :INFO : DMIXM and Projections 0.101D+00 0.989D+00 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.150D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.674D-03 |PRATT|= 0.530D-03 ANGLE= 21.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4313531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111064 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0564174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96351374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.731 -67.728 0.646 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.646 0.000 -67.728 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.646000000 0.000000000 -67.728000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51341E+00 :EFG001: EFG = 1.02207 *10**21 V / m**2 V20 TOT/SRF= 0.88514 -0.02738 V22 TOT/SRF= -0.26780 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77883 0.00000 0.00000 -0.77883 0.00000 0.00000 0.00000 -0.24324 0.00000 0.00000 -0.24324 0.00000 0.00000 0.00000 1.02207 0.00000 0.00000 1.02207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52403 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51378E+00 :EFG002: EFG = 0.85138 *10**21 V / m**2 V20 TOT/SRF= 0.73731 -0.02811 V22 TOT/SRF= -0.32532 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75101 0.00000 0.00000 -0.75101 0.00000 0.00000 0.00000 -0.10036 0.00000 0.00000 -0.10036 0.00000 0.00000 0.00000 0.85138 0.00000 0.00000 0.85138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.76423 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.45635 *10**21 V / m**2 V20 TOT/SRF= -0.23041 0.00125 V22 TOT/SRF= -0.32313 -0.00621 V22M TOT/SRF= -0.01098 -0.00014 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19011 -0.01098 0.00000 -0.19029 0.00000 0.00000 -0.01098 0.45616 0.00000 0.00000 0.45635 0.00000 0.00000 0.00000 -0.26605 0.00000 0.00000 -0.26605 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.16601 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17440E+00 :EFG004: EFG = -8.82803 *10**21 V / m**2 V20 TOT/SRF= 3.82890 0.02136 V22 TOT/SRF= -6.61741 -0.03666 V22M TOT/SRF= 0.00947 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82803 0.00947 0.00000 -8.82803 0.00000 0.00000 0.00947 4.40679 0.00000 0.00000 4.40680 0.00000 0.00000 0.00000 4.42124 0.00000 0.00000 4.42124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.446 -460.445 1.048 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748542E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434900E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2165655E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2165655E-04 :DEN : DENSITY INTEGRALS = -24452.65971175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35805 -0.35805 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13647 -0.35805 -0.77842 v5,v5c,v5x -1.13647 -0.35805 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842375 -3.3835963 -3.3825920 -3.3819605 -3.3784573 :EIG00006: -3.3779578 -3.3767836 -3.3763009 -3.3736140 -3.3730411 :EIG00011: -3.3724704 -3.3719221 -2.0350486 -2.0349630 -2.0348569 :EIG00016: -2.0348315 -2.0348249 -2.0347439 -2.0346837 -2.0346754 :EIG00021: -2.0346686 -2.0346623 -2.0344442 -2.0344415 -2.0339547 :EIG00026: -2.0339470 -2.0338816 -2.0337452 -2.0336830 -2.0336436 :EIG00031: -2.0335632 -2.0335416 -1.4877694 -1.4782228 -0.4305213 :EIG00036: -0.4299575 -0.4250001 -0.3854502 -0.3797758 -0.3797599 :EIG00041: -0.3407032 -0.2406357 -0.2233102 -0.2033981 0.1555747 :EIG00046: 0.1720263 0.1822028 0.2745559 0.2864735 0.2877778 :EIG00051: 0.2961198 0.2994684 0.3255316 0.3389025 0.3549060 :EIG00056: 0.3551371 0.3705624 0.3713967 0.3836626 0.3881011 :EIG00061: 0.4291923 0.4319108 0.4340529 0.4406152 0.4526856 :EIG00066: 0.4546124 0.4721314 0.4733855 0.4921984 0.4932042 :EIG00071: 0.5143636 0.5360105 0.5456895 0.5888280 0.6943554 :EIG00076: 0.7004468 0.7013705 0.7543507 0.7672520 0.8235182 :EIG00081: 0.8285225 0.8542127 0.8794109 0.9346056 0.9348372 :EIG00086: 0.9375730 0.9409096 0.9522511 0.9730434 0.9809442 :EIG00091: 1.0279524 1.1000970 1.1001949 1.1031987 1.1056780 :EIG00096: 1.1246712 1.1340726 1.1543560 1.1550828 1.1569667 :EIG00101: 1.1603637 1.1626369 1.1626638 1.1748157 1.1784404 :EIG00106: 1.1814196 1.1894715 1.2085699 1.2088140 1.2383615 :EIG00111: 1.2609878 1.2731043 1.3133971 1.3780429 1.3780520 :EIG00116: 1.4455499 1.4469439 1.4826359 1.5009236 1.5064369 :EIG00121: 1.5101503 1.5311989 1.5429039 1.5613739 1.5616778 :EIG00126: 1.5636920 1.6009084 1.6145443 1.6344683 1.6400556 :EIG00131: 1.7242984 1.7314760 1.7610593 1.7965112 1.8695926 :EIG00136: 1.8805700 1.9242535 1.9360007 1.9376506 1.9984895 :EIG00141: 1.9986356 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386957 0.417430 2.00000000 :BAN00061: 61 0.399744 0.432152 2.00000000 :BAN00062: 62 0.414312 0.435275 2.00000000 :BAN00063: 63 0.416262 0.449052 2.00000000 :BAN00064: 64 0.417434 0.454297 2.00000000 :BAN00065: 65 0.425337 0.469555 2.00000000 :BAN00066: 66 0.426810 0.472220 2.00000000 :BAN00067: 67 0.436810 0.479675 2.00000000 :BAN00068: 68 0.437554 0.495836 1.93414176 :BAN00069: 69 0.478063 0.570058 0.06402309 :BAN00070: 70 0.483517 0.574954 0.00183514 :BAN00071: 71 0.508164 0.599077 0.00000000 :BAN00072: 72 0.514347 0.605287 0.00000000 :BAN00073: 73 0.535622 0.632214 0.00000000 :BAN00074: 74 0.545648 0.634536 0.00000000 :BAN00075: 75 0.585250 0.694355 0.00000000 Energy to separate low and high energystates: 0.10557 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48418 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57402 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2769 0.0264 2.1514 2.1558 2.1236 1.1350 1.0525 1.0299 1.0937 0.9658 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2529 0.3686 0.2885 5.2010 0.4267 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.83926 0.32609 0.51316 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.978350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.1261 0.0263 2.1552 2.1501 2.1210 1.4545 1.2952 1.5229 1.4053 1.4482 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3643 0.2901 7.0504 0.3982 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.55376 -0.82031 1.37406 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811630 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5286 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0342 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2858 1.5694 0.2903 0.0574 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15056 2.85131 0.43059 -0.28003 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058606 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2041 0.0241 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7514 -0.3976 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2851 0.1989 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75549 -0.88026 4.35312 4.40238 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.893721517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138217152 Ry :2S 001: 2S -59.078282448 Ry :2PP001: 2P* -50.879550442 Ry :2P 001: 2P -49.964409858 Ry :3S 001: 3S -5.842780881 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137911605 Ry :2S 002: 2S -59.077890550 Ry :2PP002: 2P* -50.879171604 Ry :2P 002: 2P -49.964029852 Ry :3S 002: 3S -5.842245581 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.682 392.682 -0.451 0.000 :1S 003: 1S -858.596798284 Ry :2S 003: 2S -108.076382632 Ry :2PP003: 2P* -96.556880939 Ry :2P 003: 2P -93.875113812 Ry :3S 003: 3S -12.950365015 Ry :3PP003: 3P* -9.079952925 Ry :3P 003: 3P -8.709957460 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446166393 Ry :2S 004: 2S -430.952305317 Ry :2PP004: 2P* -406.070258819 Ry :2P 004: 2P -378.049025837 Ry :3S 004: 3S -90.137072396 Ry :3PP004: 3P* -79.674634478 Ry :3P 004: 3P -74.261164844 Ry :3DD004: 3D* -55.838041415 Ry :3D 004: 3D -54.682743898 Ry :4S 004: 4S -16.849395769 Ry :4PP004: 4P* -13.045891574 Ry :4P 004: 4P -11.908405276 Ry :4DD004: 4D* -5.687105558 Ry :4D 004: 4D -5.494005780 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106574 0.000000 14798.372693 14804.479266 :RTO002: 2 6.102695 0.000000 14798.375464 14804.478160 :RTO003: 3 40.486924 0.000000 34820.809862 34861.296786 :RTO004: 4 272.518929 0.000000 320142.207482 320414.726411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4035452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111103 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97216 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4313531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111064 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0564174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001496 :DIS : CHARGE DISTANCE ( 0.0001496 for atom 4 spin 1) 0.0001100 :BIG check (qbig,qrms,qtot) 0.499D-04 0.830D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62227 DISTAN 0.493D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.170D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Bounds 0.120D+00 0.200D+00 0.180D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 3.211 RED 0.843 PRED 0.989 NEXT 0.554 :INFO : DMIXM and Projections 0.120D+00 0.554D+00 :DIRP : |BROYD|= 0.843D-03 |PRATT|= 0.153D-03 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.531D-03 ANGLE= 14.4 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4311035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96352087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.766 -67.763 0.597 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.597 0.000 -67.763 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.597000000 0.000000000 -67.763000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.01806 *10**21 V / m**2 V20 TOT/SRF= 0.88166 -0.02741 V22 TOT/SRF= -0.26196 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77099 0.00000 0.00000 -0.77099 0.00000 0.00000 0.00000 -0.24706 0.00000 0.00000 -0.24706 0.00000 0.00000 0.00000 1.01806 0.00000 0.00000 1.01806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51464 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.84533 *10**21 V / m**2 V20 TOT/SRF= 0.73208 -0.02820 V22 TOT/SRF= -0.32173 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74439 0.00000 0.00000 -0.74439 0.00000 0.00000 0.00000 -0.10094 0.00000 0.00000 -0.10094 0.00000 0.00000 0.00000 0.84533 0.00000 0.00000 0.84533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.76119 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29478E+00 :EFG003: EFG = 0.46068 *10**21 V / m**2 V20 TOT/SRF= -0.23954 0.00119 V22 TOT/SRF= -0.32196 -0.00617 V22M TOT/SRF= -0.01645 -0.00016 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18366 -0.01645 0.00000 -0.18408 0.00000 0.00000 -0.01645 0.46026 0.00000 0.00000 0.46068 0.00000 0.00000 0.00000 -0.27660 0.00000 0.00000 -0.27660 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0255 0.0000 0.0255 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.5 :ETA003: ASYMM. ETA = 0.20083 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.81636 *10**21 V / m**2 V20 TOT/SRF= 3.82553 0.02137 V22 TOT/SRF= -6.60769 -0.03667 V22M TOT/SRF= 0.00783 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81636 0.00783 0.00000 -8.81636 0.00000 0.00000 0.00783 4.39902 0.00000 0.00000 4.39902 0.00000 0.00000 0.00000 4.41734 0.00000 0.00000 4.41734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0006 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.539 -460.538 0.531 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748348E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433908E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433908E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2167055E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2167055E-04 :DEN : DENSITY INTEGRALS = -24452.64892987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35806 -0.35806 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60410 -0.60410 :VZERO:v0,v0c,v0x -1.13647 -0.35806 -0.77841 v5,v5c,v5x -1.13647 -0.35806 -0.77841 :VZERY:v0,v0c,v0x -1.41391 -0.60410 -0.80981 v5,v5c,v5x -1.41391 -0.60410 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842300 -3.3835982 -3.3826210 -3.3819895 -3.3784483 :EIG00006: -3.3779611 -3.3768155 -3.3763329 -3.3736236 -3.3730509 :EIG00011: -3.3724628 -3.3719143 -2.0351274 -2.0350387 -2.0349357 :EIG00016: -2.0349103 -2.0349037 -2.0348173 -2.0347595 -2.0347489 :EIG00021: -2.0347444 -2.0347381 -2.0345176 -2.0345149 -2.0340297 :EIG00026: -2.0340229 -2.0339590 -2.0338224 -2.0337575 -2.0337206 :EIG00031: -2.0336392 -2.0336164 -1.4877910 -1.4782446 -0.4305410 :EIG00036: -0.4299798 -0.4250143 -0.3854647 -0.3797960 -0.3797830 :EIG00041: -0.3407228 -0.2406560 -0.2233310 -0.2034184 0.1555593 :EIG00046: 0.1720071 0.1821886 0.2745356 0.2864640 0.2877640 :EIG00051: 0.2960980 0.2994576 0.3255154 0.3388850 0.3548949 :EIG00056: 0.3551202 0.3705482 0.3714009 0.3836451 0.3880940 :EIG00061: 0.4291864 0.4318882 0.4340512 0.4405986 0.4526822 :EIG00066: 0.4545975 0.4721116 0.4733699 0.4921921 0.4931896 :EIG00071: 0.5143498 0.5359862 0.5456915 0.5888140 0.6943354 :EIG00076: 0.7004352 0.7013579 0.7543348 0.7672393 0.8235045 :EIG00081: 0.8285097 0.8542029 0.8793955 0.9345901 0.9348218 :EIG00086: 0.9375547 0.9408919 0.9522335 0.9730301 0.9809313 :EIG00091: 1.0279337 1.1000751 1.1001742 1.1031806 1.1056708 :EIG00096: 1.1246504 1.1340531 1.1543323 1.1550630 1.1569457 :EIG00101: 1.1603446 1.1626159 1.1626438 1.1748004 1.1784205 :EIG00106: 1.1813977 1.1894498 1.2085548 1.2087977 1.2383396 :EIG00111: 1.2609697 1.2730878 1.3133778 1.3780207 1.3780318 :EIG00116: 1.4455321 1.4469247 1.4826185 1.5009133 1.5064199 :EIG00121: 1.5101314 1.5311841 1.5428892 1.5613548 1.5616607 :EIG00126: 1.5636774 1.6008954 1.6145280 1.6344558 1.6400335 :EIG00131: 1.7242858 1.7314607 1.7610492 1.7964924 1.8695824 :EIG00136: 1.8805526 1.9242311 1.9359834 1.9376336 1.9984764 :EIG00141: 1.9986248 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417421 2.00000000 :BAN00061: 61 0.399735 0.432146 2.00000000 :BAN00062: 62 0.414292 0.435267 2.00000000 :BAN00063: 63 0.416252 0.449037 2.00000000 :BAN00064: 64 0.417432 0.454282 2.00000000 :BAN00065: 65 0.425327 0.469536 2.00000000 :BAN00066: 66 0.426801 0.472202 2.00000000 :BAN00067: 67 0.436801 0.479661 2.00000000 :BAN00068: 68 0.437551 0.495823 1.93411172 :BAN00069: 69 0.478047 0.570043 0.06404292 :BAN00070: 70 0.483503 0.574941 0.00184537 :BAN00071: 71 0.508155 0.599067 0.00000000 :BAN00072: 72 0.514333 0.605275 0.00000000 :BAN00073: 73 0.535626 0.632200 0.00000000 :BAN00074: 74 0.545623 0.634522 0.00000000 :BAN00075: 75 0.585247 0.694335 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57401 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.137966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2765 0.0264 2.1514 2.1558 2.1236 1.1349 1.0524 1.0298 1.0938 0.9656 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3396 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2528 0.3686 0.2884 5.2007 0.4267 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.84474 0.33649 0.50825 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.978569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.1263 0.0263 2.1552 2.1501 2.1210 1.4545 1.2953 1.5230 1.4053 1.4482 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3643 0.2901 7.0506 0.3981 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.56127 -0.82109 1.38235 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811670 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5287 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2858 1.5694 0.2903 0.0574 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15159 2.85315 0.43053 -0.27894 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058623 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2042 0.0241 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2851 0.1989 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75514 -0.88055 4.35265 4.40249 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.898111500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138186541 Ry :2S 001: 2S -59.078259606 Ry :2PP001: 2P* -50.879526338 Ry :2P 001: 2P -49.964385869 Ry :3S 001: 3S -5.842776182 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137948414 Ry :2S 002: 2S -59.077920590 Ry :2PP002: 2P* -50.879202696 Ry :2P 002: 2P -49.964060861 Ry :3S 002: 3S -5.842268508 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.778 392.778 -0.184 0.000 :1S 003: 1S -858.596966828 Ry :2S 003: 2S -108.076530501 Ry :2PP003: 2P* -96.557033018 Ry :2P 003: 2P -93.875265334 Ry :3S 003: 3S -12.950446073 Ry :3PP003: 3P* -9.080033249 Ry :3P 003: 3P -8.710036384 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446055785 Ry :2S 004: 2S -430.952222710 Ry :2PP004: 2P* -406.070170085 Ry :2P 004: 2P -378.048939178 Ry :3S 004: 3S -90.137042284 Ry :3PP004: 3P* -79.674601783 Ry :3P 004: 3P -74.261134579 Ry :3DD004: 3D* -55.838004200 Ry :3D 004: 3D -54.682707563 Ry :4S 004: 4S -16.849406459 Ry :4PP004: 4P* -13.045903058 Ry :4P 004: 4P -11.908418178 Ry :4DD004: 4D* -5.687120484 Ry :4D 004: 4D -5.494021100 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106556 0.000000 14798.372262 14804.478818 :RTO002: 2 6.102746 0.000000 14798.375643 14804.478389 :RTO003: 3 40.487252 0.000000 34820.811990 34861.299242 :RTO004: 4 272.519508 0.000000 320142.200242 320414.719750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4035435 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0535305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111435 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97223 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4311035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000478 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000601 :DIS : CHARGE DISTANCE ( 0.0002859 for atom 1 spin 1) 0.0001291 :BIG check (qbig,qrms,qtot) 0.953D-04 0.115D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62242 DISTAN 0.288D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.156D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Bounds 0.135D+00 0.200D+00 0.199D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.284 RED 0.891 PRED 0.554 NEXT 0.503 :INFO : DMIXM and Projections 0.135D+00 0.503D+00 :DIRP : |BROYD|= 0.889D-04 |PRATT|= 0.102D-03 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.532D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4310931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524975 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96351271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.761 -67.760 0.347 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.347 0.000 -67.760 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.347000000 0.000000000 -67.760000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51338E+00 :EFG001: EFG = 1.01707 *10**21 V / m**2 V20 TOT/SRF= 0.88081 -0.02741 V22 TOT/SRF= -0.26176 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77030 0.00000 0.00000 -0.77030 0.00000 0.00000 0.00000 -0.24677 0.00000 0.00000 -0.24677 0.00000 0.00000 0.00000 1.01707 0.00000 0.00000 1.01707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51474 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51375E+00 :EFG002: EFG = 0.84564 *10**21 V / m**2 V20 TOT/SRF= 0.73235 -0.02821 V22 TOT/SRF= -0.32144 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74426 0.00000 0.00000 -0.74426 0.00000 0.00000 0.00000 -0.10138 0.00000 0.00000 -0.10138 0.00000 0.00000 0.00000 0.84564 0.00000 0.00000 0.84564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.76022 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29478E+00 :EFG003: EFG = 0.46124 *10**21 V / m**2 V20 TOT/SRF= -0.24064 0.00118 V22 TOT/SRF= -0.32185 -0.00617 V22M TOT/SRF= -0.01708 -0.00016 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18292 -0.01708 0.00000 -0.18337 0.00000 0.00000 -0.01708 0.46079 0.00000 0.00000 0.46124 0.00000 0.00000 0.00000 -0.27787 0.00000 0.00000 -0.27787 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0265 0.0000 0.0265 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.5 :ETA003: ASYMM. ETA = 0.20488 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.81490 *10**21 V / m**2 V20 TOT/SRF= 3.82512 0.02137 V22 TOT/SRF= -6.60646 -0.03668 V22M TOT/SRF= 0.00754 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81489 0.00754 0.00000 -8.81490 0.00000 0.00000 0.00754 4.39802 0.00000 0.00000 4.39803 0.00000 0.00000 0.00000 4.41687 0.00000 0.00000 4.41687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0006 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00214 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.510 -460.510 0.551 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748309E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433822E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2167280E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2167280E-04 :DEN : DENSITY INTEGRALS = -24452.64811528 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35806 -0.35806 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60410 -0.60410 :VZERO:v0,v0c,v0x -1.13647 -0.35806 -0.77841 v5,v5c,v5x -1.13647 -0.35806 -0.77841 :VZERY:v0,v0c,v0x -1.41391 -0.60410 -0.80980 v5,v5c,v5x -1.41391 -0.60410 -0.80980 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842316 -3.3835956 -3.3826245 -3.3819929 -3.3784505 :EIG00006: -3.3779578 -3.3768162 -3.3763335 -3.3736406 -3.3730682 :EIG00011: -3.3724472 -3.3718984 -2.0351331 -2.0350441 -2.0349414 :EIG00016: -2.0349159 -2.0349094 -2.0348224 -2.0347649 -2.0347538 :EIG00021: -2.0347497 -2.0347434 -2.0345227 -2.0345200 -2.0340350 :EIG00026: -2.0340283 -2.0339645 -2.0338279 -2.0337627 -2.0337260 :EIG00031: -2.0336446 -2.0336216 -1.4877948 -1.4782484 -0.4305444 :EIG00036: -0.4299836 -0.4250165 -0.3854672 -0.3797995 -0.3797869 :EIG00041: -0.3407238 -0.2406573 -0.2233322 -0.2034199 0.1555587 :EIG00046: 0.1720055 0.1821884 0.2745345 0.2864633 0.2877633 :EIG00051: 0.2960960 0.2994572 0.3255150 0.3388840 0.3548944 :EIG00056: 0.3551192 0.3705478 0.3714016 0.3836437 0.3880937 :EIG00061: 0.4291857 0.4318866 0.4340512 0.4405977 0.4526816 :EIG00066: 0.4545966 0.4721106 0.4733690 0.4921919 0.4931888 :EIG00071: 0.5143494 0.5359845 0.5456922 0.5888117 0.6943339 :EIG00076: 0.7004339 0.7013569 0.7543338 0.7672382 0.8235028 :EIG00081: 0.8285084 0.8542022 0.8793949 0.9345884 0.9348203 :EIG00086: 0.9375526 0.9408899 0.9522306 0.9730286 0.9809305 :EIG00091: 1.0279308 1.1000713 1.1001707 1.1031775 1.1056704 :EIG00096: 1.1246470 1.1340496 1.1543281 1.1550599 1.1569418 :EIG00101: 1.1603412 1.1626126 1.1626406 1.1747982 1.1784168 :EIG00106: 1.1813936 1.1894459 1.2085538 1.2087968 1.2383362 :EIG00111: 1.2609678 1.2730865 1.3133756 1.3780183 1.3780297 :EIG00116: 1.4455303 1.4469233 1.4826174 1.5009129 1.5064183 :EIG00121: 1.5101302 1.5311830 1.5428881 1.5613524 1.5616586 :EIG00126: 1.5636769 1.6008947 1.6145258 1.6344554 1.6400329 :EIG00131: 1.7242848 1.7314590 1.7610484 1.7964915 1.8695821 :EIG00136: 1.8805517 1.9242286 1.9359823 1.9376322 1.9984757 :EIG00141: 1.9986245 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386945 0.417417 2.00000000 :BAN00061: 61 0.399734 0.432145 2.00000000 :BAN00062: 62 0.414305 0.435266 2.00000000 :BAN00063: 63 0.416251 0.449036 2.00000000 :BAN00064: 64 0.417428 0.454281 2.00000000 :BAN00065: 65 0.425326 0.469535 2.00000000 :BAN00066: 66 0.426801 0.472201 2.00000000 :BAN00067: 67 0.436801 0.479661 2.00000000 :BAN00068: 68 0.437554 0.495822 1.93411444 :BAN00069: 69 0.478045 0.570039 0.06403996 :BAN00070: 70 0.483502 0.574939 0.00184560 :BAN00071: 71 0.508154 0.599066 0.00000000 :BAN00072: 72 0.514333 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632199 0.00000000 :BAN00074: 74 0.545621 0.634521 0.00000000 :BAN00075: 75 0.585247 0.694334 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57401 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2770 0.0264 2.1514 2.1558 2.1236 1.1350 1.0524 1.0299 1.0939 0.9657 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2528 0.3686 0.2884 5.2011 0.4267 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.84497 0.33717 0.50780 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.978200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.1260 0.0263 2.1552 2.1501 2.1210 1.4544 1.2952 1.5230 1.4053 1.4482 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3643 0.2901 7.0503 0.3981 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.56123 -0.82172 1.38295 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811660 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5287 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2858 1.5694 0.2903 0.0574 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15196 2.85194 0.43028 -0.27831 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058620 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2851 0.1989 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75558 -0.88009 4.35279 4.40279 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.898439357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138210955 Ry :2S 001: 2S -59.078284323 Ry :2PP001: 2P* -50.879551108 Ry :2P 001: 2P -49.964410633 Ry :3S 001: 3S -5.842794976 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137924149 Ry :2S 002: 2S -59.077897112 Ry :2PP002: 2P* -50.879179036 Ry :2P 002: 2P -49.964037220 Ry :3S 002: 3S -5.842251270 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.769 392.769 -0.198 0.000 :1S 003: 1S -858.596977364 Ry :2S 003: 2S -108.076539910 Ry :2PP003: 2P* -96.557042648 Ry :2P 003: 2P -93.875274935 Ry :3S 003: 3S -12.950451819 Ry :3PP003: 3P* -9.080038936 Ry :3P 003: 3P -8.710041987 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446044931 Ry :2S 004: 2S -430.952215149 Ry :2PP004: 2P* -406.070161805 Ry :2P 004: 2P -378.048931141 Ry :3S 004: 3S -90.137040857 Ry :3PP004: 3P* -79.674600054 Ry :3P 004: 3P -74.261133133 Ry :3DD004: 3D* -55.838001945 Ry :3D 004: 3D -54.682705410 Ry :4S 004: 4S -16.849409647 Ry :4PP004: 4P* -13.045906325 Ry :4P 004: 4P -11.908421597 Ry :4DD004: 4D* -5.687124097 Ry :4D 004: 4D -5.494024754 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106591 0.000000 14798.372394 14804.478985 :RTO002: 2 6.102685 0.000000 14798.375501 14804.478186 :RTO003: 3 40.487266 0.000000 34820.812113 34861.299379 :RTO004: 4 272.519643 0.000000 320142.199412 320414.719055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4035101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0530879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111431 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97206 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4310931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524975 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001653 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000492 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0001653 for atom 2 spin 1) 0.0000724 :BIG check (qbig,qrms,qtot) 0.551D-04 0.608D-04 0.724D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62252 DISTAN 0.316D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.881D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Bounds 0.227D+00 0.200D+00 0.174D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 3.250 RED 0.594 PRED 0.503 NEXT 0.575 :INFO : DMIXM and Projections 0.174D+00 0.575D+00 :DIRP : |BROYD|= 0.477D-03 |PRATT|= 0.143D-03 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.768D-03 |PRATT|= 0.407D-03 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4313222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532486 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111253 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96350929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.742 -67.741 0.353 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.353 0.000 -67.741 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.353000000 0.000000000 -67.741000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51340E+00 :EFG001: EFG = 1.01263 *10**21 V / m**2 V20 TOT/SRF= 0.87697 -0.02742 V22 TOT/SRF= -0.26350 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76982 0.00000 0.00000 -0.76982 0.00000 0.00000 0.00000 -0.24281 0.00000 0.00000 -0.24281 0.00000 0.00000 0.00000 1.01263 0.00000 0.00000 1.01263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52043 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85096 *10**21 V / m**2 V20 TOT/SRF= 0.73696 -0.02820 V22 TOT/SRF= -0.32105 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74654 0.00000 0.00000 -0.74654 0.00000 0.00000 0.00000 -0.10443 0.00000 0.00000 -0.10443 0.00000 0.00000 0.00000 0.85096 0.00000 0.00000 0.85096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75457 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46238 *10**21 V / m**2 V20 TOT/SRF= -0.24257 0.00117 V22 TOT/SRF= -0.32181 -0.00616 V22M TOT/SRF= -0.01829 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18176 -0.01829 0.00000 -0.18228 0.00000 0.00000 -0.01829 0.46186 0.00000 0.00000 0.46238 0.00000 0.00000 0.00000 -0.28010 0.00000 0.00000 -0.28010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0284 0.0000 0.0284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.6 :ETA003: ASYMM. ETA = 0.21155 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.81236 *10**21 V / m**2 V20 TOT/SRF= 3.82450 0.02137 V22 TOT/SRF= -6.60428 -0.03669 V22M TOT/SRF= 0.00646 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81236 0.00646 0.00000 -8.81236 0.00000 0.00000 0.00646 4.39621 0.00000 0.00000 4.39621 0.00000 0.00000 0.00000 4.41615 0.00000 0.00000 4.41615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.421 -460.421 0.480 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433883E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168090E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168090E-04 :DEN : DENSITY INTEGRALS = -24452.64668041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842397 -3.3836030 -3.3826311 -3.3819996 -3.3784587 :EIG00006: -3.3779653 -3.3768234 -3.3763407 -3.3736462 -3.3730736 :EIG00011: -3.3724682 -3.3719195 -2.0351414 -2.0350519 -2.0349497 :EIG00016: -2.0349243 -2.0349178 -2.0348298 -2.0347727 -2.0347612 :EIG00021: -2.0347575 -2.0347513 -2.0345301 -2.0345274 -2.0340425 :EIG00026: -2.0340360 -2.0339726 -2.0338359 -2.0337702 -2.0337341 :EIG00031: -2.0336525 -2.0336292 -1.4878004 -1.4782541 -0.4305482 :EIG00036: -0.4299885 -0.4250169 -0.3854684 -0.3798038 -0.3797924 :EIG00041: -0.3407199 -0.2406553 -0.2233299 -0.2034184 0.1555630 :EIG00046: 0.1720072 0.1821937 0.2745356 0.2864605 0.2877626 :EIG00051: 0.2960971 0.2994608 0.3255144 0.3388847 0.3548955 :EIG00056: 0.3551199 0.3705485 0.3713979 0.3836389 0.3880906 :EIG00061: 0.4291805 0.4318894 0.4340448 0.4405961 0.4526730 :EIG00066: 0.4545902 0.4721060 0.4733684 0.4921889 0.4931866 :EIG00071: 0.5143452 0.5359788 0.5456877 0.5888124 0.6943347 :EIG00076: 0.7004310 0.7013556 0.7543386 0.7672397 0.8235039 :EIG00081: 0.8285099 0.8542041 0.8793984 0.9345905 0.9348236 :EIG00086: 0.9375539 0.9408907 0.9522289 0.9730303 0.9809328 :EIG00091: 1.0279291 1.1000663 1.1001663 1.1031748 1.1056745 :EIG00096: 1.1246429 1.1340453 1.1543214 1.1550566 1.1569362 :EIG00101: 1.1603369 1.1626090 1.1626373 1.1747981 1.1784115 :EIG00106: 1.1813870 1.1894400 1.2085571 1.2088009 1.2383324 :EIG00111: 1.2609693 1.2730885 1.3133767 1.3780192 1.3780309 :EIG00116: 1.4455315 1.4469263 1.4826225 1.5009175 1.5064215 :EIG00121: 1.5101346 1.5311854 1.5428922 1.5613522 1.5616595 :EIG00126: 1.5636811 1.6008988 1.6145260 1.6344595 1.6400407 :EIG00131: 1.7242886 1.7314606 1.7610512 1.7964980 1.8695890 :EIG00136: 1.8805577 1.9242288 1.9359879 1.9376361 1.9984812 :EIG00141: 1.9986308 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386944 0.417413 2.00000000 :BAN00061: 61 0.399729 0.432138 2.00000000 :BAN00062: 62 0.414293 0.435262 2.00000000 :BAN00063: 63 0.416246 0.449030 2.00000000 :BAN00064: 64 0.417422 0.454275 2.00000000 :BAN00065: 65 0.425320 0.469530 2.00000000 :BAN00066: 66 0.426794 0.472196 2.00000000 :BAN00067: 67 0.436795 0.479656 2.00000000 :BAN00068: 68 0.437546 0.495820 1.93412955 :BAN00069: 69 0.478044 0.570039 0.06402940 :BAN00070: 70 0.483500 0.574937 0.00184105 :BAN00071: 71 0.508152 0.599064 0.00000000 :BAN00072: 72 0.514329 0.605272 0.00000000 :BAN00073: 73 0.535622 0.632197 0.00000000 :BAN00074: 74 0.545616 0.634519 0.00000000 :BAN00075: 75 0.585244 0.694335 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138403 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2770 0.0264 2.1514 2.1558 2.1236 1.1350 1.0525 1.0299 1.0938 0.9658 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2528 0.3686 0.2884 5.2012 0.4267 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.84366 0.33587 0.50779 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.978321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.1261 0.0263 2.1552 2.1501 2.1210 1.4544 1.2952 1.5230 1.4053 1.4482 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3643 0.2901 7.0504 0.3981 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.56053 -0.81936 1.37990 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811655 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5287 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2858 1.5694 0.2903 0.0574 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15205 2.85236 0.43025 -0.27820 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058621 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2041 0.0241 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2765 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2851 0.1989 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75595 -0.88030 4.35283 4.40313 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899083672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138213727 Ry :2S 001: 2S -59.078293664 Ry :2PP001: 2P* -50.879559653 Ry :2P 001: 2P -49.964419244 Ry :3S 001: 3S -5.842801972 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137942757 Ry :2S 002: 2S -59.077917590 Ry :2PP002: 2P* -50.879199422 Ry :2P 002: 2P -49.964057615 Ry :3S 002: 3S -5.842264735 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.741 392.741 -0.175 0.000 :1S 003: 1S -858.596987674 Ry :2S 003: 2S -108.076549056 Ry :2PP003: 2P* -96.557051912 Ry :2P 003: 2P -93.875284183 Ry :3S 003: 3S -12.950460467 Ry :3PP003: 3P* -9.080047471 Ry :3P 003: 3P -8.710050472 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446015528 Ry :2S 004: 2S -430.952194267 Ry :2PP004: 2P* -406.070139084 Ry :2P 004: 2P -378.048909044 Ry :3S 004: 3S -90.137035507 Ry :3PP004: 3P* -79.674593939 Ry :3P 004: 3P -74.261127731 Ry :3DD004: 3D* -55.837994505 Ry :3D 004: 3D -54.682698228 Ry :4S 004: 4S -16.849415712 Ry :4PP004: 4P* -13.045912564 Ry :4P 004: 4P -11.908428185 Ry :4DD004: 4D* -5.687131076 Ry :4D 004: 4D -5.494031820 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106544 0.000000 14798.372430 14804.478974 :RTO002: 2 6.102663 0.000000 14798.375664 14804.478327 :RTO003: 3 40.487425 0.000000 34820.812179 34861.299604 :RTO004: 4 272.520070 0.000000 320142.197330 320414.717400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4032641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111361 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97210 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4313222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532486 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111253 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000154 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000411 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000140 :DIS : CHARGE DISTANCE ( 0.0000723 for atom 1 spin 1) 0.0000368 :BIG check (qbig,qrms,qtot) 0.241D-04 0.301D-04 0.368D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62339 DISTAN 0.141D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.471D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Bounds 0.332D+00 0.200D+00 0.369D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.253 RED 0.524 PRED 0.575 NEXT 0.271 :INFO : DMIXM and Projections 0.200D+00 0.271D+00 :DIRP : |BROYD|= 0.234D-03 |PRATT|= 0.736D-04 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.653D-03 |PRATT|= 0.245D-03 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111376 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96354306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.681 -67.680 0.305 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.305 0.000 -67.680 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.305000000 0.000000000 -67.680000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00882 *10**21 V / m**2 V20 TOT/SRF= 0.87367 -0.02742 V22 TOT/SRF= -0.26464 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76905 0.00000 0.00000 -0.76905 0.00000 0.00000 0.00000 -0.23977 0.00000 0.00000 -0.23977 0.00000 0.00000 0.00000 1.00882 0.00000 0.00000 1.00882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52466 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85377 *10**21 V / m**2 V20 TOT/SRF= 0.73939 -0.02821 V22 TOT/SRF= -0.32141 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74830 0.00000 0.00000 -0.74830 0.00000 0.00000 0.00000 -0.10547 0.00000 0.00000 -0.10547 0.00000 0.00000 0.00000 0.85377 0.00000 0.00000 0.85377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75293 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46362 *10**21 V / m**2 V20 TOT/SRF= -0.24491 0.00116 V22 TOT/SRF= -0.32162 -0.00617 V22M TOT/SRF= -0.01964 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18022 -0.01964 0.00000 -0.18082 0.00000 0.00000 -0.01964 0.46302 0.00000 0.00000 0.46362 0.00000 0.00000 0.00000 -0.28280 0.00000 0.00000 -0.28280 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0305 0.0000 0.0305 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.7 :ETA003: ASYMM. ETA = 0.21996 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80878 *10**21 V / m**2 V20 TOT/SRF= 3.82369 0.02137 V22 TOT/SRF= -6.60117 -0.03669 V22M TOT/SRF= 0.00570 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80878 0.00570 0.00000 -8.80878 0.00000 0.00000 0.00570 4.39357 0.00000 0.00000 4.39357 0.00000 0.00000 0.00000 4.41521 0.00000 0.00000 4.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.397 -460.397 0.557 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433759E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168728E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168728E-04 :DEN : DENSITY INTEGRALS = -24452.65011215 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842334 -3.3835972 -3.3826252 -3.3819937 -3.3784523 :EIG00006: -3.3779595 -3.3768177 -3.3763351 -3.3736392 -3.3730666 :EIG00011: -3.3724667 -3.3719181 -2.0351259 -2.0350358 -2.0349342 :EIG00016: -2.0349088 -2.0349023 -2.0348135 -2.0347567 -2.0347449 :EIG00021: -2.0347415 -2.0347352 -2.0345138 -2.0345111 -2.0340265 :EIG00026: -2.0340201 -2.0339569 -2.0338202 -2.0337540 -2.0337182 :EIG00031: -2.0336364 -2.0336130 -1.4878055 -1.4782592 -0.4305522 :EIG00036: -0.4299928 -0.4250204 -0.3854728 -0.3798080 -0.3797970 :EIG00041: -0.3407191 -0.2406539 -0.2233284 -0.2034178 0.1555630 :EIG00046: 0.1720072 0.1821950 0.2745372 0.2864613 0.2877655 :EIG00051: 0.2960970 0.2994619 0.3255185 0.3388859 0.3548969 :EIG00056: 0.3551212 0.3705508 0.3714019 0.3836416 0.3880918 :EIG00061: 0.4291829 0.4318899 0.4340481 0.4405991 0.4526752 :EIG00066: 0.4545947 0.4721102 0.4733706 0.4921905 0.4931893 :EIG00071: 0.5143511 0.5359823 0.5456933 0.5888101 0.6943357 :EIG00076: 0.7004323 0.7013584 0.7543384 0.7672402 0.8235026 :EIG00081: 0.8285088 0.8542041 0.8793997 0.9345882 0.9348218 :EIG00086: 0.9375523 0.9408895 0.9522261 0.9730291 0.9809330 :EIG00091: 1.0279256 1.1000620 1.1001624 1.1031713 1.1056740 :EIG00096: 1.1246388 1.1340407 1.1543163 1.1550525 1.1569312 :EIG00101: 1.1603323 1.1626045 1.1626330 1.1747959 1.1784062 :EIG00106: 1.1813813 1.1894348 1.2085572 1.2088013 1.2383284 :EIG00111: 1.2609688 1.2730886 1.3133754 1.3780166 1.3780286 :EIG00116: 1.4455310 1.4469259 1.4826224 1.5009183 1.5064199 :EIG00121: 1.5101342 1.5311852 1.5428912 1.5613493 1.5616575 :EIG00126: 1.5636826 1.6008994 1.6145232 1.6344600 1.6400406 :EIG00131: 1.7242878 1.7314593 1.7610508 1.7964971 1.8695882 :EIG00136: 1.8805566 1.9242270 1.9359870 1.9376349 1.9984800 :EIG00141: 1.9986302 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417416 2.00000000 :BAN00061: 61 0.399731 0.432141 2.00000000 :BAN00062: 62 0.414294 0.435264 2.00000000 :BAN00063: 63 0.416249 0.449035 2.00000000 :BAN00064: 64 0.417426 0.454280 2.00000000 :BAN00065: 65 0.425322 0.469534 2.00000000 :BAN00066: 66 0.426797 0.472200 2.00000000 :BAN00067: 67 0.436798 0.479659 2.00000000 :BAN00068: 68 0.437548 0.495823 1.93412797 :BAN00069: 69 0.478047 0.570040 0.06403074 :BAN00070: 70 0.483502 0.574938 0.00184128 :BAN00071: 71 0.508153 0.599066 0.00000000 :BAN00072: 72 0.514335 0.605273 0.00000000 :BAN00073: 73 0.535627 0.632199 0.00000000 :BAN00074: 74 0.545620 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57401 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2769 0.0264 2.1514 2.1558 2.1236 1.1350 1.0524 1.0299 1.0938 0.9658 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2528 0.3686 0.2884 5.2011 0.4267 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.84347 0.33565 0.50782 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.978334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.1261 0.0263 2.1552 2.1501 2.1210 1.4544 1.2952 1.5230 1.4053 1.4482 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3643 0.2901 7.0504 0.3981 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.56044 -0.81881 1.37925 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811654 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5287 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2858 1.5694 0.2903 0.0574 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15215 2.85251 0.43023 -0.27808 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2042 0.0241 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2765 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2851 0.1989 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75583 -0.88039 4.35267 4.40316 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.898275934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138190296 Ry :2S 001: 2S -59.078274546 Ry :2PP001: 2P* -50.879539815 Ry :2P 001: 2P -49.964399472 Ry :3S 001: 3S -5.842793824 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137930723 Ry :2S 002: 2S -59.077908035 Ry :2PP002: 2P* -50.879189490 Ry :2P 002: 2P -49.964047720 Ry :3S 002: 3S -5.842261350 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.744 392.744 -0.235 0.000 :1S 003: 1S -858.596944304 Ry :2S 003: 2S -108.076512434 Ry :2PP003: 2P* -96.557013918 Ry :2P 003: 2P -93.875246367 Ry :3S 003: 3S -12.950443431 Ry :3PP003: 3P* -9.080030554 Ry :3P 003: 3P -8.710033928 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446008031 Ry :2S 004: 2S -430.952189887 Ry :2PP004: 2P* -406.070134051 Ry :2P 004: 2P -378.048904234 Ry :3S 004: 3S -90.137036592 Ry :3PP004: 3P* -79.674594754 Ry :3P 004: 3P -74.261128797 Ry :3DD004: 3D* -55.837994856 Ry :3D 004: 3D -54.682698670 Ry :4S 004: 4S -16.849420742 Ry :4PP004: 4P* -13.045917653 Ry :4P 004: 4P -11.908433394 Ry :4DD004: 4D* -5.687136430 Ry :4D 004: 4D -5.494037205 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106569 0.000000 14798.372180 14804.478749 :RTO002: 2 6.102673 0.000000 14798.375529 14804.478203 :RTO003: 3 40.487315 0.000000 34820.811579 34861.298894 :RTO004: 4 272.520351 0.000000 320142.196591 320414.716942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4033667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532638 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97212 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111376 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000092 :DIS : CHARGE DISTANCE ( 0.0000096 for atom 2 spin 1) 0.0000071 :BIG check (qbig,qrms,qtot) 0.319D-05 0.538D-05 0.709D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62380 DISTAN 0.660D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.817D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Bounds 0.400D+00 0.200D+00 0.144D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 2.987 RED 0.211 PRED 0.271 NEXT 0.694 :INFO : DMIXM and Projections 0.144D+00 0.694D+00 :DIRP : |BROYD|= 0.775D-04 |PRATT|= 0.228D-04 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.371D-04 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532529 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111346 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96353041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.654 -67.653 0.322 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.322 0.000 -67.653 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.322000000 0.000000000 -67.653000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00791 *10**21 V / m**2 V20 TOT/SRF= 0.87288 -0.02742 V22 TOT/SRF= -0.26508 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76904 0.00000 0.00000 -0.76904 0.00000 0.00000 0.00000 -0.23887 0.00000 0.00000 -0.23887 0.00000 0.00000 0.00000 1.00791 0.00000 0.00000 1.00791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52601 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85454 *10**21 V / m**2 V20 TOT/SRF= 0.74005 -0.02820 V22 TOT/SRF= -0.32159 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74885 0.00000 0.00000 -0.74885 0.00000 0.00000 0.00000 -0.10568 0.00000 0.00000 -0.10568 0.00000 0.00000 0.00000 0.85454 0.00000 0.00000 0.85454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75266 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46377 *10**21 V / m**2 V20 TOT/SRF= -0.24514 0.00116 V22 TOT/SRF= -0.32163 -0.00617 V22M TOT/SRF= -0.01977 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18010 -0.01977 0.00000 -0.18071 0.00000 0.00000 -0.01977 0.46317 0.00000 0.00000 0.46377 0.00000 0.00000 0.00000 -0.28307 0.00000 0.00000 -0.28307 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0307 0.0000 0.0307 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22071 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80835 *10**21 V / m**2 V20 TOT/SRF= 3.82363 0.02137 V22 TOT/SRF= -6.60078 -0.03669 V22M TOT/SRF= 0.00551 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80835 0.00551 0.00000 -8.80835 0.00000 0.00000 0.00551 4.39320 0.00000 0.00000 4.39321 0.00000 0.00000 0.00000 4.41515 0.00000 0.00000 4.41515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.389 -460.388 0.573 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754212E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754212E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748037E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433790E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168862E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168862E-04 :DEN : DENSITY INTEGRALS = -24452.65008159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842340 -3.3835975 -3.3826248 -3.3819932 -3.3784530 :EIG00006: -3.3779597 -3.3768172 -3.3763345 -3.3736392 -3.3730666 :EIG00011: -3.3724678 -3.3719192 -2.0351270 -2.0350369 -2.0349352 :EIG00016: -2.0349098 -2.0349033 -2.0348146 -2.0347577 -2.0347460 :EIG00021: -2.0347425 -2.0347362 -2.0345148 -2.0345122 -2.0340275 :EIG00026: -2.0340212 -2.0339580 -2.0338212 -2.0337550 -2.0337192 :EIG00031: -2.0336374 -2.0336140 -1.4878047 -1.4782584 -0.4305513 :EIG00036: -0.4299920 -0.4250197 -0.3854721 -0.3798072 -0.3797961 :EIG00041: -0.3407189 -0.2406539 -0.2233284 -0.2034177 0.1555634 :EIG00046: 0.1720077 0.1821954 0.2745376 0.2864611 0.2877657 :EIG00051: 0.2960975 0.2994622 0.3255189 0.3388861 0.3548970 :EIG00056: 0.3551214 0.3705513 0.3714018 0.3836417 0.3880916 :EIG00061: 0.4291829 0.4318903 0.4340479 0.4405994 0.4526746 :EIG00066: 0.4545949 0.4721103 0.4733709 0.4921904 0.4931896 :EIG00071: 0.5143513 0.5359826 0.5456931 0.5888109 0.6943360 :EIG00076: 0.7004322 0.7013586 0.7543389 0.7672408 0.8235032 :EIG00081: 0.8285094 0.8542045 0.8794003 0.9345889 0.9348227 :EIG00086: 0.9375530 0.9408902 0.9522270 0.9730296 0.9809333 :EIG00091: 1.0279264 1.1000629 1.1001633 1.1031722 1.1056745 :EIG00096: 1.1246397 1.1340416 1.1543172 1.1550533 1.1569322 :EIG00101: 1.1603330 1.1626053 1.1626338 1.1747967 1.1784071 :EIG00106: 1.1813822 1.1894356 1.2085576 1.2088018 1.2383292 :EIG00111: 1.2609694 1.2730889 1.3133761 1.3780174 1.3780294 :EIG00116: 1.4455315 1.4469264 1.4826230 1.5009187 1.5064207 :EIG00121: 1.5101348 1.5311856 1.5428917 1.5613501 1.5616584 :EIG00126: 1.5636831 1.6008998 1.6145239 1.6344603 1.6400414 :EIG00131: 1.7242884 1.7314600 1.7610513 1.7964979 1.8695889 :EIG00136: 1.8805573 1.9242277 1.9359876 1.9376357 1.9984807 :EIG00141: 1.9986309 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417416 2.00000000 :BAN00061: 61 0.399731 0.432141 2.00000000 :BAN00062: 62 0.414294 0.435264 2.00000000 :BAN00063: 63 0.416249 0.449035 2.00000000 :BAN00064: 64 0.417425 0.454280 2.00000000 :BAN00065: 65 0.425322 0.469534 2.00000000 :BAN00066: 66 0.426797 0.472200 2.00000000 :BAN00067: 67 0.436797 0.479659 2.00000000 :BAN00068: 68 0.437548 0.495823 1.93412948 :BAN00069: 69 0.478047 0.570041 0.06402988 :BAN00070: 70 0.483502 0.574938 0.00184064 :BAN00071: 71 0.508153 0.599066 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632199 0.00000000 :BAN00074: 74 0.545620 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57401 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.138335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3975 6.4307 5.2769 0.0264 2.1514 2.1558 2.1236 1.1350 1.0524 1.0299 1.0938 0.9658 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3094 0.2528 0.3686 0.2884 5.2011 0.4267 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.84327 0.33523 0.50804 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.978327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.1261 0.0263 2.1552 2.1501 2.1210 1.4544 1.2952 1.5230 1.4053 1.4482 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3643 0.2901 7.0504 0.3981 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.56019 -0.81866 1.37885 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811655 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5287 0.5278 0.5305 2.0046 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2858 1.5694 0.2903 0.0574 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15215 2.85248 0.43023 -0.27808 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058633 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2042 0.0241 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1903 0.2851 0.1989 0.3433 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.75587 -0.88040 4.35267 4.40320 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999982 :SUM : SUM OF EIGENVALUES = -157.898306241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1968789913 = 26.5448316083 sum_i Sigma_oo(i)*n(i)/2= 83.1160075687 *n/2= 83.4576190816 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.075181035 = 26.52920408 sum_i Sigma_oo(i)*n(i)/2= 82.8785622345 *n/2= 83.388418732 :EORB -1.26035159865 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138191102 Ry :2S 001: 2S -59.078275641 Ry :2PP001: 2P* -50.879540880 Ry :2P 001: 2P -49.964400540 Ry :3S 001: 3S -5.842794478 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137929233 Ry :2S 002: 2S -59.077907081 Ry :2PP002: 2P* -50.879188463 Ry :2P 002: 2P -49.964046700 Ry :3S 002: 3S -5.842261128 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.742 392.742 -0.248 0.000 :1S 003: 1S -858.596945514 Ry :2S 003: 2S -108.076513430 Ry :2PP003: 2P* -96.557014935 Ry :2P 003: 2P -93.875247381 Ry :3S 003: 3S -12.950444544 Ry :3PP003: 3P* -9.080031658 Ry :3P 003: 3P -8.710035032 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446007370 Ry :2S 004: 2S -430.952189235 Ry :2PP004: 2P* -406.070133407 Ry :2P 004: 2P -378.048903588 Ry :3S 004: 3S -90.137035840 Ry :3PP004: 3P* -79.674594005 Ry :3P 004: 3P -74.261128045 Ry :3DD004: 3D* -55.837994118 Ry :3D 004: 3D -54.682697931 Ry :4S 004: 4S -16.849419939 Ry :4PP004: 4P* -13.045916850 Ry :4P 004: 4P -11.908432590 Ry :4DD004: 4D* -5.687135631 Ry :4D 004: 4D -5.494036405 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.106567 0.000000 14798.372189 14804.478756 :RTO002: 2 6.102671 0.000000 14798.375514 14804.478185 :RTO003: 3 40.487344 0.000000 34820.811582 34861.298926 :RTO004: 4 272.520335 0.000000 320142.196597 320414.716932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4033454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532571 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111356 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.97210 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532529 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111346 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000026 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0000087 for atom 4 spin 1) 0.0000049 :BIG check (qbig,qrms,qtot) 0.289D-05 0.382D-05 0.490D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62395 DISTAN 0.384D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.521D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.280D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Bounds 0.233D+00 0.200D+00 0.206D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.802 RED 0.618 PRED 0.694 NEXT 0.484 :INFO : DMIXM and Projections 0.200D+00 0.484D+00 :DIRP : |BROYD|= 0.673D-04 |PRATT|= 0.173D-04 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.979D-04 |PRATT|= 0.311D-04 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111345 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96353902 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.647 -67.646 0.325 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.325 0.000 -67.646 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.325000000 0.000000000 -67.646000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00707 *10**21 V / m**2 V20 TOT/SRF= 0.87215 -0.02742 V22 TOT/SRF= -0.26542 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76895 0.00000 0.00000 -0.76895 0.00000 0.00000 0.00000 -0.23812 0.00000 0.00000 -0.23812 0.00000 0.00000 0.00000 1.00707 0.00000 0.00000 1.00707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52711 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85464 *10**21 V / m**2 V20 TOT/SRF= 0.74014 -0.02820 V22 TOT/SRF= -0.32194 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74926 0.00000 0.00000 -0.74926 0.00000 0.00000 0.00000 -0.10538 0.00000 0.00000 -0.10538 0.00000 0.00000 0.00000 0.85464 0.00000 0.00000 0.85464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75340 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46389 *10**21 V / m**2 V20 TOT/SRF= -0.24530 0.00117 V22 TOT/SRF= -0.32165 -0.00617 V22M TOT/SRF= -0.01985 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18003 -0.01985 0.00000 -0.18064 0.00000 0.00000 -0.01985 0.46328 0.00000 0.00000 0.46389 0.00000 0.00000 0.00000 -0.28324 0.00000 0.00000 -0.28324 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0308 0.0000 0.0308 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22118 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80791 *10**21 V / m**2 V20 TOT/SRF= 3.82363 0.02137 V22 TOT/SRF= -6.60033 -0.03668 V22M TOT/SRF= 0.00533 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80791 0.00533 0.00000 -8.80791 0.00000 0.00000 0.00533 4.39276 0.00000 0.00000 4.39276 0.00000 0.00000 0.00000 4.41515 0.00000 0.00000 4.41515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.387 -460.387 0.606 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754304E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754304E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433834E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433834E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168979E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168979E-04 :DEN : DENSITY INTEGRALS = -24452.65003727 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842339 -3.3835973 -3.3826237 -3.3819922 -3.3784529 :EIG00006: -3.3779595 -3.3768161 -3.3763334 -3.3736380 -3.3730654 :EIG00011: -3.3724667 -3.3719181 -2.0351279 -2.0350379 -2.0349362 :EIG00016: -2.0349108 -2.0349043 -2.0348157 -2.0347587 -2.0347471 :EIG00021: -2.0347435 -2.0347373 -2.0345159 -2.0345133 -2.0340286 :EIG00026: -2.0340222 -2.0339590 -2.0338222 -2.0337561 -2.0337202 :EIG00031: -2.0336385 -2.0336151 -1.4878024 -1.4782561 -0.4305492 :EIG00036: -0.4299898 -0.4250185 -0.3854707 -0.3798050 -0.3797938 :EIG00041: -0.3407191 -0.2406540 -0.2233286 -0.2034177 0.1555633 :EIG00046: 0.1720082 0.1821952 0.2745378 0.2864612 0.2877661 :EIG00051: 0.2960982 0.2994621 0.3255192 0.3388862 0.3548968 :EIG00056: 0.3551216 0.3705517 0.3714022 0.3836425 0.3880918 :EIG00061: 0.4291837 0.4318905 0.4340486 0.4405997 0.4526750 :EIG00066: 0.4545959 0.4721107 0.4733711 0.4921906 0.4931902 :EIG00071: 0.5143519 0.5359835 0.5456935 0.5888122 0.6943363 :EIG00076: 0.7004325 0.7013590 0.7543391 0.7672415 0.8235041 :EIG00081: 0.8285101 0.8542049 0.8794003 0.9345898 0.9348234 :EIG00086: 0.9375539 0.9408912 0.9522287 0.9730303 0.9809335 :EIG00091: 1.0279280 1.1000651 1.1001655 1.1031742 1.1056746 :EIG00096: 1.1246416 1.1340437 1.1543198 1.1550550 1.1569346 :EIG00101: 1.1603349 1.1626072 1.1626356 1.1747979 1.1784094 :EIG00106: 1.1813847 1.1894379 1.2085578 1.2088019 1.2383310 :EIG00111: 1.2609702 1.2730891 1.3133771 1.3780185 1.3780304 :EIG00116: 1.4455320 1.4469268 1.4826233 1.5009186 1.5064214 :EIG00121: 1.5101351 1.5311858 1.5428920 1.5613514 1.5616596 :EIG00126: 1.5636831 1.6008998 1.6145251 1.6344601 1.6400413 :EIG00131: 1.7242888 1.7314610 1.7610516 1.7964981 1.8695889 :EIG00136: 1.8805576 1.9242287 1.9359878 1.9376362 1.9984809 :EIG00141: 1.9986310 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417417 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425323 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436798 0.479660 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412822 :BAN00069: 69 0.478047 0.570041 0.06403132 :BAN00070: 70 0.483503 0.574939 0.00184045 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69633 0.45640 0.23993 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62460 -0.94846 1.57306 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19483 2.77056 0.47547 -0.28064 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058568 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76340 -0.85112 4.38681 4.37659 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902857015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138191828 Ry :2S 001: 2S -59.078275454 Ry :2PP001: 2P* -50.879540817 Ry :2P 001: 2P -49.964400466 Ry :3S 001: 3S -5.842793769 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137926556 Ry :2S 002: 2S -59.077904570 Ry :2PP002: 2P* -50.879185915 Ry :2P 002: 2P -49.964044156 Ry :3S 002: 3S -5.842260080 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.743 392.743 -0.271 0.000 :1S 003: 1S -858.596948451 Ry :2S 003: 2S -108.076515687 Ry :2PP003: 2P* -96.557017311 Ry :2P 003: 2P -93.875249742 Ry :3S 003: 3S -12.950445643 Ry :3PP003: 3P* -9.080032752 Ry :3P 003: 3P -8.710036107 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446011962 Ry :2S 004: 2S -430.952192278 Ry :2PP004: 2P* -406.070136804 Ry :2P 004: 2P -378.048906867 Ry :3S 004: 3S -90.137035813 Ry :3PP004: 3P* -79.674594127 Ry :3P 004: 3P -74.261128029 Ry :3DD004: 3D* -55.837994507 Ry :3D 004: 3D -54.682698268 Ry :4S 004: 4S -16.849417679 Ry :4PP004: 4P* -13.045914558 Ry :4P 004: 4P -11.908430229 Ry :4DD004: 4D* -5.687133201 Ry :4D 004: 4D -5.494033958 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104963 0.000000 14798.372204 14804.477166 :RTO002: 2 6.100973 0.000000 14798.375484 14804.476458 :RTO003: 3 40.485042 0.000000 34820.811621 34861.296663 :RTO004: 4 272.514783 0.000000 320142.196995 320414.711778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568379 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104603 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98415 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111345 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027255 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001558 :DIS : CHARGE DISTANCE ( 0.0031341 for atom 1 spin 1) 0.0014510 :BIG check (qbig,qrms,qtot) 0.104D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62410 DISTAN 0.475D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.283D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Bounds 0.100D+00 0.200D+00 0.142D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.826 RED ****** PRED 0.484 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.705D-02 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.108D-02 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.291D-03 |PRATT|= 0.493D-02 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111368 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563542 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.645 -67.644 0.335 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.335 0.000 -67.644 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.335000000 0.000000000 -67.644000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00955 *10**21 V / m**2 V20 TOT/SRF= 0.87430 -0.02742 V22 TOT/SRF= -0.26444 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76922 0.00000 0.00000 -0.76922 0.00000 0.00000 0.00000 -0.24033 0.00000 0.00000 -0.24033 0.00000 0.00000 0.00000 1.00955 0.00000 0.00000 1.00955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52388 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85297 *10**21 V / m**2 V20 TOT/SRF= 0.73869 -0.02821 V22 TOT/SRF= -0.32147 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74796 0.00000 0.00000 -0.74796 0.00000 0.00000 0.00000 -0.10501 0.00000 0.00000 -0.10501 0.00000 0.00000 0.00000 0.85297 0.00000 0.00000 0.85297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75377 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46333 *10**21 V / m**2 V20 TOT/SRF= -0.24436 0.00117 V22 TOT/SRF= -0.32167 -0.00617 V22M TOT/SRF= -0.01930 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18060 -0.01930 0.00000 -0.18117 0.00000 0.00000 -0.01930 0.46275 0.00000 0.00000 0.46333 0.00000 0.00000 0.00000 -0.28216 0.00000 0.00000 -0.28216 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0300 0.0000 0.0300 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.7 :ETA003: ASYMM. ETA = 0.21795 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80953 *10**21 V / m**2 V20 TOT/SRF= 3.82389 0.02137 V22 TOT/SRF= -6.60180 -0.03669 V22M TOT/SRF= 0.00587 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80952 0.00587 0.00000 -8.80953 0.00000 0.00000 0.00587 4.39408 0.00000 0.00000 4.39408 0.00000 0.00000 0.00000 4.41544 0.00000 0.00000 4.41544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00242 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.401 -460.401 0.557 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748085E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433793E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168577E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168577E-04 :DEN : DENSITY INTEGRALS = -24452.64960733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842330 -3.3835968 -3.3826245 -3.3819930 -3.3784520 :EIG00006: -3.3779591 -3.3768170 -3.3763343 -3.3736384 -3.3730658 :EIG00011: -3.3724647 -3.3719161 -2.0351287 -2.0350388 -2.0349370 :EIG00016: -2.0349116 -2.0349051 -2.0348166 -2.0347597 -2.0347480 :EIG00021: -2.0347445 -2.0347382 -2.0345169 -2.0345142 -2.0340295 :EIG00026: -2.0340231 -2.0339598 -2.0338231 -2.0337570 -2.0337211 :EIG00031: -2.0336394 -2.0336160 -1.4878036 -1.4782573 -0.4305507 :EIG00036: -0.4299912 -0.4250195 -0.3854717 -0.3798065 -0.3797952 :EIG00041: -0.3407196 -0.2406545 -0.2233290 -0.2034181 0.1555628 :EIG00046: 0.1720072 0.1821945 0.2745373 0.2864618 0.2877655 :EIG00051: 0.2960970 0.2994615 0.3255186 0.3388859 0.3548968 :EIG00056: 0.3551212 0.3705509 0.3714021 0.3836423 0.3880924 :EIG00061: 0.4291835 0.4318896 0.4340488 0.4405994 0.4526763 :EIG00066: 0.4545954 0.4721107 0.4733707 0.4921910 0.4931896 :EIG00071: 0.5143513 0.5359831 0.5456933 0.5888106 0.6943356 :EIG00076: 0.7004325 0.7013583 0.7543380 0.7672403 0.8235029 :EIG00081: 0.8285091 0.8542042 0.8793995 0.9345887 0.9348221 :EIG00086: 0.9375526 0.9408899 0.9522270 0.9730293 0.9809330 :EIG00091: 1.0279266 1.1000637 1.1001639 1.1031725 1.1056738 :EIG00096: 1.1246404 1.1340424 1.1543183 1.1550540 1.1569331 :EIG00101: 1.1603339 1.1626060 1.1626344 1.1747965 1.1784081 :EIG00106: 1.1813834 1.1894367 1.2085570 1.2088009 1.2383299 :EIG00111: 1.2609689 1.2730884 1.3133757 1.3780173 1.3780292 :EIG00116: 1.4455311 1.4469259 1.4826221 1.5009178 1.5064201 :EIG00121: 1.5101340 1.5311851 1.5428910 1.5613502 1.5616582 :EIG00126: 1.5636822 1.6008990 1.6145240 1.6344596 1.6400402 :EIG00131: 1.7242877 1.7314597 1.7610507 1.7964969 1.8695878 :EIG00136: 1.8805564 1.9242276 1.9359867 1.9376350 1.9984799 :EIG00141: 1.9986299 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417417 2.00000000 :BAN00061: 61 0.399732 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449035 2.00000000 :BAN00064: 64 0.417426 0.454280 2.00000000 :BAN00065: 65 0.425323 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436798 0.479660 2.00000000 :BAN00068: 68 0.437549 0.495823 1.93412749 :BAN00069: 69 0.478047 0.570040 0.06403099 :BAN00070: 70 0.483503 0.574938 0.00184152 :BAN00071: 71 0.508154 0.599066 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632199 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1037 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69673 0.45709 0.23964 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62501 -0.94870 1.57371 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19483 2.77059 0.47548 -0.28065 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058570 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76337 -0.85108 4.38686 4.37651 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902925273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138193126 Ry :2S 001: 2S -59.078275817 Ry :2PP001: 2P* -50.879541311 Ry :2P 001: 2P -49.964400949 Ry :3S 001: 3S -5.842793362 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137929871 Ry :2S 002: 2S -59.077906687 Ry :2PP002: 2P* -50.879188197 Ry :2P 002: 2P -49.964046421 Ry :3S 002: 3S -5.842260069 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.742 392.742 -0.232 0.000 :1S 003: 1S -858.596952749 Ry :2S 003: 2S -108.076519501 Ry :2PP003: 2P* -96.557021267 Ry :2P 003: 2P -93.875253680 Ry :3S 003: 3S -12.950446556 Ry :3PP003: 3P* -9.080033664 Ry :3P 003: 3P -8.710036967 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446013382 Ry :2S 004: 2S -430.952193501 Ry :2PP004: 2P* -406.070138042 Ry :2P 004: 2P -378.048908098 Ry :3S 004: 3S -90.137037010 Ry :3PP004: 3P* -79.674595329 Ry :3P 004: 3P -74.261129226 Ry :3DD004: 3D* -55.837995704 Ry :3D 004: 3D -54.682699465 Ry :4S 004: 4S -16.849418837 Ry :4PP004: 4P* -13.045915713 Ry :4P 004: 4P -11.908431383 Ry :4DD004: 4D* -5.687134342 Ry :4D 004: 4D -5.494035099 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104958 0.000000 14798.372221 14804.477178 :RTO002: 2 6.100970 0.000000 14798.375527 14804.476497 :RTO003: 3 40.485014 0.000000 34820.811697 34861.296711 :RTO004: 4 272.514792 0.000000 320142.197016 320414.711808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569925 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104603 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98414 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111368 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563542 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006211 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001578 :DIS : CHARGE DISTANCE ( 0.0031258 for atom 1 spin 1) 0.0014488 :BIG check (qbig,qrms,qtot) 0.104D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62369 DISTAN 0.469D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.285D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Bounds 0.100D+00 0.200D+00 0.297D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.851 RED 0.997 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.337D-02 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.108D-02 ANGLE= 140.5 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.493D-02 ANGLE= 105.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111344 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563542 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555331 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.660 -67.659 0.325 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.325 0.000 -67.659 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.325000000 0.000000000 -67.659000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00683 *10**21 V / m**2 V20 TOT/SRF= 0.87194 -0.02742 V22 TOT/SRF= -0.26556 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76897 0.00000 0.00000 -0.76897 0.00000 0.00000 0.00000 -0.23786 0.00000 0.00000 -0.23786 0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 1.00683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52751 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85426 *10**21 V / m**2 V20 TOT/SRF= 0.73981 -0.02820 V22 TOT/SRF= -0.32231 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74944 0.00000 0.00000 -0.74944 0.00000 0.00000 0.00000 -0.10482 0.00000 0.00000 -0.10482 0.00000 0.00000 0.00000 0.85426 0.00000 0.00000 0.85426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75460 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46385 *10**21 V / m**2 V20 TOT/SRF= -0.24521 0.00117 V22 TOT/SRF= -0.32167 -0.00617 V22M TOT/SRF= -0.01980 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18010 -0.01980 0.00000 -0.18071 0.00000 0.00000 -0.01980 0.46325 0.00000 0.00000 0.46385 0.00000 0.00000 0.00000 -0.28315 0.00000 0.00000 -0.28315 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0307 0.0000 0.0307 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22084 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80784 *10**21 V / m**2 V20 TOT/SRF= 3.82373 0.02137 V22 TOT/SRF= -6.60020 -0.03668 V22M TOT/SRF= 0.00524 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80784 0.00524 0.00000 -8.80784 0.00000 0.00000 0.00524 4.39257 0.00000 0.00000 4.39257 0.00000 0.00000 0.00000 4.41527 0.00000 0.00000 4.41527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.394 -460.394 0.635 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433885E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169026E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169026E-04 :DEN : DENSITY INTEGRALS = -24452.64985516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842342 -3.3835976 -3.3826231 -3.3819916 -3.3784532 :EIG00006: -3.3779598 -3.3768155 -3.3763328 -3.3736376 -3.3730650 :EIG00011: -3.3724653 -3.3719167 -2.0351290 -2.0350391 -2.0349373 :EIG00016: -2.0349119 -2.0349053 -2.0348170 -2.0347599 -2.0347484 :EIG00021: -2.0347448 -2.0347385 -2.0345172 -2.0345146 -2.0340299 :EIG00026: -2.0340234 -2.0339601 -2.0338234 -2.0337573 -2.0337214 :EIG00031: -2.0336397 -2.0336164 -1.4877997 -1.4782533 -0.4305467 :EIG00036: -0.4299870 -0.4250170 -0.3854689 -0.3798024 -0.3797910 :EIG00041: -0.3407192 -0.2406540 -0.2233287 -0.2034175 0.1555632 :EIG00046: 0.1720088 0.1821948 0.2745378 0.2864612 0.2877662 :EIG00051: 0.2960990 0.2994620 0.3255190 0.3388862 0.3548966 :EIG00056: 0.3551217 0.3705518 0.3714021 0.3836430 0.3880918 :EIG00061: 0.4291843 0.4318908 0.4340490 0.4405997 0.4526751 :EIG00066: 0.4545965 0.4721107 0.4733712 0.4921906 0.4931906 :EIG00071: 0.5143518 0.5359841 0.5456934 0.5888137 0.6943367 :EIG00076: 0.7004329 0.7013593 0.7543392 0.7672421 0.8235051 :EIG00081: 0.8285109 0.8542052 0.8794002 0.9345908 0.9348242 :EIG00086: 0.9375551 0.9408923 0.9522308 0.9730311 0.9809337 :EIG00091: 1.0279300 1.1000678 1.1001681 1.1031765 1.1056748 :EIG00096: 1.1246441 1.1340464 1.1543229 1.1550572 1.1569376 :EIG00101: 1.1603373 1.1626096 1.1626379 1.1747994 1.1784122 :EIG00106: 1.1813879 1.1894407 1.2085581 1.2088020 1.2383333 :EIG00111: 1.2609711 1.2730895 1.3133783 1.3780198 1.3780316 :EIG00116: 1.4455328 1.4469273 1.4826235 1.5009185 1.5064222 :EIG00121: 1.5101354 1.5311862 1.5428924 1.5613530 1.5616610 :EIG00126: 1.5636830 1.6008998 1.6145265 1.6344598 1.6400411 :EIG00131: 1.7242892 1.7314621 1.7610521 1.7964983 1.8695890 :EIG00136: 1.8805578 1.9242299 1.9359881 1.9376368 1.9984812 :EIG00141: 1.9986310 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417418 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414296 0.435266 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425324 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436799 0.479660 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412619 :BAN00069: 69 0.478047 0.570042 0.06403342 :BAN00070: 70 0.483503 0.574940 0.00184038 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514335 0.605275 0.00000000 :BAN00073: 73 0.535627 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634523 0.00000000 :BAN00075: 75 0.585249 0.694337 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69630 0.45627 0.24003 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942207 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62450 -0.94883 1.57332 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19478 2.77050 0.47548 -0.28070 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058564 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76337 -0.85110 4.38680 4.37657 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902851308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138194040 Ry :2S 001: 2S -59.078276339 Ry :2PP001: 2P* -50.879541885 Ry :2P 001: 2P -49.964401518 Ry :3S 001: 3S -5.842793619 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137925073 Ry :2S 002: 2S -59.077902973 Ry :2PP002: 2P* -50.879184319 Ry :2P 002: 2P -49.964042561 Ry :3S 002: 3S -5.842259394 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.746 392.746 -0.289 0.000 :1S 003: 1S -858.596953034 Ry :2S 003: 2S -108.076519254 Ry :2PP003: 2P* -96.557021072 Ry :2P 003: 2P -93.875253478 Ry :3S 003: 3S -12.950446943 Ry :3PP003: 3P* -9.080034047 Ry :3P 003: 3P -8.710037365 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446017953 Ry :2S 004: 2S -430.952196267 Ry :2PP004: 2P* -406.070141243 Ry :2P 004: 2P -378.048911154 Ry :3S 004: 3S -90.137035922 Ry :3PP004: 3P* -79.674594426 Ry :3P 004: 3P -74.261128151 Ry :3DD004: 3D* -55.837995141 Ry :3D 004: 3D -54.682698838 Ry :4S 004: 4S -16.849414946 Ry :4PP004: 4P* -13.045911782 Ry :4P 004: 4P -11.908427365 Ry :4DD004: 4D* -5.687130241 Ry :4D 004: 4D -5.494030977 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104967 0.000000 14798.372232 14804.477199 :RTO002: 2 6.100980 0.000000 14798.375466 14804.476446 :RTO003: 3 40.485055 0.000000 34820.811691 34861.296746 :RTO004: 4 272.514656 0.000000 320142.197506 320414.712162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104613 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98414 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111344 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563542 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006194 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001615 :DIS : CHARGE DISTANCE ( 0.0031360 for atom 1 spin 1) 0.0014515 :BIG check (qbig,qrms,qtot) 0.105D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62419 DISTAN 0.477D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.287D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Bounds 0.100D+00 0.200D+00 0.415D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.867 RED 1.003 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.241D-02 :DIRP : |BROYD|= 0.436D-04 |PRATT|= 0.110D-02 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.702D-04 |PRATT|= 0.493D-02 ANGLE= 82.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111341 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555800 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.649 -67.648 0.346 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.346 0.000 -67.648 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.346000000 0.000000000 -67.648000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00706 *10**21 V / m**2 V20 TOT/SRF= 0.87214 -0.02742 V22 TOT/SRF= -0.26550 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76903 0.00000 0.00000 -0.76903 0.00000 0.00000 0.00000 -0.23803 0.00000 0.00000 -0.23803 0.00000 0.00000 0.00000 1.00706 0.00000 0.00000 1.00706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52728 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85458 *10**21 V / m**2 V20 TOT/SRF= 0.74009 -0.02820 V22 TOT/SRF= -0.32206 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74935 0.00000 0.00000 -0.74935 0.00000 0.00000 0.00000 -0.10524 0.00000 0.00000 -0.10524 0.00000 0.00000 0.00000 0.85458 0.00000 0.00000 0.85458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75371 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46383 *10**21 V / m**2 V20 TOT/SRF= -0.24518 0.00117 V22 TOT/SRF= -0.32167 -0.00617 V22M TOT/SRF= -0.01978 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18012 -0.01978 0.00000 -0.18073 0.00000 0.00000 -0.01978 0.46323 0.00000 0.00000 0.46383 0.00000 0.00000 0.00000 -0.28311 0.00000 0.00000 -0.28311 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0307 0.0000 0.0307 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22072 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80803 *10**21 V / m**2 V20 TOT/SRF= 3.82369 0.02137 V22 TOT/SRF= -6.60042 -0.03668 V22M TOT/SRF= 0.00534 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80803 0.00534 0.00000 -8.80803 0.00000 0.00000 0.00534 4.39281 0.00000 0.00000 4.39282 0.00000 0.00000 0.00000 4.41521 0.00000 0.00000 4.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.393 -460.393 0.619 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748031E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433851E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433851E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168967E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168967E-04 :DEN : DENSITY INTEGRALS = -24452.65006907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842341 -3.3835974 -3.3826234 -3.3819919 -3.3784532 :EIG00006: -3.3779596 -3.3768157 -3.3763330 -3.3736379 -3.3730653 :EIG00011: -3.3724663 -3.3719177 -2.0351278 -2.0350379 -2.0349361 :EIG00016: -2.0349107 -2.0349042 -2.0348157 -2.0347587 -2.0347471 :EIG00021: -2.0347435 -2.0347372 -2.0345160 -2.0345133 -2.0340286 :EIG00026: -2.0340222 -2.0339589 -2.0338222 -2.0337561 -2.0337202 :EIG00031: -2.0336385 -2.0336151 -1.4878013 -1.4782550 -0.4305483 :EIG00036: -0.4299887 -0.4250180 -0.3854700 -0.3798040 -0.3797927 :EIG00041: -0.3407192 -0.2406540 -0.2233287 -0.2034176 0.1555632 :EIG00046: 0.1720084 0.1821950 0.2745378 0.2864612 0.2877661 :EIG00051: 0.2960985 0.2994620 0.3255191 0.3388862 0.3548967 :EIG00056: 0.3551216 0.3705517 0.3714020 0.3836427 0.3880918 :EIG00061: 0.4291838 0.4318906 0.4340486 0.4405997 0.4526750 :EIG00066: 0.4545961 0.4721108 0.4733711 0.4921905 0.4931903 :EIG00071: 0.5143518 0.5359837 0.5456933 0.5888128 0.6943364 :EIG00076: 0.7004326 0.7013591 0.7543391 0.7672417 0.8235045 :EIG00081: 0.8285104 0.8542049 0.8794003 0.9345902 0.9348237 :EIG00086: 0.9375544 0.9408916 0.9522295 0.9730306 0.9809336 :EIG00091: 1.0279288 1.1000661 1.1001665 1.1031751 1.1056746 :EIG00096: 1.1246426 1.1340447 1.1543210 1.1550559 1.1569357 :EIG00101: 1.1603358 1.1626081 1.1626365 1.1747985 1.1784105 :EIG00106: 1.1813860 1.1894390 1.2085579 1.2088020 1.2383319 :EIG00111: 1.2609705 1.2730892 1.3133775 1.3780190 1.3780308 :EIG00116: 1.4455323 1.4469269 1.4826233 1.5009185 1.5064217 :EIG00121: 1.5101352 1.5311859 1.5428921 1.5613520 1.5616602 :EIG00126: 1.5636830 1.6008997 1.6145256 1.6344599 1.6400412 :EIG00131: 1.7242889 1.7314614 1.7610518 1.7964981 1.8695889 :EIG00136: 1.8805577 1.9242291 1.9359879 1.9376364 1.9984810 :EIG00141: 1.9986310 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417417 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425323 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436798 0.479660 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412778 :BAN00069: 69 0.478047 0.570042 0.06403182 :BAN00070: 70 0.483503 0.574939 0.00184040 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69630 0.45626 0.24004 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62450 -0.94855 1.57306 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19481 2.77052 0.47547 -0.28066 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058566 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76339 -0.85111 4.38681 4.37658 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902837216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138192682 Ry :2S 001: 2S -59.078275923 Ry :2PP001: 2P* -50.879541339 Ry :2P 001: 2P -49.964400983 Ry :3S 001: 3S -5.842793916 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137925493 Ry :2S 002: 2S -59.077903606 Ry :2PP002: 2P* -50.879184928 Ry :2P 002: 2P -49.964043171 Ry :3S 002: 3S -5.842259640 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.745 392.745 -0.279 0.000 :1S 003: 1S -858.596948608 Ry :2S 003: 2S -108.076515744 Ry :2PP003: 2P* -96.557017386 Ry :2P 003: 2P -93.875249815 Ry :3S 003: 3S -12.950445604 Ry :3PP003: 3P* -9.080032717 Ry :3P 003: 3P -8.710036073 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446014102 Ry :2S 004: 2S -430.952193674 Ry :2PP004: 2P* -406.070138366 Ry :2P 004: 2P -378.048908373 Ry :3S 004: 3S -90.137035795 Ry :3PP004: 3P* -79.674594178 Ry :3P 004: 3P -74.261128016 Ry :3DD004: 3D* -55.837994680 Ry :3D 004: 3D -54.682698418 Ry :4S 004: 4S -16.849416622 Ry :4PP004: 4P* -13.045913485 Ry :4P 004: 4P -11.908429124 Ry :4DD004: 4D* -5.687132059 Ry :4D 004: 4D -5.494032809 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104965 0.000000 14798.372212 14804.477177 :RTO002: 2 6.100975 0.000000 14798.375473 14804.476448 :RTO003: 3 40.485046 0.000000 34820.811624 34861.296669 :RTO004: 4 272.514734 0.000000 320142.197183 320414.711917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568320 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104607 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98414 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111341 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006187 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001582 :DIS : CHARGE DISTANCE ( 0.0031381 for atom 1 spin 1) 0.0014508 :BIG check (qbig,qrms,qtot) 0.105D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62410 DISTAN 0.476D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.289D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Bounds 0.100D+00 0.200D+00 0.444D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.886 RED 1.000 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.225D-02 :DIRP : |BROYD|= 0.707D-05 |PRATT|= 0.110D-02 ANGLE= 147.7 DEGREES :DIRB : |BROYD|= 0.126D-04 |PRATT|= 0.493D-02 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111343 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.649 -67.648 0.340 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.340 0.000 -67.648 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.340000000 0.000000000 -67.648000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00705 *10**21 V / m**2 V20 TOT/SRF= 0.87213 -0.02742 V22 TOT/SRF= -0.26547 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76900 0.00000 0.00000 -0.76900 0.00000 0.00000 0.00000 -0.23805 0.00000 0.00000 -0.23805 0.00000 0.00000 0.00000 1.00705 0.00000 0.00000 1.00705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52723 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85454 *10**21 V / m**2 V20 TOT/SRF= 0.74005 -0.02820 V22 TOT/SRF= -0.32206 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74933 0.00000 0.00000 -0.74933 0.00000 0.00000 0.00000 -0.10521 0.00000 0.00000 -0.10521 0.00000 0.00000 0.00000 0.85454 0.00000 0.00000 0.85454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75377 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46385 *10**21 V / m**2 V20 TOT/SRF= -0.24522 0.00117 V22 TOT/SRF= -0.32166 -0.00617 V22M TOT/SRF= -0.01980 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18009 -0.01980 0.00000 -0.18070 0.00000 0.00000 -0.01980 0.46324 0.00000 0.00000 0.46385 0.00000 0.00000 0.00000 -0.28315 0.00000 0.00000 -0.28315 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0308 0.0000 0.0308 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22087 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80797 *10**21 V / m**2 V20 TOT/SRF= 3.82368 0.02137 V22 TOT/SRF= -6.60036 -0.03668 V22M TOT/SRF= 0.00532 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80797 0.00532 0.00000 -8.80797 0.00000 0.00000 0.00532 4.39276 0.00000 0.00000 4.39276 0.00000 0.00000 0.00000 4.41521 0.00000 0.00000 4.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00255 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.391 -460.391 0.617 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748029E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433853E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433853E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168980E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168980E-04 :DEN : DENSITY INTEGRALS = -24452.65002735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842342 -3.3835975 -3.3826235 -3.3819920 -3.3784532 :EIG00006: -3.3779597 -3.3768159 -3.3763332 -3.3736382 -3.3730656 :EIG00011: -3.3724662 -3.3719176 -2.0351279 -2.0350379 -2.0349362 :EIG00016: -2.0349107 -2.0349042 -2.0348157 -2.0347587 -2.0347471 :EIG00021: -2.0347436 -2.0347373 -2.0345160 -2.0345133 -2.0340286 :EIG00026: -2.0340222 -2.0339590 -2.0338222 -2.0337561 -2.0337202 :EIG00031: -2.0336385 -2.0336151 -1.4878014 -1.4782551 -0.4305483 :EIG00036: -0.4299888 -0.4250180 -0.3854700 -0.3798041 -0.3797928 :EIG00041: -0.3407191 -0.2406539 -0.2233286 -0.2034175 0.1555633 :EIG00046: 0.1720084 0.1821951 0.2745378 0.2864612 0.2877661 :EIG00051: 0.2960985 0.2994621 0.3255191 0.3388862 0.3548967 :EIG00056: 0.3551216 0.3705517 0.3714020 0.3836426 0.3880917 :EIG00061: 0.4291838 0.4318906 0.4340486 0.4405997 0.4526749 :EIG00066: 0.4545960 0.4721107 0.4733711 0.4921905 0.4931903 :EIG00071: 0.5143517 0.5359836 0.5456933 0.5888127 0.6943365 :EIG00076: 0.7004326 0.7013591 0.7543392 0.7672417 0.8235045 :EIG00081: 0.8285104 0.8542050 0.8794003 0.9345902 0.9348237 :EIG00086: 0.9375544 0.9408916 0.9522295 0.9730306 0.9809336 :EIG00091: 1.0279288 1.1000660 1.1001664 1.1031750 1.1056747 :EIG00096: 1.1246425 1.1340447 1.1543209 1.1550558 1.1569356 :EIG00101: 1.1603358 1.1626081 1.1626365 1.1747984 1.1784104 :EIG00106: 1.1813859 1.1894389 1.2085579 1.2088020 1.2383318 :EIG00111: 1.2609705 1.2730893 1.3133775 1.3780190 1.3780308 :EIG00116: 1.4455323 1.4469270 1.4826234 1.5009186 1.5064217 :EIG00121: 1.5101352 1.5311860 1.5428922 1.5613520 1.5616601 :EIG00126: 1.5636831 1.6008998 1.6145256 1.6344600 1.6400413 :EIG00131: 1.7242890 1.7314614 1.7610518 1.7964982 1.8695890 :EIG00136: 1.8805577 1.9242291 1.9359880 1.9376364 1.9984810 :EIG00141: 1.9986310 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417417 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425323 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436798 0.479659 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412769 :BAN00069: 69 0.478047 0.570042 0.06403192 :BAN00070: 70 0.483503 0.574939 0.00184040 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69630 0.45632 0.23997 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62453 -0.94858 1.57310 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19481 2.77052 0.47546 -0.28065 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058567 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76340 -0.85110 4.38681 4.37659 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902842120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138193108 Ry :2S 001: 2S -59.078276290 Ry :2PP001: 2P* -50.879541716 Ry :2P 001: 2P -49.964401359 Ry :3S 001: 3S -5.842794109 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137925834 Ry :2S 002: 2S -59.077903849 Ry :2PP002: 2P* -50.879185188 Ry :2P 002: 2P -49.964043430 Ry :3S 002: 3S -5.842259697 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.744 392.744 -0.278 0.000 :1S 003: 1S -858.596949024 Ry :2S 003: 2S -108.076516062 Ry :2PP003: 2P* -96.557017724 Ry :2P 003: 2P -93.875250150 Ry :3S 003: 3S -12.950445657 Ry :3PP003: 3P* -9.080032768 Ry :3P 003: 3P -8.710036119 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446014123 Ry :2S 004: 2S -430.952193722 Ry :2PP004: 2P* -406.070138408 Ry :2P 004: 2P -378.048908417 Ry :3S 004: 3S -90.137035880 Ry :3PP004: 3P* -79.674594262 Ry :3P 004: 3P -74.261128101 Ry :3DD004: 3D* -55.837994760 Ry :3D 004: 3D -54.682698499 Ry :4S 004: 4S -16.849416730 Ry :4PP004: 4P* -13.045913593 Ry :4P 004: 4P -11.908429232 Ry :4DD004: 4D* -5.687132167 Ry :4D 004: 4D -5.494032917 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104965 0.000000 14798.372217 14804.477181 :RTO002: 2 6.100975 0.000000 14798.375477 14804.476452 :RTO003: 3 40.485044 0.000000 34820.811632 34861.296676 :RTO004: 4 272.514738 0.000000 320142.197178 320414.711916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568311 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104602 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98414 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111343 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001579 :DIS : CHARGE DISTANCE ( 0.0031400 for atom 1 spin 1) 0.0014513 :BIG check (qbig,qrms,qtot) 0.105D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62412 DISTAN 0.476D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.286D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Bounds 0.100D+00 0.200D+00 0.504D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.860 RED 1.000 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.198D-02 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.109D-02 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.429D-04 |PRATT|= 0.493D-02 ANGLE= 77.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532538 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111339 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555810 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.648 -67.647 0.339 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.339 0.000 -67.647 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.339000000 0.000000000 -67.647000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00694 *10**21 V / m**2 V20 TOT/SRF= 0.87204 -0.02742 V22 TOT/SRF= -0.26544 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76891 0.00000 0.00000 -0.76891 0.00000 0.00000 0.00000 -0.23804 0.00000 0.00000 -0.23804 0.00000 0.00000 0.00000 1.00694 0.00000 0.00000 1.00694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52721 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85463 *10**21 V / m**2 V20 TOT/SRF= 0.74013 -0.02820 V22 TOT/SRF= -0.32192 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74923 0.00000 0.00000 -0.74923 0.00000 0.00000 0.00000 -0.10540 0.00000 0.00000 -0.10540 0.00000 0.00000 0.00000 0.85463 0.00000 0.00000 0.85463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75335 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46391 *10**21 V / m**2 V20 TOT/SRF= -0.24529 0.00117 V22 TOT/SRF= -0.32168 -0.00617 V22M TOT/SRF= -0.01983 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18006 -0.01983 0.00000 -0.18067 0.00000 0.00000 -0.01983 0.46330 0.00000 0.00000 0.46391 0.00000 0.00000 0.00000 -0.28323 0.00000 0.00000 -0.28323 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0308 0.0000 0.0308 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22108 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80792 *10**21 V / m**2 V20 TOT/SRF= 3.82361 0.02137 V22 TOT/SRF= -6.60035 -0.03668 V22M TOT/SRF= 0.00534 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80792 0.00534 0.00000 -8.80792 0.00000 0.00000 0.00534 4.39279 0.00000 0.00000 4.39279 0.00000 0.00000 0.00000 4.41512 0.00000 0.00000 4.41512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.389 -460.388 0.608 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754299E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754299E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748029E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433830E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433830E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168973E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168973E-04 :DEN : DENSITY INTEGRALS = -24452.64979329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842338 -3.3835971 -3.3826237 -3.3819921 -3.3784529 :EIG00006: -3.3779593 -3.3768160 -3.3763334 -3.3736376 -3.3730650 :EIG00011: -3.3724664 -3.3719178 -2.0351299 -2.0350399 -2.0349382 :EIG00016: -2.0349128 -2.0349063 -2.0348177 -2.0347607 -2.0347491 :EIG00021: -2.0347455 -2.0347393 -2.0345179 -2.0345153 -2.0340306 :EIG00026: -2.0340242 -2.0339610 -2.0338242 -2.0337581 -2.0337222 :EIG00031: -2.0336405 -2.0336171 -1.4878022 -1.4782559 -0.4305490 :EIG00036: -0.4299896 -0.4250185 -0.3854705 -0.3798048 -0.3797936 :EIG00041: -0.3407196 -0.2406546 -0.2233292 -0.2034182 0.1555630 :EIG00046: 0.1720079 0.1821949 0.2745376 0.2864611 0.2877660 :EIG00051: 0.2960979 0.2994618 0.3255191 0.3388859 0.3548966 :EIG00056: 0.3551213 0.3705517 0.3714022 0.3836426 0.3880919 :EIG00061: 0.4291837 0.4318901 0.4340487 0.4405996 0.4526752 :EIG00066: 0.4545960 0.4721107 0.4733710 0.4921906 0.4931902 :EIG00071: 0.5143519 0.5359835 0.5456935 0.5888122 0.6943359 :EIG00076: 0.7004323 0.7013588 0.7543388 0.7672414 0.8235040 :EIG00081: 0.8285101 0.8542048 0.8794001 0.9345897 0.9348233 :EIG00086: 0.9375538 0.9408911 0.9522288 0.9730302 0.9809334 :EIG00091: 1.0279281 1.1000653 1.1001656 1.1031744 1.1056745 :EIG00096: 1.1246418 1.1340439 1.1543200 1.1550552 1.1569349 :EIG00101: 1.1603351 1.1626074 1.1626358 1.1747979 1.1784096 :EIG00106: 1.1813850 1.1894381 1.2085575 1.2088016 1.2383311 :EIG00111: 1.2609700 1.2730888 1.3133769 1.3780184 1.3780303 :EIG00116: 1.4455318 1.4469265 1.4826230 1.5009183 1.5064213 :EIG00121: 1.5101348 1.5311856 1.5428917 1.5613514 1.5616597 :EIG00126: 1.5636828 1.6008995 1.6145251 1.6344597 1.6400410 :EIG00131: 1.7242886 1.7314610 1.7610515 1.7964979 1.8695887 :EIG00136: 1.8805574 1.9242285 1.9359876 1.9376361 1.9984808 :EIG00141: 1.9986308 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417417 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425323 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436798 0.479660 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412832 :BAN00069: 69 0.478047 0.570041 0.06403118 :BAN00070: 70 0.483503 0.574939 0.00184051 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69642 0.45630 0.24011 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62462 -0.94846 1.57308 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811257 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19484 2.77055 0.47547 -0.28063 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058568 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76340 -0.85112 4.38681 4.37659 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999994 :SUM : SUM OF EIGENVALUES = -157.902940828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138191851 Ry :2S 001: 2S -59.078275449 Ry :2PP001: 2P* -50.879540816 Ry :2P 001: 2P -49.964400464 Ry :3S 001: 3S -5.842793694 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137925737 Ry :2S 002: 2S -59.077903867 Ry :2PP002: 2P* -50.879185189 Ry :2P 002: 2P -49.964043433 Ry :3S 002: 3S -5.842259821 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.743 392.743 -0.272 0.000 :1S 003: 1S -858.596952510 Ry :2S 003: 2S -108.076519232 Ry :2PP003: 2P* -96.557020957 Ry :2P 003: 2P -93.875253375 Ry :3S 003: 3S -12.950447753 Ry :3PP003: 3P* -9.080034848 Ry :3P 003: 3P -8.710038174 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446011468 Ry :2S 004: 2S -430.952191796 Ry :2PP004: 2P* -406.070136319 Ry :2P 004: 2P -378.048906383 Ry :3S 004: 3S -90.137035365 Ry :3PP004: 3P* -79.674593677 Ry :3P 004: 3P -74.261127581 Ry :3DD004: 3D* -55.837994053 Ry :3D 004: 3D -54.682697816 Ry :4S 004: 4S -16.849417298 Ry :4PP004: 4P* -13.045914181 Ry :4P 004: 4P -11.908429857 Ry :4DD004: 4D* -5.687132840 Ry :4D 004: 4D -5.494033600 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104961 0.000000 14798.372205 14804.477165 :RTO002: 2 6.100973 0.000000 14798.375474 14804.476448 :RTO003: 3 40.485060 0.000000 34820.811667 34861.296727 :RTO004: 4 272.514767 0.000000 320142.196987 320414.711754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568335 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104625 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98414 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532538 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111339 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001566 :DIS : CHARGE DISTANCE ( 0.0031320 for atom 1 spin 1) 0.0014492 :BIG check (qbig,qrms,qtot) 0.104D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62408 DISTAN 0.475D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.291D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Bounds 0.100D+00 0.200D+00 0.253D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.908 RED 0.999 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.395D-02 :DIRP : |BROYD|= 0.394D-04 |PRATT|= 0.111D-02 ANGLE= 144.3 DEGREES :DIRB : |BROYD|= 0.574D-04 |PRATT|= 0.494D-02 ANGLE= 100.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111315 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.646 -67.645 0.336 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.336 0.000 -67.645 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.336000000 0.000000000 -67.645000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00699 *10**21 V / m**2 V20 TOT/SRF= 0.87208 -0.02742 V22 TOT/SRF= -0.26553 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76902 0.00000 0.00000 -0.76902 0.00000 0.00000 0.00000 -0.23797 0.00000 0.00000 -0.23797 0.00000 0.00000 0.00000 1.00699 0.00000 0.00000 1.00699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52737 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85468 *10**21 V / m**2 V20 TOT/SRF= 0.74017 -0.02820 V22 TOT/SRF= -0.32202 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74936 0.00000 0.00000 -0.74936 0.00000 0.00000 0.00000 -0.10532 0.00000 0.00000 -0.10532 0.00000 0.00000 0.00000 0.85468 0.00000 0.00000 0.85468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75355 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46385 *10**21 V / m**2 V20 TOT/SRF= -0.24517 0.00117 V22 TOT/SRF= -0.32169 -0.00617 V22M TOT/SRF= -0.01978 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18014 -0.01978 0.00000 -0.18075 0.00000 0.00000 -0.01978 0.46324 0.00000 0.00000 0.46385 0.00000 0.00000 0.00000 -0.28310 0.00000 0.00000 -0.28310 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0307 0.0000 0.0307 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22066 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80808 *10**21 V / m**2 V20 TOT/SRF= 3.82368 0.02137 V22 TOT/SRF= -6.60047 -0.03668 V22M TOT/SRF= 0.00531 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80808 0.00531 0.00000 -8.80808 0.00000 0.00000 0.00531 4.39287 0.00000 0.00000 4.39287 0.00000 0.00000 0.00000 4.41521 0.00000 0.00000 4.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.391 -460.390 0.614 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748023E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433861E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168989E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168989E-04 :DEN : DENSITY INTEGRALS = -24452.64973374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842344 -3.3835976 -3.3826236 -3.3819921 -3.3784535 :EIG00006: -3.3779598 -3.3768159 -3.3763333 -3.3736382 -3.3730656 :EIG00011: -3.3724668 -3.3719182 -2.0351301 -2.0350401 -2.0349384 :EIG00016: -2.0349130 -2.0349064 -2.0348179 -2.0347610 -2.0347494 :EIG00021: -2.0347458 -2.0347395 -2.0345182 -2.0345155 -2.0340308 :EIG00026: -2.0340244 -2.0339612 -2.0338244 -2.0337583 -2.0337224 :EIG00031: -2.0336407 -2.0336174 -1.4878015 -1.4782552 -0.4305483 :EIG00036: -0.4299888 -0.4250178 -0.3854698 -0.3798041 -0.3797928 :EIG00041: -0.3407190 -0.2406541 -0.2233287 -0.2034177 0.1555636 :EIG00046: 0.1720085 0.1821954 0.2745380 0.2864612 0.2877662 :EIG00051: 0.2960985 0.2994622 0.3255192 0.3388862 0.3548968 :EIG00056: 0.3551217 0.3705520 0.3714020 0.3836427 0.3880919 :EIG00061: 0.4291838 0.4318907 0.4340485 0.4405998 0.4526748 :EIG00066: 0.4545960 0.4721107 0.4733712 0.4921906 0.4931904 :EIG00071: 0.5143517 0.5359836 0.5456932 0.5888129 0.6943364 :EIG00076: 0.7004325 0.7013590 0.7543394 0.7672419 0.8235047 :EIG00081: 0.8285106 0.8542052 0.8794006 0.9345904 0.9348240 :EIG00086: 0.9375545 0.9408918 0.9522296 0.9730308 0.9809338 :EIG00091: 1.0279289 1.1000660 1.1001664 1.1031751 1.1056750 :EIG00096: 1.1246425 1.1340447 1.1543208 1.1550559 1.1569356 :EIG00101: 1.1603358 1.1626081 1.1626365 1.1747986 1.1784104 :EIG00106: 1.1813858 1.1894389 1.2085581 1.2088022 1.2383319 :EIG00111: 1.2609707 1.2730893 1.3133777 1.3780192 1.3780310 :EIG00116: 1.4455323 1.4469271 1.4826236 1.5009188 1.5064220 :EIG00121: 1.5101354 1.5311861 1.5428924 1.5613522 1.5616604 :EIG00126: 1.5636833 1.6009000 1.6145258 1.6344602 1.6400417 :EIG00131: 1.7242892 1.7314616 1.7610520 1.7964986 1.8695894 :EIG00136: 1.8805581 1.9242292 1.9359883 1.9376368 1.9984814 :EIG00141: 1.9986315 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417417 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425323 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436798 0.479660 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412887 :BAN00069: 69 0.478047 0.570042 0.06403096 :BAN00070: 70 0.483503 0.574939 0.00184017 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585248 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69624 0.45619 0.24005 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62449 -0.94848 1.57297 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811256 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19482 2.77051 0.47547 -0.28065 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058566 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76342 -0.85111 4.38682 4.37660 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902932149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138193157 Ry :2S 001: 2S -59.078276749 Ry :2PP001: 2P* -50.879542126 Ry :2P 001: 2P -49.964401773 Ry :3S 001: 3S -5.842794416 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137925697 Ry :2S 002: 2S -59.077903971 Ry :2PP002: 2P* -50.879185276 Ry :2P 002: 2P -49.964043520 Ry :3S 002: 3S -5.842259832 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.744 392.744 -0.276 0.000 :1S 003: 1S -858.596953647 Ry :2S 003: 2S -108.076520055 Ry :2PP003: 2P* -96.557021835 Ry :2P 003: 2P -93.875254246 Ry :3S 003: 3S -12.950448029 Ry :3PP003: 3P* -9.080035120 Ry :3P 003: 3P -8.710038437 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446012422 Ry :2S 004: 2S -430.952192419 Ry :2PP004: 2P* -406.070137017 Ry :2P 004: 2P -378.048907055 Ry :3S 004: 3S -90.137035333 Ry :3PP004: 3P* -79.674593678 Ry :3P 004: 3P -74.261127551 Ry :3DD004: 3D* -55.837994111 Ry :3D 004: 3D -54.682697862 Ry :4S 004: 4S -16.849416759 Ry :4PP004: 4P* -13.045913631 Ry :4P 004: 4P -11.908429289 Ry :4DD004: 4D* -5.687132246 Ry :4D 004: 4D -5.494033000 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104960 0.000000 14798.372219 14804.477179 :RTO002: 2 6.100972 0.000000 14798.375477 14804.476449 :RTO003: 3 40.485070 0.000000 34820.811686 34861.296756 :RTO004: 4 272.514754 0.000000 320142.197076 320414.711830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104619 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98414 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111315 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001567 :DIS : CHARGE DISTANCE ( 0.0031430 for atom 1 spin 1) 0.0014508 :BIG check (qbig,qrms,qtot) 0.105D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62414 DISTAN 0.476D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.293D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.932 RED 1.001 PRED 0.004 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.635D-03 :DIRP : |BROYD|= 0.278D-04 |PRATT|= 0.112D-02 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.733D-04 |PRATT|= 0.494D-02 ANGLE= 102.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111361 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563511 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.647 -67.646 0.338 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.338 0.000 -67.646 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.338000000 0.000000000 -67.646000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00717 *10**21 V / m**2 V20 TOT/SRF= 0.87223 -0.02742 V22 TOT/SRF= -0.26533 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76891 0.00000 0.00000 -0.76891 0.00000 0.00000 0.00000 -0.23826 0.00000 0.00000 -0.23826 0.00000 0.00000 0.00000 1.00717 0.00000 0.00000 1.00717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52688 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85435 *10**21 V / m**2 V20 TOT/SRF= 0.73989 -0.02821 V22 TOT/SRF= -0.32202 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74919 0.00000 0.00000 -0.74919 0.00000 0.00000 0.00000 -0.10516 0.00000 0.00000 -0.10516 0.00000 0.00000 0.00000 0.85435 0.00000 0.00000 0.85435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75383 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46390 *10**21 V / m**2 V20 TOT/SRF= -0.24535 0.00117 V22 TOT/SRF= -0.32163 -0.00617 V22M TOT/SRF= -0.01989 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17998 -0.01989 0.00000 -0.18059 0.00000 0.00000 -0.01989 0.46328 0.00000 0.00000 0.46390 0.00000 0.00000 0.00000 -0.28330 0.00000 0.00000 -0.28330 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0309 0.0000 0.0309 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22141 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80780 *10**21 V / m**2 V20 TOT/SRF= 3.82365 0.02137 V22 TOT/SRF= -6.60022 -0.03668 V22M TOT/SRF= 0.00531 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80780 0.00531 0.00000 -8.80780 0.00000 0.00000 0.00531 4.39263 0.00000 0.00000 4.39264 0.00000 0.00000 0.00000 4.41517 0.00000 0.00000 4.41517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.388 -460.388 0.608 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748028E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433836E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433836E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168996E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168996E-04 :DEN : DENSITY INTEGRALS = -24452.65006509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842338 -3.3835974 -3.3826239 -3.3819924 -3.3784528 :EIG00006: -3.3779597 -3.3768163 -3.3763337 -3.3736384 -3.3730658 :EIG00011: -3.3724660 -3.3719174 -2.0351272 -2.0350372 -2.0349355 :EIG00016: -2.0349101 -2.0349035 -2.0348150 -2.0347580 -2.0347464 :EIG00021: -2.0347428 -2.0347366 -2.0345152 -2.0345126 -2.0340279 :EIG00026: -2.0340215 -2.0339583 -2.0338215 -2.0337554 -2.0337195 :EIG00031: -2.0336378 -2.0336144 -1.4878023 -1.4782560 -0.4305491 :EIG00036: -0.4299896 -0.4250185 -0.3854706 -0.3798049 -0.3797936 :EIG00041: -0.3407189 -0.2406538 -0.2233284 -0.2034174 0.1555633 :EIG00046: 0.1720083 0.1821951 0.2745377 0.2864612 0.2877661 :EIG00051: 0.2960983 0.2994622 0.3255190 0.3388862 0.3548968 :EIG00056: 0.3551216 0.3705515 0.3714022 0.3836424 0.3880917 :EIG00061: 0.4291838 0.4318906 0.4340486 0.4405995 0.4526749 :EIG00066: 0.4545958 0.4721106 0.4733710 0.4921905 0.4931902 :EIG00071: 0.5143517 0.5359834 0.5456935 0.5888122 0.6943364 :EIG00076: 0.7004327 0.7013591 0.7543391 0.7672414 0.8235041 :EIG00081: 0.8285101 0.8542049 0.8794002 0.9345898 0.9348233 :EIG00086: 0.9375540 0.9408912 0.9522288 0.9730303 0.9809335 :EIG00091: 1.0279281 1.1000653 1.1001656 1.1031743 1.1056746 :EIG00096: 1.1246418 1.1340439 1.1543200 1.1550551 1.1569348 :EIG00101: 1.1603351 1.1626073 1.1626357 1.1747980 1.1784095 :EIG00106: 1.1813849 1.1894381 1.2085579 1.2088019 1.2383312 :EIG00111: 1.2609703 1.2730892 1.3133772 1.3780185 1.3780304 :EIG00116: 1.4455321 1.4469269 1.4826233 1.5009186 1.5064214 :EIG00121: 1.5101351 1.5311859 1.5428920 1.5613514 1.5616596 :EIG00126: 1.5636830 1.6008998 1.6145251 1.6344601 1.6400412 :EIG00131: 1.7242888 1.7314610 1.7610517 1.7964980 1.8695888 :EIG00136: 1.8805575 1.9242288 1.9359878 1.9376361 1.9984808 :EIG00141: 1.9986309 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417417 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425323 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436798 0.479659 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412702 :BAN00069: 69 0.478047 0.570041 0.06403240 :BAN00070: 70 0.483503 0.574939 0.00184058 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514335 0.605274 0.00000000 :BAN00073: 73 0.535627 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585249 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69635 0.45661 0.23975 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62467 -0.94862 1.57329 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19482 2.77056 0.47546 -0.28065 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058568 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76339 -0.85111 4.38681 4.37658 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902828077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138192159 Ry :2S 001: 2S -59.078275447 Ry :2PP001: 2P* -50.879540853 Ry :2P 001: 2P -49.964400498 Ry :3S 001: 3S -5.842793727 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137927133 Ry :2S 002: 2S -59.077904892 Ry :2PP002: 2P* -50.879186273 Ry :2P 002: 2P -49.964044511 Ry :3S 002: 3S -5.842260207 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.744 392.744 -0.273 0.000 :1S 003: 1S -858.596947959 Ry :2S 003: 2S -108.076515138 Ry :2PP003: 2P* -96.557016776 Ry :2P 003: 2P -93.875249206 Ry :3S 003: 3S -12.950444908 Ry :3PP003: 3P* -9.080032021 Ry :3P 003: 3P -8.710035376 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446013419 Ry :2S 004: 2S -430.952193387 Ry :2PP004: 2P* -406.070137992 Ry :2P 004: 2P -378.048908028 Ry :3S 004: 3S -90.137036236 Ry :3PP004: 3P* -79.674594584 Ry :3P 004: 3P -74.261128454 Ry :3DD004: 3D* -55.837995023 Ry :3D 004: 3D -54.682698773 Ry :4S 004: 4S -16.849417577 Ry :4PP004: 4P* -13.045914447 Ry :4P 004: 4P -11.908430101 Ry :4DD004: 4D* -5.687133051 Ry :4D 004: 4D -5.494033805 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104966 0.000000 14798.372206 14804.477172 :RTO002: 2 6.100976 0.000000 14798.375489 14804.476465 :RTO003: 3 40.485028 0.000000 34820.811625 34861.296653 :RTO004: 4 272.514770 0.000000 320142.197088 320414.711858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570041 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104588 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98414 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111361 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563511 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001565 :DIS : CHARGE DISTANCE ( 0.0031336 for atom 1 spin 1) 0.0014524 :BIG check (qbig,qrms,qtot) 0.104D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62412 DISTAN 0.476D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.322D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Bounds 0.100D+00 0.200D+00 0.742D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.218 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.135D-02 :DIRP : |BROYD|= 0.377D-04 |PRATT|= 0.123D-02 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.697D-04 |PRATT|= 0.496D-02 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4312470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111355 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.645 -67.644 0.335 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.335 0.000 -67.644 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.335000000 0.000000000 -67.644000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51339E+00 :EFG001: EFG = 1.00696 *10**21 V / m**2 V20 TOT/SRF= 0.87205 -0.02742 V22 TOT/SRF= -0.26541 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76889 0.00000 0.00000 -0.76889 0.00000 0.00000 0.00000 -0.23807 0.00000 0.00000 -0.23807 0.00000 0.00000 0.00000 1.00696 0.00000 0.00000 1.00696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.52715 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51376E+00 :EFG002: EFG = 0.85473 *10**21 V / m**2 V20 TOT/SRF= 0.74022 -0.02820 V22 TOT/SRF= -0.32184 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74920 0.00000 0.00000 -0.74920 0.00000 0.00000 0.00000 -0.10553 0.00000 0.00000 -0.10553 0.00000 0.00000 0.00000 0.85473 0.00000 0.00000 0.85473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.75307 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29479E+00 :EFG003: EFG = 0.46385 *10**21 V / m**2 V20 TOT/SRF= -0.24524 0.00117 V22 TOT/SRF= -0.32166 -0.00617 V22M TOT/SRF= -0.01980 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18007 -0.01980 0.00000 -0.18068 0.00000 0.00000 -0.01980 0.46324 0.00000 0.00000 0.46385 0.00000 0.00000 0.00000 -0.28317 0.00000 0.00000 -0.28317 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0307 0.0000 0.0307 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.8 :ETA003: ASYMM. ETA = 0.22097 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17438E+00 :EFG004: EFG = -8.80793 *10**21 V / m**2 V20 TOT/SRF= 3.82365 0.02137 V22 TOT/SRF= -6.60034 -0.03668 V22M TOT/SRF= 0.00538 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.80793 0.00538 0.00000 -8.80793 0.00000 0.00000 0.00538 4.39276 0.00000 0.00000 4.39276 0.00000 0.00000 0.00000 4.41517 0.00000 0.00000 4.41517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.373 -460.373 0.596 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748036E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433835E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168932E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168932E-04 :DEN : DENSITY INTEGRALS = -24452.64998097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35807 -0.35807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60411 -0.60411 :VZERO:v0,v0c,v0x -1.13649 -0.35807 -0.77842 v5,v5c,v5x -1.13649 -0.35807 -0.77842 :VZERY:v0,v0c,v0x -1.41392 -0.60411 -0.80981 v5,v5c,v5x -1.41392 -0.60411 -0.80981 :VZERX:v0,v0c,v0x -0.46420 0.19277 -0.65697 v5,v5c,v5x -0.46420 0.19277 -0.65697 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842331 -3.3835964 -3.3826232 -3.3819917 -3.3784522 :EIG00006: -3.3779586 -3.3768155 -3.3763329 -3.3736367 -3.3730641 :EIG00011: -3.3724662 -3.3719176 -2.0351283 -2.0350383 -2.0349365 :EIG00016: -2.0349111 -2.0349046 -2.0348161 -2.0347591 -2.0347475 :EIG00021: -2.0347439 -2.0347376 -2.0345163 -2.0345137 -2.0340290 :EIG00026: -2.0340226 -2.0339593 -2.0338226 -2.0337565 -2.0337206 :EIG00031: -2.0336389 -2.0336155 -1.4878025 -1.4782562 -0.4305495 :EIG00036: -0.4299900 -0.4250188 -0.3854709 -0.3798052 -0.3797940 :EIG00041: -0.3407194 -0.2406545 -0.2233290 -0.2034180 0.1555632 :EIG00046: 0.1720078 0.1821950 0.2745379 0.2864615 0.2877662 :EIG00051: 0.2960977 0.2994618 0.3255197 0.3388861 0.3548968 :EIG00056: 0.3551215 0.3705519 0.3714026 0.3836429 0.3880923 :EIG00061: 0.4291839 0.4318900 0.4340491 0.4406000 0.4526758 :EIG00066: 0.4545964 0.4721113 0.4733712 0.4921909 0.4931905 :EIG00071: 0.5143524 0.5359839 0.5456940 0.5888116 0.6943359 :EIG00076: 0.7004324 0.7013588 0.7543386 0.7672412 0.8235037 :EIG00081: 0.8285098 0.8542047 0.8794002 0.9345895 0.9348230 :EIG00086: 0.9375535 0.9408907 0.9522283 0.9730299 0.9809334 :EIG00091: 1.0279276 1.1000649 1.1001653 1.1031738 1.1056743 :EIG00096: 1.1246415 1.1340436 1.1543197 1.1550550 1.1569345 :EIG00101: 1.1603348 1.1626072 1.1626356 1.1747975 1.1784093 :EIG00106: 1.1813848 1.1894378 1.2085574 1.2088015 1.2383309 :EIG00111: 1.2609696 1.2730887 1.3133766 1.3780183 1.3780302 :EIG00116: 1.4455316 1.4469265 1.4826228 1.5009181 1.5064210 :EIG00121: 1.5101347 1.5311855 1.5428916 1.5613512 1.5616593 :EIG00126: 1.5636829 1.6008993 1.6145248 1.6344598 1.6400411 :EIG00131: 1.7242883 1.7314606 1.7610513 1.7964978 1.8695885 :EIG00136: 1.8805572 1.9242284 1.9359873 1.9376357 1.9984806 :EIG00141: 1.9986306 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.386946 0.417418 2.00000000 :BAN00061: 61 0.399731 0.432142 2.00000000 :BAN00062: 62 0.414295 0.435265 2.00000000 :BAN00063: 63 0.416250 0.449036 2.00000000 :BAN00064: 64 0.417426 0.454281 2.00000000 :BAN00065: 65 0.425324 0.469535 2.00000000 :BAN00066: 66 0.426798 0.472201 2.00000000 :BAN00067: 67 0.436799 0.479660 2.00000000 :BAN00068: 68 0.437549 0.495824 1.93412890 :BAN00069: 69 0.478047 0.570041 0.06403049 :BAN00070: 70 0.483503 0.574939 0.00184060 :BAN00071: 71 0.508154 0.599067 0.00000000 :BAN00072: 72 0.514336 0.605274 0.00000000 :BAN00073: 73 0.535628 0.632200 0.00000000 :BAN00074: 74 0.545621 0.634522 0.00000000 :BAN00075: 75 0.585249 0.694336 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48416 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.175652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3973 6.4306 5.3145 0.0264 2.1515 2.1557 2.1235 1.1390 1.0603 1.0290 1.1036 0.9825 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2983 6.0621 -3.3397 0.0758 -0.2818 0.0062 -0.4994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2883 5.2387 0.4251 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.69652 0.45627 0.24025 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.942206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.0901 0.0263 2.1551 2.1503 2.1208 1.4396 1.2900 1.5163 1.3997 1.4445 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2983 6.0620 -3.3392 0.0757 -0.2819 0.0062 -0.4995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2546 0.3642 0.2893 7.0144 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.62463 -0.94838 1.57302 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811257 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586610.0171 0.0103 0.5287 0.5275 0.5304 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1186 -0.2591 0.0175 -0.3862 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0765 0.2857 1.5691 0.2900 0.0574 0.3934 0.0099 0.4145 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19483 2.77055 0.47547 -0.28064 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058569 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2042 0.0240 1.6553 1.6432 1.6432 0.0442 0.0407 0.0469 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4798 4.7515 -0.3977 0.0053 -0.2756 0.0009 -0.2764 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1989 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76339 -0.85114 4.38681 4.37658 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902852170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138192904 Ry :2S 001: 2S -59.078275740 Ry :2PP001: 2P* -50.879541220 Ry :2P 001: 2P -49.964400859 Ry :3S 001: 3S -5.842793052 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137926498 Ry :2S 002: 2S -59.077904057 Ry :2PP002: 2P* -50.879185463 Ry :2P 002: 2P -49.964043699 Ry :3S 002: 3S -5.842259304 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.734 392.734 -0.265 0.000 :1S 003: 1S -858.596948946 Ry :2S 003: 2S -108.076516181 Ry :2PP003: 2P* -96.557017810 Ry :2P 003: 2P -93.875250240 Ry :3S 003: 3S -12.950446010 Ry :3PP003: 3P* -9.080033122 Ry :3P 003: 3P -8.710036476 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446013290 Ry :2S 004: 2S -430.952193247 Ry :2PP004: 2P* -406.070137851 Ry :2P 004: 2P -378.048907887 Ry :3S 004: 3S -90.137036125 Ry :3PP004: 3P* -79.674594472 Ry :3P 004: 3P -74.261128344 Ry :3DD004: 3D* -55.837994908 Ry :3D 004: 3D -54.682698659 Ry :4S 004: 4S -16.849417537 Ry :4PP004: 4P* -13.045914411 Ry :4P 004: 4P -11.908430070 Ry :4DD004: 4D* -5.687133035 Ry :4D 004: 4D -5.494033790 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.104957 0.000000 14798.372226 14804.477183 :RTO002: 2 6.100972 0.000000 14798.375489 14804.476461 :RTO003: 3 40.485042 0.000000 34820.811623 34861.296666 :RTO004: 4 272.514763 0.000000 320142.197081 320414.711844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8104627 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0561429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98415 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4312470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0532555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111355 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001570 :DIS : CHARGE DISTANCE ( 0.0031255 for atom 1 spin 1) 0.0014473 :BIG check (qbig,qrms,qtot) 0.104D-02 0.134D-02 0.145D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.62405 DISTAN 0.474D-02 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.193D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.355D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Bounds 0.100D+00 0.200D+00 0.357D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.550 RED 0.997 PRED 0.001 NEXT 0.280 :INFO : DMIXM and Projections 0.100D+00 0.280D+00 :DIRP : |BROYD|= 0.136D-01 |PRATT|= 0.135D-02 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.230D-01 |PRATT|= 0.500D-02 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4274118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0539520 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8110725 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95555332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.640 -67.639 0.331 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.331 0.000 -67.639 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.331000000 0.000000000 -67.639000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51356E+00 :EFG001: EFG = 0.93991 *10**21 V / m**2 V20 TOT/SRF= 0.81399 -0.02766 V22 TOT/SRF= -0.28499 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75494 0.00000 0.00000 -0.75494 0.00000 0.00000 0.00000 -0.18497 0.00000 0.00000 -0.18497 0.00000 0.00000 0.00000 0.93991 0.00000 0.00000 0.93991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60641 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51371E+00 :EFG002: EFG = 0.96036 *10**21 V / m**2 V20 TOT/SRF= 0.83170 -0.02737 V22 TOT/SRF= -0.26133 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74151 0.00000 0.00000 -0.74151 0.00000 0.00000 0.00000 -0.21885 0.00000 0.00000 -0.21885 0.00000 0.00000 0.00000 0.96036 0.00000 0.00000 0.96036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.54424 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29451E+00 :EFG003: EFG = 0.45497 *10**21 V / m**2 V20 TOT/SRF= -0.21321 0.00125 V22 TOT/SRF= -0.33175 -0.00617 V22M TOT/SRF= 0.00890 -0.00019 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20865 0.00890 0.00000 -0.20877 0.00000 0.00000 0.00890 0.45485 0.00000 0.00000 0.45497 0.00000 0.00000 0.00000 -0.24619 0.00000 0.00000 -0.24619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0134 0.0000 -0.0134 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.08226 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17416E+00 :EFG004: EFG = -8.84285 *10**21 V / m**2 V20 TOT/SRF= 3.82382 0.02139 V22 TOT/SRF= -6.63512 -0.03681 V22M TOT/SRF= 0.02403 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84280 0.02403 0.00000 -8.84285 0.00000 0.00000 0.02403 4.42744 0.00000 0.00000 4.42748 0.00000 0.00000 0.00000 4.41537 0.00000 0.00000 4.41537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0018 0.0000 -0.0018 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.859 -455.851 -2.735 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751048E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433598E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433598E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2149631E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2149631E-04 :DEN : DENSITY INTEGRALS = -24452.62257997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35749 -0.35749 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60397 -0.60397 :VZERO:v0,v0c,v0x -1.13580 -0.35749 -0.77830 v5,v5c,v5x -1.13580 -0.35749 -0.77830 :VZERY:v0,v0c,v0x -1.41368 -0.60397 -0.80970 v5,v5c,v5x -1.41368 -0.60397 -0.80970 :VZERX:v0,v0c,v0x -0.46409 0.19283 -0.65692 v5,v5c,v5x -0.46409 0.19283 -0.65692 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840787 -3.3831640 -3.3824003 -3.3817689 -3.3783227 :EIG00006: -3.3774995 -3.3765792 -3.3760963 -3.3731360 -3.3725547 :EIG00011: -3.3724306 -3.3718905 -2.0354149 -2.0353287 -2.0352233 :EIG00016: -2.0351978 -2.0351913 -2.0351132 -2.0350509 -2.0350432 :EIG00021: -2.0350344 -2.0350281 -2.0348134 -2.0348108 -2.0343244 :EIG00026: -2.0343162 -2.0342500 -2.0341138 -2.0340504 -2.0340098 :EIG00031: -2.0339299 -2.0339088 -1.4879448 -1.4783961 -0.4307318 :EIG00036: -0.4301777 -0.4251824 -0.3856139 -0.3799767 -0.3799713 :EIG00041: -0.3408665 -0.2408541 -0.2235094 -0.2035874 0.1555254 :EIG00046: 0.1718722 0.1821749 0.2745911 0.2865830 0.2878224 :EIG00051: 0.2958975 0.2993359 0.3257313 0.3388742 0.3548969 :EIG00056: 0.3551054 0.3706724 0.3715557 0.3837954 0.3883106 :EIG00061: 0.4292402 0.4317220 0.4341977 0.4407356 0.4529779 :EIG00066: 0.4548030 0.4723541 0.4734325 0.4923414 0.4932906 :EIG00071: 0.5145948 0.5361630 0.5458745 0.5885602 0.6941903 :EIG00076: 0.7003734 0.7012579 0.7541812 0.7671595 0.8233414 :EIG00081: 0.8284057 0.8541560 0.8794107 0.9344597 0.9346868 :EIG00086: 0.9373555 0.9407104 0.9519893 0.9728674 0.9808992 :EIG00091: 1.0277088 1.0998916 1.0999889 1.1029682 1.1055591 :EIG00096: 1.1245037 1.1338781 1.1541553 1.1549680 1.1567818 :EIG00101: 1.1601789 1.1624860 1.1625141 1.1746025 1.1782738 :EIG00106: 1.1812454 1.1892905 1.2084181 1.2086546 1.2381802 :EIG00111: 1.2607374 1.2729269 1.3131731 1.3779179 1.3779305 :EIG00116: 1.4453466 1.4468155 1.4824699 1.5007643 1.5062863 :EIG00121: 1.5100093 1.5310545 1.5427446 1.5612222 1.5615157 :EIG00126: 1.5636291 1.6007458 1.6143822 1.6343701 1.6400070 :EIG00131: 1.7241134 1.7313055 1.7609061 1.7964142 1.8694728 :EIG00136: 1.8804649 1.9240709 1.9358213 1.9374857 1.9983925 :EIG00141: 1.9985374 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387134 0.417540 2.00000000 :BAN00061: 61 0.399894 0.432326 2.00000000 :BAN00062: 62 0.414293 0.435318 2.00000000 :BAN00063: 63 0.416474 0.449231 2.00000000 :BAN00064: 64 0.417671 0.454488 2.00000000 :BAN00065: 65 0.425495 0.469746 2.00000000 :BAN00066: 66 0.426968 0.472397 2.00000000 :BAN00067: 67 0.436951 0.479890 2.00000000 :BAN00068: 68 0.437596 0.495881 1.93467868 :BAN00069: 69 0.478122 0.570030 0.06346076 :BAN00070: 70 0.483593 0.574858 0.00186056 :BAN00071: 71 0.508267 0.599000 0.00000000 :BAN00072: 72 0.514578 0.605191 0.00000000 :BAN00073: 73 0.535809 0.632175 0.00000000 :BAN00074: 74 0.545800 0.634503 0.00000000 :BAN00075: 75 0.585303 0.694190 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3099 0.0264 2.1515 2.1556 2.1234 1.1373 1.0607 1.0298 1.1016 0.9805 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2342 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.75855 0.35739 0.40116 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0882 0.0263 2.1550 2.1503 2.1209 1.4399 1.2891 1.5155 1.3997 1.4440 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0125 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.62455 -0.87693 1.50148 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812409 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587610.0171 0.0103 0.5291 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3867 9.9597 -2.0346 0.0004 -1.5517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5701 0.2900 0.0575 0.3936 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19812 2.76749 0.47493 -0.27681 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059051 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9417 0.2046 0.0241 1.6553 1.6432 1.6432 0.0442 0.0408 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7514 -0.3978 0.0053 -0.2758 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1993 0.3434 0.0232 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76270 -0.85951 4.38744 4.37527 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.908403958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138354454 Ry :2S 001: 2S -59.078306523 Ry :2PP001: 2P* -50.879593713 Ry :2P 001: 2P -49.964451414 Ry :3S 001: 3S -5.842547330 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137765738 Ry :2S 002: 2S -59.077664995 Ry :2PP002: 2P* -50.878956834 Ry :2P 002: 2P -49.963814122 Ry :3S 002: 3S -5.841972506 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.867 389.863 1.892 0.000 :1S 003: 1S -858.597214931 Ry :2S 003: 2S -108.076799346 Ry :2PP003: 2P* -96.557298195 Ry :2P 003: 2P -93.875530983 Ry :3S 003: 3S -12.950739320 Ry :3PP003: 3P* -9.080326123 Ry :3P 003: 3P -8.710329341 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446034147 Ry :2S 004: 2S -430.952217520 Ry :2PP004: 2P* -406.070160352 Ry :2P 004: 2P -378.048930918 Ry :3S 004: 3S -90.137081761 Ry :3PP004: 3P* -79.674639118 Ry :3P 004: 3P -74.261174022 Ry :3DD004: 3D* -55.838037358 Ry :3D 004: 3D -54.682741490 Ry :4S 004: 4S -16.849490277 Ry :4PP004: 4P* -13.045988399 Ry :4P 004: 4P -11.908505729 Ry :4DD004: 4D* -5.687212578 Ry :4D 004: 4D -5.494113946 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102166 0.000000 14798.377711 14804.479877 :RTO002: 2 6.099588 0.000000 14798.376052 14804.475641 :RTO003: 3 40.488339 0.000000 34820.811234 34861.299573 :RTO004: 4 272.515426 0.000000 320142.193577 320414.709003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4101630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0538463 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98489 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4274118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0539520 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8110725 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005230 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002382 :DIS : CHARGE DISTANCE ( 0.0005230 for atom 3 spin 1) 0.0003997 :BIG check (qbig,qrms,qtot) 0.174D-03 0.294D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60552 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.470D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.351D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.506 RED 0.248 PRED 0.280 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.364D-03 |PRATT|= 0.399D-03 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.124D-02 ANGLE= 5.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4271807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0539436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111273 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95393715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.993 -65.988 -0.843 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.843 0.000 -65.988 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.843000000 0.000000000 -65.988000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51357E+00 :EFG001: EFG = 0.93543 *10**21 V / m**2 V20 TOT/SRF= 0.81010 -0.02766 V22 TOT/SRF= -0.28489 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75260 0.00000 0.00000 -0.75260 0.00000 0.00000 0.00000 -0.18282 0.00000 0.00000 -0.18282 0.00000 0.00000 0.00000 0.93543 0.00000 0.00000 0.93543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60912 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51371E+00 :EFG002: EFG = 0.95654 *10**21 V / m**2 V20 TOT/SRF= 0.82839 -0.02737 V22 TOT/SRF= -0.26113 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73940 0.00000 0.00000 -0.73940 0.00000 0.00000 0.00000 -0.21714 0.00000 0.00000 -0.21714 0.00000 0.00000 0.00000 0.95654 0.00000 0.00000 0.95654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.54599 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29452E+00 :EFG003: EFG = 0.45754 *10**21 V / m**2 V20 TOT/SRF= -0.21329 0.00126 V22 TOT/SRF= -0.33427 -0.00617 V22M TOT/SRF= 0.00916 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21113 0.00916 0.00000 -0.21126 0.00000 0.00000 0.00916 0.45741 0.00000 0.00000 0.45754 0.00000 0.00000 0.00000 -0.24628 0.00000 0.00000 -0.24628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0137 0.0000 -0.0137 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.07656 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17414E+00 :EFG004: EFG = -8.84130 *10**21 V / m**2 V20 TOT/SRF= 3.82301 0.02138 V22 TOT/SRF= -6.63405 -0.03680 V22M TOT/SRF= 0.02144 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84126 0.02144 0.00000 -8.84130 0.00000 0.00000 0.02144 4.42683 0.00000 0.00000 4.42687 0.00000 0.00000 0.00000 4.41443 0.00000 0.00000 4.41443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0016 0.0000 -0.0016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.182 -456.176 -2.189 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751158E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751158E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433876E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3433876E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2150291E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2150291E-04 :DEN : DENSITY INTEGRALS = -24452.62315748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35750 -0.35750 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60397 -0.60397 :VZERO:v0,v0c,v0x -1.13580 -0.35750 -0.77830 v5,v5c,v5x -1.13580 -0.35750 -0.77830 :VZERY:v0,v0c,v0x -1.41367 -0.60397 -0.80970 v5,v5c,v5x -1.41367 -0.60397 -0.80970 :VZERX:v0,v0c,v0x -0.46409 0.19283 -0.65692 v5,v5c,v5x -0.46409 0.19283 -0.65692 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840632 -3.3831868 -3.3824074 -3.3817759 -3.3783048 :EIG00006: -3.3775248 -3.3765927 -3.3761099 -3.3731184 -3.3725362 :EIG00011: -3.3724403 -3.3719010 -2.0353785 -2.0352926 -2.0351869 :EIG00016: -2.0351615 -2.0351550 -2.0350777 -2.0350148 -2.0350078 :EIG00021: -2.0349983 -2.0349920 -2.0347779 -2.0347753 -2.0342886 :EIG00026: -2.0342803 -2.0342139 -2.0340778 -2.0340145 -2.0339735 :EIG00031: -2.0338937 -2.0338729 -1.4879703 -1.4784219 -0.4307524 :EIG00036: -0.4301990 -0.4252010 -0.3856382 -0.3799986 -0.3799937 :EIG00041: -0.3408569 -0.2408414 -0.2234964 -0.2035804 0.1555286 :EIG00046: 0.1718762 0.1821757 0.2745887 0.2865896 0.2878240 :EIG00051: 0.2959029 0.2993375 0.3257262 0.3388756 0.3549029 :EIG00056: 0.3551109 0.3706699 0.3715539 0.3837921 0.3883136 :EIG00061: 0.4292388 0.4317305 0.4341958 0.4407281 0.4529834 :EIG00066: 0.4548014 0.4723446 0.4734282 0.4923445 0.4932902 :EIG00071: 0.5145881 0.5361578 0.5458718 0.5885483 0.6941963 :EIG00076: 0.7003809 0.7012621 0.7541804 0.7671535 0.8233319 :EIG00081: 0.8283969 0.8541528 0.8794063 0.9344491 0.9346752 :EIG00086: 0.9373490 0.9407039 0.9519753 0.9728581 0.9808984 :EIG00091: 1.0276932 1.0998710 1.0999681 1.1029494 1.1055572 :EIG00096: 1.1244813 1.1338535 1.1541290 1.1549468 1.1567547 :EIG00101: 1.1601545 1.1624625 1.1624905 1.1745902 1.1782444 :EIG00106: 1.1812148 1.1892634 1.2084202 1.2086554 1.2381616 :EIG00111: 1.2607387 1.2729295 1.3131701 1.3779070 1.3779196 :EIG00116: 1.4453440 1.4468137 1.4824697 1.5007682 1.5062766 :EIG00121: 1.5100109 1.5310540 1.5427412 1.5612110 1.5615035 :EIG00126: 1.5636297 1.6007489 1.6143676 1.6343750 1.6400069 :EIG00131: 1.7241078 1.7312954 1.7609016 1.7964135 1.8694680 :EIG00136: 1.8804619 1.9240639 1.9358195 1.9374819 1.9983870 :EIG00141: 1.9985312 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387135 0.417541 2.00000000 :BAN00061: 61 0.399898 0.432325 2.00000000 :BAN00062: 62 0.414269 0.435318 2.00000000 :BAN00063: 63 0.416471 0.449228 2.00000000 :BAN00064: 64 0.417660 0.454486 2.00000000 :BAN00065: 65 0.425493 0.469744 2.00000000 :BAN00066: 66 0.426966 0.472395 2.00000000 :BAN00067: 67 0.436953 0.479889 2.00000000 :BAN00068: 68 0.437590 0.495878 1.93465608 :BAN00069: 69 0.478117 0.570029 0.06347986 :BAN00070: 70 0.483591 0.574855 0.00186406 :BAN00071: 71 0.508269 0.599000 0.00000000 :BAN00072: 72 0.514571 0.605192 0.00000000 :BAN00073: 73 0.535806 0.632177 0.00000000 :BAN00074: 74 0.545796 0.634505 0.00000000 :BAN00075: 75 0.585302 0.694196 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57401 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3093 0.0264 2.1515 2.1556 2.1234 1.1372 1.0606 1.0297 1.1015 0.9803 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2336 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.76062 0.35637 0.40425 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0887 0.0263 2.1551 2.1503 2.1209 1.4400 1.2892 1.5157 1.3999 1.4441 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0131 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.62849 -0.87618 1.50467 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587610.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3867 9.9597 -2.0346 0.0004 -1.5517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5701 0.2900 0.0575 0.3936 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19709 2.76899 0.47500 -0.27791 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059104 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2046 0.0241 1.6553 1.6432 1.6432 0.0442 0.0408 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7514 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1993 0.3434 0.0232 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76192 -0.85988 4.38699 4.37493 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907297212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138292533 Ry :2S 001: 2S -59.078257629 Ry :2PP001: 2P* -50.879542765 Ry :2P 001: 2P -49.964400648 Ry :3S 001: 3S -5.842521685 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137818048 Ry :2S 002: 2S -59.077714474 Ry :2PP002: 2P* -50.879006961 Ry :2P 002: 2P -49.963864193 Ry :3S 002: 3S -5.842005264 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.083 390.080 1.539 0.000 :1S 003: 1S -858.597169052 Ry :2S 003: 2S -108.076754889 Ry :2PP003: 2P* -96.557253444 Ry :2P 003: 2P -93.875486271 Ry :3S 003: 3S -12.950701885 Ry :3PP003: 3P* -9.080288892 Ry :3P 003: 3P -8.710292320 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446079516 Ry :2S 004: 2S -430.952261125 Ry :2PP004: 2P* -406.070204386 Ry :2P 004: 2P -378.048974810 Ry :3S 004: 3S -90.137121512 Ry :3PP004: 3P* -79.674679061 Ry :3P 004: 3P -74.261213768 Ry :3DD004: 3D* -55.838077639 Ry :3D 004: 3D -54.682781703 Ry :4S 004: 4S -16.849525019 Ry :4PP004: 4P* -13.046022919 Ry :4P 004: 4P -11.908539953 Ry :4DD004: 4D* -5.687246138 Ry :4D 004: 4D -5.494147403 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102164 0.000000 14798.377166 14804.479330 :RTO002: 2 6.099652 0.000000 14798.376444 14804.476096 :RTO003: 3 40.487752 0.000000 34820.810985 34861.298737 :RTO004: 4 272.516553 0.000000 320142.194299 320414.710852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4102728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115519 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98513 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4271807 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0539436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111273 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004255 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004241 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001861 :DIS : CHARGE DISTANCE ( 0.0004918 for atom 1 spin 1) 0.0003903 :BIG check (qbig,qrms,qtot) 0.164D-03 0.286D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60549 DISTAN 0.123D-02 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.446D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.348D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Bounds 0.107D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.482 RED 0.940 PRED 0.999 NEXT 0.961 :INFO : DMIXM and Projections 0.104D+00 0.961D+00 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.357D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.121D-02 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4269866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0539910 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111575 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95395118 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.099 -66.096 -0.650 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.650 0.000 -66.096 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.650000000 0.000000000 -66.096000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.93174 *10**21 V / m**2 V20 TOT/SRF= 0.80691 -0.02766 V22 TOT/SRF= -0.28525 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75112 0.00000 0.00000 -0.75112 0.00000 0.00000 0.00000 -0.18062 0.00000 0.00000 -0.18062 0.00000 0.00000 0.00000 0.93174 0.00000 0.00000 0.93174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61230 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51372E+00 :EFG002: EFG = 0.95607 *10**21 V / m**2 V20 TOT/SRF= 0.82798 -0.02737 V22 TOT/SRF= -0.26036 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73840 0.00000 0.00000 -0.73840 0.00000 0.00000 0.00000 -0.21768 0.00000 0.00000 -0.21768 0.00000 0.00000 0.00000 0.95607 0.00000 0.00000 0.95607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.54464 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29452E+00 :EFG003: EFG = 0.45904 *10**21 V / m**2 V20 TOT/SRF= -0.21282 0.00127 V22 TOT/SRF= -0.33602 -0.00617 V22M TOT/SRF= 0.00987 -0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21315 0.00987 0.00000 -0.21329 0.00000 0.00000 0.00987 0.45889 0.00000 0.00000 0.45904 0.00000 0.00000 0.00000 -0.24575 0.00000 0.00000 -0.24575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0147 0.0000 -0.0147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.07070 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17413E+00 :EFG004: EFG = -8.84085 *10**21 V / m**2 V20 TOT/SRF= 3.82251 0.02138 V22 TOT/SRF= -6.63389 -0.03679 V22M TOT/SRF= 0.02002 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84082 0.02002 0.00000 -8.84085 0.00000 0.00000 0.02002 4.42696 0.00000 0.00000 4.42699 0.00000 0.00000 0.00000 4.41386 0.00000 0.00000 4.41386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.343 -456.340 -1.696 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751258E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3434056E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2150419E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2150419E-04 :DEN : DENSITY INTEGRALS = -24452.62274676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35749 -0.35749 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60396 -0.60396 :VZERO:v0,v0c,v0x -1.13579 -0.35749 -0.77830 v5,v5c,v5x -1.13579 -0.35749 -0.77830 :VZERY:v0,v0c,v0x -1.41366 -0.60396 -0.80970 v5,v5c,v5x -1.41366 -0.60396 -0.80970 :VZERX:v0,v0c,v0x -0.46409 0.19283 -0.65692 v5,v5c,v5x -0.46409 0.19283 -0.65692 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841022 -3.3831498 -3.3824173 -3.3817859 -3.3783484 :EIG00006: -3.3774832 -3.3765932 -3.3761103 -3.3731399 -3.3725593 :EIG00011: -3.3724126 -3.3718719 -2.0353644 -2.0352787 -2.0351727 :EIG00016: -2.0351473 -2.0351408 -2.0350642 -2.0350012 -2.0349940 :EIG00021: -2.0349844 -2.0349781 -2.0347645 -2.0347619 -2.0342751 :EIG00026: -2.0342666 -2.0342000 -2.0340639 -2.0340008 -2.0339594 :EIG00031: -2.0338797 -2.0338591 -1.4879846 -1.4784363 -0.4307647 :EIG00036: -0.4302116 -0.4252128 -0.3856526 -0.3800113 -0.3800068 :EIG00041: -0.3408550 -0.2408384 -0.2234931 -0.2035800 0.1555283 :EIG00046: 0.1718758 0.1821742 0.2745861 0.2865930 0.2878236 :EIG00051: 0.2959027 0.2993354 0.3257236 0.3388746 0.3549043 :EIG00056: 0.3551119 0.3706682 0.3715524 0.3837897 0.3883162 :EIG00061: 0.4292369 0.4317320 0.4341942 0.4407228 0.4529879 :EIG00066: 0.4548009 0.4723409 0.4734247 0.4923467 0.4932895 :EIG00071: 0.5145845 0.5361552 0.5458707 0.5885392 0.6941967 :EIG00076: 0.7003831 0.7012617 0.7541771 0.7671484 0.8233244 :EIG00081: 0.8283904 0.8541492 0.8794023 0.9344415 0.9346670 :EIG00086: 0.9373431 0.9406980 0.9519656 0.9728507 0.9808964 :EIG00091: 1.0276827 1.0998589 1.0999559 1.1029377 1.1055536 :EIG00096: 1.1244684 1.1338394 1.1541142 1.1549349 1.1567395 :EIG00101: 1.1601404 1.1624492 1.1624772 1.1745814 1.1782282 :EIG00106: 1.1811980 1.1892482 1.2084187 1.2086530 1.2381504 :EIG00111: 1.2607362 1.2729280 1.3131659 1.3778997 1.3779123 :EIG00116: 1.4453397 1.4468104 1.4824667 1.5007672 1.5062691 :EIG00121: 1.5100093 1.5310511 1.5427369 1.5612034 1.5614951 :EIG00126: 1.5636278 1.6007474 1.6143580 1.6343750 1.6400048 :EIG00131: 1.7241018 1.7312876 1.7608963 1.7964111 1.8694628 :EIG00136: 1.8804582 1.9240577 1.9358156 1.9374774 1.9983819 :EIG00141: 1.9985256 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387136 0.417536 2.00000000 :BAN00061: 61 0.399901 0.432325 2.00000000 :BAN00062: 62 0.414300 0.435317 2.00000000 :BAN00063: 63 0.416471 0.449226 2.00000000 :BAN00064: 64 0.417671 0.454486 2.00000000 :BAN00065: 65 0.425492 0.469737 2.00000000 :BAN00066: 66 0.426966 0.472378 2.00000000 :BAN00067: 67 0.436954 0.479890 2.00000000 :BAN00068: 68 0.437598 0.495876 1.93465702 :BAN00069: 69 0.478114 0.570021 0.06347592 :BAN00070: 70 0.483589 0.574851 0.00186706 :BAN00071: 71 0.508270 0.598998 0.00000000 :BAN00072: 72 0.514567 0.605190 0.00000000 :BAN00073: 73 0.535805 0.632176 0.00000000 :BAN00074: 74 0.545793 0.634504 0.00000000 :BAN00075: 75 0.585300 0.694197 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.171387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3104 0.0264 2.1515 2.1556 2.1234 1.1374 1.0608 1.0300 1.1016 0.9806 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2347 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.76213 0.35408 0.40805 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.939857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0878 0.0263 2.1550 2.1503 2.1209 1.4398 1.2890 1.5155 1.3996 1.4438 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0121 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.62873 -0.87731 1.50605 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812311 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587610.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3867 9.9597 -2.0345 0.0004 -1.5517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5701 0.2900 0.0575 0.3936 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19735 2.76510 0.47422 -0.27687 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059106 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2046 0.0241 1.6553 1.6432 1.6432 0.0442 0.0408 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4800 4.7514 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1993 0.3434 0.0232 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76285 -0.85848 4.38732 4.37553 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.906985854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138356492 Ry :2S 001: 2S -59.078323743 Ry :2PP001: 2P* -50.879608839 Ry :2P 001: 2P -49.964466719 Ry :3S 001: 3S -5.842571621 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137754563 Ry :2S 002: 2S -59.077652123 Ry :2PP002: 2P* -50.878944255 Ry :2P 002: 2P -49.963801524 Ry :3S 002: 3S -5.841957654 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.188 390.186 1.242 0.000 :1S 003: 1S -858.597151173 Ry :2S 003: 2S -108.076737470 Ry :2PP003: 2P* -96.557235925 Ry :2P 003: 2P -93.875468766 Ry :3S 003: 3S -12.950687356 Ry :3PP003: 3P* -9.080274465 Ry :3P 003: 3P -8.710277988 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446102828 Ry :2S 004: 2S -430.952283372 Ry :2PP004: 2P* -406.070226881 Ry :2P 004: 2P -378.048997223 Ry :3S 004: 3S -90.137141638 Ry :3PP004: 3P* -79.674699292 Ry :3P 004: 3P -74.261233894 Ry :3DD004: 3D* -55.838098051 Ry :3D 004: 3D -54.682802077 Ry :4S 004: 4S -16.849542732 Ry :4PP004: 4P* -13.046040539 Ry :4P 004: 4P -11.908557444 Ry :4DD004: 4D* -5.687263359 Ry :4D 004: 4D -5.494164582 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102277 0.000000 14798.377516 14804.479793 :RTO002: 2 6.099489 0.000000 14798.376105 14804.475593 :RTO003: 3 40.487450 0.000000 34820.810881 34861.298331 :RTO004: 4 272.516992 0.000000 320142.194664 320414.711656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4102764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0533235 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98463 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4269866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0539910 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111575 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003719 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001693 :DIS : CHARGE DISTANCE ( 0.0006433 for atom 2 spin 1) 0.0004302 :BIG check (qbig,qrms,qtot) 0.214D-03 0.328D-03 0.430D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60532 DISTAN 0.126D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.490D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.347D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Bounds 0.951D-01 0.200D+00 0.308D+00 0.951D-01 :DIRM : MEMORY 8/8 RESCALE 3.475 RED 1.093 PRED 0.961 NEXT 0.325 :INFO : DMIXM and Projections 0.951D-01 0.325D+00 :DIRP : |BROYD|= 0.178D-02 |PRATT|= 0.334D-03 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.650D-02 |PRATT|= 0.121D-02 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114059 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95393939 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.156 -66.154 -0.454 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.454 0.000 -66.154 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.454000000 0.000000000 -66.154000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51354E+00 :EFG001: EFG = 0.90852 *10**21 V / m**2 V20 TOT/SRF= 0.78680 -0.02763 V22 TOT/SRF= -0.28540 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73966 0.00000 0.00000 -0.73966 0.00000 0.00000 0.00000 -0.16886 0.00000 0.00000 -0.16886 0.00000 0.00000 0.00000 0.90852 0.00000 0.00000 0.90852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62828 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51372E+00 :EFG002: EFG = 0.94141 *10**21 V / m**2 V20 TOT/SRF= 0.81529 -0.02738 V22 TOT/SRF= -0.25980 -0.00089 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73051 0.00000 0.00000 -0.73051 0.00000 0.00000 0.00000 -0.21091 0.00000 0.00000 -0.21091 0.00000 0.00000 0.00000 0.94141 0.00000 0.00000 0.94141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55194 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29457E+00 :EFG003: EFG = 0.47227 *10**21 V / m**2 V20 TOT/SRF= -0.21266 0.00133 V22 TOT/SRF= -0.34930 -0.00619 V22M TOT/SRF= 0.01173 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22652 0.01173 0.00000 -0.22671 0.00000 0.00000 0.01173 0.47208 0.00000 0.00000 0.47227 0.00000 0.00000 0.00000 -0.24556 0.00000 0.00000 -0.24556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0168 0.0000 -0.0168 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.03990 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17404E+00 :EFG004: EFG = -8.83328 *10**21 V / m**2 V20 TOT/SRF= 3.81827 0.02135 V22 TOT/SRF= -6.62880 -0.03675 V22M TOT/SRF= 0.00676 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83328 0.00676 0.00000 -8.83328 0.00000 0.00000 0.00676 4.42432 0.00000 0.00000 4.42433 0.00000 0.00000 0.00000 4.40896 0.00000 0.00000 4.40896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00174 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.932 -457.931 1.042 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2748889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751815E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435530E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153466E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153466E-04 :DEN : DENSITY INTEGRALS = -24452.62332283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35751 -0.35751 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60393 -0.60393 :VZERO:v0,v0c,v0x -1.13578 -0.35751 -0.77827 v5,v5c,v5x -1.13578 -0.35751 -0.77827 :VZERY:v0,v0c,v0x -1.41362 -0.60393 -0.80969 v5,v5c,v5x -1.41362 -0.60393 -0.80969 :VZERX:v0,v0c,v0x -0.46409 0.19283 -0.65692 v5,v5c,v5x -0.46409 0.19283 -0.65692 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840963 -3.3831831 -3.3824569 -3.3818254 -3.3783403 :EIG00006: -3.3775189 -3.3766440 -3.3761612 -3.3731022 -3.3725204 :EIG00011: -3.3724108 -3.3718712 -2.0352249 -2.0351408 -2.0350333 :EIG00016: -2.0350078 -2.0350013 -2.0349295 -2.0348652 -2.0348573 :EIG00021: -2.0348465 -2.0348402 -2.0346297 -2.0346270 -2.0341392 :EIG00026: -2.0341301 -2.0340623 -2.0339264 -2.0338638 -2.0338205 :EIG00031: -2.0337415 -2.0337218 -1.4880952 -1.4785479 -0.4308546 :EIG00036: -0.4303046 -0.4252974 -0.3857610 -0.3801058 -0.3801045 :EIG00041: -0.3408226 -0.2407929 -0.2234469 -0.2035589 0.1555358 :EIG00046: 0.1718878 0.1821707 0.2745707 0.2866215 0.2878264 :EIG00051: 0.2959205 0.2993341 0.3257005 0.3388748 0.3549251 :EIG00056: 0.3551301 0.3706551 0.3715415 0.3837718 0.3883313 :EIG00061: 0.4292268 0.4317620 0.4341818 0.4406857 0.4530169 :EIG00066: 0.4547944 0.4722990 0.4734015 0.4923612 0.4932859 :EIG00071: 0.5145551 0.5361318 0.5458576 0.5884833 0.6942162 :EIG00076: 0.7004129 0.7012739 0.7541659 0.7671184 0.8232784 :EIG00081: 0.8283479 0.8541294 0.8793771 0.9343913 0.9346120 :EIG00086: 0.9373104 0.9406654 0.9519029 0.9728046 0.9808888 :EIG00091: 1.0276124 1.0997699 1.0998662 1.1028550 1.1055385 :EIG00096: 1.1243709 1.1337328 1.1540013 1.1548424 1.1566231 :EIG00101: 1.1600336 1.1623469 1.1623744 1.1745248 1.1781016 :EIG00106: 1.1810666 1.1891311 1.2084214 1.2086494 1.2380684 :EIG00111: 1.2607363 1.2729319 1.3131486 1.3778491 1.3778617 :EIG00116: 1.4453217 1.4467952 1.4824587 1.5007764 1.5062211 :EIG00121: 1.5100097 1.5310422 1.5427159 1.5611529 1.5614394 :EIG00126: 1.5636242 1.6007528 1.6142910 1.6343883 1.6399964 :EIG00131: 1.7240700 1.7312386 1.7608692 1.7964023 1.8694339 :EIG00136: 1.8804388 1.9240221 1.9358004 1.9374558 1.9983520 :EIG00141: 1.9984921 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387140 0.417532 2.00000000 :BAN00061: 61 0.399921 0.432320 2.00000000 :BAN00062: 62 0.414250 0.435315 2.00000000 :BAN00063: 63 0.416460 0.449213 2.00000000 :BAN00064: 64 0.417646 0.454479 2.00000000 :BAN00065: 65 0.425483 0.469708 2.00000000 :BAN00066: 66 0.426957 0.472346 2.00000000 :BAN00067: 67 0.436960 0.479889 2.00000000 :BAN00068: 68 0.437584 0.495861 1.93458337 :BAN00069: 69 0.478091 0.570002 0.06353243 :BAN00070: 70 0.483575 0.574834 0.00188420 :BAN00071: 71 0.508280 0.598996 0.00000000 :BAN00072: 72 0.514538 0.605190 0.00000000 :BAN00073: 73 0.535790 0.632179 0.00000000 :BAN00074: 74 0.545772 0.634506 0.00000000 :BAN00075: 75 0.585291 0.694216 0.00000000 Energy to separate low and high energystates: 0.10554 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3096 0.0264 2.1515 2.1556 2.1234 1.1372 1.0608 1.0301 1.1015 0.9802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2339 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.77219 0.34731 0.42488 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0885 0.0263 2.1550 2.1503 2.1209 1.4399 1.2893 1.5158 1.3998 1.4438 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3389 0.0756 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0129 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64385 -0.87608 1.51993 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2592 0.0175 -0.3866 9.9597 -2.0344 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2858 1.5699 0.2900 0.0575 0.3936 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19394 2.76515 0.47345 -0.27951 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059297 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0442 0.0409 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3980 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1903 0.2849 0.1994 0.3434 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76117 -0.85791 4.38602 4.37515 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903139766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138203823 Ry :2S 001: 2S -59.078228251 Ry :2PP001: 2P* -50.879504809 Ry :2P 001: 2P -49.964363431 Ry :3S 001: 3S -5.842545734 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137846278 Ry :2S 002: 2S -59.077737673 Ry :2PP002: 2P* -50.879031234 Ry :2P 002: 2P -49.963888393 Ry :3S 002: 3S -5.842011122 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.234 391.233 -0.519 0.000 :1S 003: 1S -858.596986942 Ry :2S 003: 2S -108.076574427 Ry :2PP003: 2P* -96.557072505 Ry :2P 003: 2P -93.875305397 Ry :3S 003: 3S -12.950544399 Ry :3PP003: 3P* -9.080132324 Ry :3P 003: 3P -8.710136611 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446290713 Ry :2S 004: 2S -430.952464134 Ry :2PP004: 2P* -406.070409429 Ry :2P 004: 2P -378.049179190 Ry :3S 004: 3S -90.137306508 Ry :3PP004: 3P* -79.674864945 Ry :3P 004: 3P -74.261398751 Ry :3DD004: 3D* -55.838265094 Ry :3D 004: 3D -54.682968838 Ry :4S 004: 4S -16.849687892 Ry :4PP004: 4P* -13.046184864 Ry :4P 004: 4P -11.908700637 Ry :4DD004: 4D* -5.687404073 Ry :4D 004: 4D -5.494304908 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102410 0.000000 14798.375841 14804.478251 :RTO002: 2 6.099529 0.000000 14798.376881 14804.476410 :RTO003: 3 40.485002 0.000000 34820.810148 34861.295150 :RTO004: 4 272.521456 0.000000 320142.197515 320414.718971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4107098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112811 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568438 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98482 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114059 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001758 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000630 :DIS : CHARGE DISTANCE ( 0.0001758 for atom 2 spin 1) 0.0001231 :BIG check (qbig,qrms,qtot) 0.586D-04 0.922D-04 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60544 DISTAN 0.785D-03 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.135D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Bounds 0.200D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 3.250 RED 0.312 PRED 0.325 NEXT 0.707 :INFO : DMIXM and Projections 0.141D+00 0.707D+00 :DIRP : |BROYD|= 0.559D-03 |PRATT|= 0.289D-03 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.557D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540483 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113929 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95396633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.700 -66.698 0.523 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.523 0.000 -66.698 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.523000000 0.000000000 -66.698000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE324:324. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51354E+00 :EFG001: EFG = 0.90864 *10**21 V / m**2 V20 TOT/SRF= 0.78691 -0.02762 V22 TOT/SRF= -0.28504 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73937 0.00000 0.00000 -0.73937 0.00000 0.00000 0.00000 -0.16928 0.00000 0.00000 -0.16928 0.00000 0.00000 0.00000 0.90864 0.00000 0.00000 0.90864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62740 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51371E+00 :EFG002: EFG = 0.94112 *10**21 V / m**2 V20 TOT/SRF= 0.81504 -0.02738 V22 TOT/SRF= -0.26383 -0.00090 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73440 0.00000 0.00000 -0.73440 0.00000 0.00000 0.00000 -0.20673 0.00000 0.00000 -0.20673 0.00000 0.00000 0.00000 0.94112 0.00000 0.00000 0.94112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.56068 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29456E+00 :EFG003: EFG = 0.47464 *10**21 V / m**2 V20 TOT/SRF= -0.21382 0.00133 V22 TOT/SRF= -0.35103 -0.00620 V22M TOT/SRF= 0.01072 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22758 0.01072 0.00000 -0.22774 0.00000 0.00000 0.01072 0.47448 0.00000 0.00000 0.47464 0.00000 0.00000 0.00000 -0.24690 0.00000 0.00000 -0.24690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0153 0.0000 -0.0153 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.04037 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17405E+00 :EFG004: EFG = -8.83058 *10**21 V / m**2 V20 TOT/SRF= 3.81749 0.02135 V22 TOT/SRF= -6.62655 -0.03674 V22M TOT/SRF= 0.00402 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83058 0.00402 0.00000 -8.83058 0.00000 0.00000 0.00402 4.42252 0.00000 0.00000 4.42252 0.00000 0.00000 0.00000 4.40805 0.00000 0.00000 4.40805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.082 -458.081 0.908 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2749810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435818E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154495E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154495E-04 :DEN : DENSITY INTEGRALS = -24452.62233107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35752 -0.35752 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60393 -0.60393 :VZERO:v0,v0c,v0x -1.13579 -0.35752 -0.77827 v5,v5c,v5x -1.13579 -0.35752 -0.77827 :VZERY:v0,v0c,v0x -1.41362 -0.60393 -0.80970 v5,v5c,v5x -1.41362 -0.60393 -0.80970 :VZERX:v0,v0c,v0x -0.46410 0.19283 -0.65692 v5,v5c,v5x -0.46410 0.19283 -0.65692 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840882 -3.3831843 -3.3824512 -3.3818196 -3.3783316 :EIG00006: -3.3775207 -3.3766381 -3.3761554 -3.3731060 -3.3725245 :EIG00011: -3.3724076 -3.3718677 -2.0352581 -2.0351740 -2.0350665 :EIG00016: -2.0350410 -2.0350345 -2.0349628 -2.0348986 -2.0348905 :EIG00021: -2.0348797 -2.0348734 -2.0346631 -2.0346604 -2.0341725 :EIG00026: -2.0341634 -2.0340955 -2.0339597 -2.0338970 -2.0338537 :EIG00031: -2.0337747 -2.0337551 -1.4880791 -1.4785317 -0.4308400 :EIG00036: -0.4302901 -0.4252882 -0.3857485 -0.3800905 -0.3800894 :EIG00041: -0.3408322 -0.2408030 -0.2234580 -0.2035666 0.1555309 :EIG00046: 0.1718854 0.1821657 0.2745687 0.2866184 0.2878234 :EIG00051: 0.2959190 0.2993296 0.3257023 0.3388706 0.3549198 :EIG00056: 0.3551249 0.3706547 0.3715389 0.3837706 0.3883312 :EIG00061: 0.4292253 0.4317566 0.4341783 0.4406870 0.4530181 :EIG00066: 0.4547959 0.4723006 0.4734012 0.4923609 0.4932860 :EIG00071: 0.5145596 0.5361339 0.5458571 0.5884913 0.6942124 :EIG00076: 0.7004107 0.7012717 0.7541631 0.7671216 0.8232832 :EIG00081: 0.8283514 0.8541280 0.8793753 0.9343962 0.9346172 :EIG00086: 0.9373145 0.9406701 0.9519146 0.9728080 0.9808882 :EIG00091: 1.0276235 1.0997854 1.0998818 1.1028686 1.1055366 :EIG00096: 1.1243855 1.1337494 1.1540200 1.1548549 1.1566420 :EIG00101: 1.1600484 1.1623611 1.1623887 1.1745333 1.1781206 :EIG00106: 1.1810869 1.1891486 1.2084188 1.2086469 1.2380805 :EIG00111: 1.2607375 1.2729286 1.3131525 1.3778546 1.3778672 :EIG00116: 1.4453214 1.4467923 1.4824569 1.5007722 1.5062246 :EIG00121: 1.5100067 1.5310400 1.5427158 1.5611615 1.5614481 :EIG00126: 1.5636218 1.6007482 1.6142988 1.6343817 1.6399910 :EIG00131: 1.7240702 1.7312441 1.7608687 1.7964007 1.8694324 :EIG00136: 1.8804378 1.9240256 1.9357993 1.9374573 1.9983521 :EIG00141: 1.9984922 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387140 0.417531 2.00000000 :BAN00061: 61 0.399921 0.432318 2.00000000 :BAN00062: 62 0.414251 0.435314 2.00000000 :BAN00063: 63 0.416459 0.449214 2.00000000 :BAN00064: 64 0.417643 0.454481 2.00000000 :BAN00065: 65 0.425482 0.469709 2.00000000 :BAN00066: 66 0.426956 0.472349 2.00000000 :BAN00067: 67 0.436960 0.479891 2.00000000 :BAN00068: 68 0.437586 0.495860 1.93460414 :BAN00069: 69 0.478091 0.570003 0.06351321 :BAN00070: 70 0.483576 0.574836 0.00188264 :BAN00071: 71 0.508280 0.598997 0.00000000 :BAN00072: 72 0.514543 0.605191 0.00000000 :BAN00073: 73 0.535789 0.632177 0.00000000 :BAN00074: 74 0.545774 0.634504 0.00000000 :BAN00075: 75 0.585290 0.694212 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3096 0.0264 2.1515 2.1556 2.1234 1.1372 1.0607 1.0300 1.1015 0.9802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2984 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2339 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.77083 0.35020 0.42063 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0885 0.0263 2.1551 2.1503 2.1209 1.4399 1.2893 1.5158 1.3998 1.4438 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3389 0.0756 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0129 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64295 -0.87745 1.52040 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2593 0.0175 -0.3866 9.9597 -2.0344 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5699 0.2900 0.0575 0.3936 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19429 2.76520 0.47371 -0.27942 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059269 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0442 0.0409 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3980 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1994 0.3434 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76112 -0.85793 4.38594 4.37518 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.904342944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138177439 Ry :2S 001: 2S -59.078211560 Ry :2PP001: 2P* -50.879486614 Ry :2P 001: 2P -49.964345368 Ry :3S 001: 3S -5.842542675 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137814299 Ry :2S 002: 2S -59.077712711 Ry :2PP002: 2P* -50.879005092 Ry :2P 002: 2P -49.963862364 Ry :3S 002: 3S -5.842007047 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.326 391.326 -0.476 0.000 :1S 003: 1S -858.597050533 Ry :2S 003: 2S -108.076628891 Ry :2PP003: 2P* -96.557128606 Ry :2P 003: 2P -93.875361284 Ry :3S 003: 3S -12.950579436 Ry :3PP003: 3P* -9.080167149 Ry :3P 003: 3P -8.710171048 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446254986 Ry :2S 004: 2S -430.952430598 Ry :2PP004: 2P* -406.070375516 Ry :2P 004: 2P -378.049145413 Ry :3S 004: 3S -90.137276203 Ry :3PP004: 3P* -79.674834459 Ry :3P 004: 3P -74.261368459 Ry :3DD004: 3D* -55.838234335 Ry :3D 004: 3D -54.682938141 Ry :4S 004: 4S -16.849662631 Ry :4PP004: 4P* -13.046159862 Ry :4P 004: 4P -11.908675957 Ry :4DD004: 4D* -5.687380180 Ry :4D 004: 4D -5.494281128 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102392 0.000000 14798.375542 14804.477934 :RTO002: 2 6.099600 0.000000 14798.376434 14804.476034 :RTO003: 3 40.485421 0.000000 34820.810814 34861.296235 :RTO004: 4 272.520640 0.000000 320142.196750 320414.717390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4106736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0542024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113245 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98482 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540483 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113929 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001299 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000585 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000363 :DIS : CHARGE DISTANCE ( 0.0001618 for atom 1 spin 1) 0.0000890 :BIG check (qbig,qrms,qtot) 0.539D-04 0.716D-04 0.890D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60612 DISTAN 0.568D-03 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.979D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.306D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Bounds 0.200D+00 0.200D+00 0.285D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.064 RED 0.724 PRED 0.707 NEXT 0.350 :INFO : DMIXM and Projections 0.200D+00 0.350D+00 :DIRP : |BROYD|= 0.990D-03 |PRATT|= 0.279D-03 ANGLE= 8.5 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.562D-03 ANGLE= 40.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540586 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113726 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95395854 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.756 -66.755 0.432 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.432 0.000 -66.755 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.432000000 0.000000000 -66.755000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90916 *10**21 V / m**2 V20 TOT/SRF= 0.78735 -0.02761 V22 TOT/SRF= -0.28448 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73906 0.00000 0.00000 -0.73906 0.00000 0.00000 0.00000 -0.17010 0.00000 0.00000 -0.17010 0.00000 0.00000 0.00000 0.90916 0.00000 0.00000 0.90916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62580 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94058 *10**21 V / m**2 V20 TOT/SRF= 0.81457 -0.02739 V22 TOT/SRF= -0.27079 -0.00092 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74108 0.00000 0.00000 -0.74108 0.00000 0.00000 0.00000 -0.19950 0.00000 0.00000 -0.19950 0.00000 0.00000 0.00000 0.94058 0.00000 0.00000 0.94058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57580 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47807 *10**21 V / m**2 V20 TOT/SRF= -0.21625 0.00133 V22 TOT/SRF= -0.35312 -0.00620 V22M TOT/SRF= 0.00848 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22827 0.00848 0.00000 -0.22837 0.00000 0.00000 0.00848 0.47797 0.00000 0.00000 0.47807 0.00000 0.00000 0.00000 -0.24970 0.00000 0.00000 -0.24970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0120 0.0000 -0.0120 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.7 :ETA003: ASYMM. ETA = 0.04462 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17406E+00 :EFG004: EFG = -8.82591 *10**21 V / m**2 V20 TOT/SRF= 3.81644 0.02134 V22 TOT/SRF= -6.62248 -0.03673 V22M TOT/SRF= -0.00009 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82591 -0.00009 0.00000 -8.82591 0.00000 0.00000 -0.00009 4.41906 0.00000 0.00000 4.41906 0.00000 0.00000 0.00000 4.40685 0.00000 0.00000 4.40685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.040 -458.039 0.673 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751483E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751483E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436247E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156371E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156371E-04 :DEN : DENSITY INTEGRALS = -24452.62226276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13582 -0.35754 -0.77828 v5,v5c,v5x -1.13582 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46410 0.19282 -0.65693 v5,v5c,v5x -0.46410 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840757 -3.3831822 -3.3824388 -3.3818072 -3.3783185 :EIG00006: -3.3775191 -3.3766245 -3.3761417 -3.3731151 -3.3725342 :EIG00011: -3.3723966 -3.3718561 -2.0352925 -2.0352083 -2.0351008 :EIG00016: -2.0350754 -2.0350689 -2.0349970 -2.0349328 -2.0349248 :EIG00021: -2.0349139 -2.0349077 -2.0346973 -2.0346946 -2.0342067 :EIG00026: -2.0341976 -2.0341298 -2.0339940 -2.0339312 -2.0338881 :EIG00031: -2.0338091 -2.0337893 -1.4880610 -1.4785134 -0.4308237 :EIG00036: -0.4302739 -0.4252760 -0.3857329 -0.3800734 -0.3800724 :EIG00041: -0.3408382 -0.2408106 -0.2234662 -0.2035713 0.1555302 :EIG00046: 0.1718856 0.1821659 0.2745716 0.2866177 0.2878249 :EIG00051: 0.2959198 0.2993289 0.3257106 0.3388705 0.3549179 :EIG00056: 0.3551234 0.3706597 0.3715395 0.3837735 0.3883341 :EIG00061: 0.4292260 0.4317540 0.4341775 0.4406936 0.4530210 :EIG00066: 0.4548022 0.4723080 0.4734057 0.4923636 0.4932905 :EIG00071: 0.5145706 0.5361412 0.5458607 0.5885012 0.6942112 :EIG00076: 0.7004103 0.7012725 0.7541642 0.7671288 0.8232910 :EIG00081: 0.8283583 0.8541301 0.8793790 0.9344046 0.9346262 :EIG00086: 0.9373214 0.9406773 0.9519280 0.9728146 0.9808916 :EIG00091: 1.0276366 1.0998031 1.0998998 1.1028839 1.1055380 :EIG00096: 1.1244029 1.1337690 1.1540413 1.1548707 1.1566637 :EIG00101: 1.1600659 1.1623787 1.1624063 1.1745442 1.1781426 :EIG00106: 1.1811100 1.1891691 1.2084195 1.2086483 1.2380953 :EIG00111: 1.2607407 1.2729281 1.3131589 1.3778641 1.3778768 :EIG00116: 1.4453239 1.4467934 1.4824592 1.5007712 1.5062322 :EIG00121: 1.5100075 1.5310413 1.5427199 1.5611736 1.5614607 :EIG00126: 1.5636247 1.6007470 1.6143099 1.6343786 1.6399916 :EIG00131: 1.7240741 1.7312537 1.7608720 1.7964037 1.8694357 :EIG00136: 1.8804411 1.9240325 1.9358024 1.9374622 1.9983572 :EIG00141: 1.9984974 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387143 0.417532 2.00000000 :BAN00061: 61 0.399923 0.432318 2.00000000 :BAN00062: 62 0.414264 0.435315 2.00000000 :BAN00063: 63 0.416462 0.449220 2.00000000 :BAN00064: 64 0.417642 0.454487 2.00000000 :BAN00065: 65 0.425484 0.469716 2.00000000 :BAN00066: 66 0.426957 0.472358 2.00000000 :BAN00067: 67 0.436962 0.479897 2.00000000 :BAN00068: 68 0.437594 0.495865 1.93463502 :BAN00069: 69 0.478096 0.570005 0.06347836 :BAN00070: 70 0.483580 0.574840 0.00187728 :BAN00071: 71 0.508283 0.599001 0.00000000 :BAN00072: 72 0.514554 0.605195 0.00000000 :BAN00073: 73 0.535792 0.632177 0.00000000 :BAN00074: 74 0.545781 0.634504 0.00000000 :BAN00075: 75 0.585292 0.694211 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3097 0.0264 2.1515 2.1556 2.1234 1.1373 1.0607 1.0300 1.1015 0.9802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2340 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.76793 0.35542 0.41251 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0884 0.0263 2.1551 2.1503 2.1209 1.4399 1.2893 1.5158 1.3997 1.4438 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0128 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64091 -0.88057 1.52148 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587510.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5699 0.2900 0.0575 0.3936 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19497 2.76498 0.47407 -0.27910 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059240 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0442 0.0409 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1994 0.3434 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76138 -0.85779 4.38602 4.37536 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905240144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138147304 Ry :2S 001: 2S -59.078193339 Ry :2PP001: 2P* -50.879466519 Ry :2P 001: 2P -49.964325435 Ry :3S 001: 3S -5.842541088 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137764219 Ry :2S 002: 2S -59.077671760 Ry :2PP002: 2P* -50.878962626 Ry :2P 002: 2P -49.963820045 Ry :3S 002: 3S -5.841993296 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.318 391.318 -0.390 0.000 :1S 003: 1S -858.597116849 Ry :2S 003: 2S -108.076684881 Ry :2PP003: 2P* -96.557186389 Ry :2P 003: 2P -93.875418831 Ry :3S 003: 3S -12.950615767 Ry :3PP003: 3P* -9.080203239 Ry :3P 003: 3P -8.710206701 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446214845 Ry :2S 004: 2S -430.952393177 Ry :2PP004: 2P* -406.070337670 Ry :2P 004: 2P -378.049107723 Ry :3S 004: 3S -90.137242172 Ry :3PP004: 3P* -79.674800231 Ry :3P 004: 3P -74.261334442 Ry :3DD004: 3D* -55.838199836 Ry :3D 004: 3D -54.682903708 Ry :4S 004: 4S -16.849634151 Ry :4PP004: 4P* -13.046131677 Ry :4P 004: 4P -11.908648135 Ry :4DD004: 4D* -5.687353271 Ry :4D 004: 4D -5.494254349 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102369 0.000000 14798.375204 14804.477574 :RTO002: 2 6.099648 0.000000 14798.375862 14804.475510 :RTO003: 3 40.485906 0.000000 34820.811512 34861.297419 :RTO004: 4 272.519836 0.000000 320142.195884 320414.715720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4106240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540516 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113741 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98476 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540586 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113726 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0000740 for atom 1 spin 1) 0.0000345 :BIG check (qbig,qrms,qtot) 0.247D-04 0.289D-04 0.345D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60745 DISTAN 0.185D-03 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.385D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Bounds 0.400D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 2.950 RED 0.379 PRED 0.350 NEXT 0.738 :INFO : DMIXM and Projections 0.135D+00 0.738D+00 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.594D-04 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.278D-03 |PRATT|= 0.143D-03 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540515 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113758 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95394818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.722 -66.721 0.283 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.283 0.000 -66.721 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.283000000 0.000000000 -66.721000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90863 *10**21 V / m**2 V20 TOT/SRF= 0.78690 -0.02760 V22 TOT/SRF= -0.28448 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73880 0.00000 0.00000 -0.73880 0.00000 0.00000 0.00000 -0.16983 0.00000 0.00000 -0.16983 0.00000 0.00000 0.00000 0.90863 0.00000 0.00000 0.90863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62618 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94039 *10**21 V / m**2 V20 TOT/SRF= 0.81440 -0.02739 V22 TOT/SRF= -0.27154 -0.00092 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74173 0.00000 0.00000 -0.74173 0.00000 0.00000 0.00000 -0.19866 0.00000 0.00000 -0.19866 0.00000 0.00000 0.00000 0.94039 0.00000 0.00000 0.94039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57750 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29456E+00 :EFG003: EFG = 0.47846 *10**21 V / m**2 V20 TOT/SRF= -0.21677 0.00133 V22 TOT/SRF= -0.35322 -0.00620 V22M TOT/SRF= 0.00797 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22807 0.00797 0.00000 -0.22816 0.00000 0.00000 0.00797 0.47837 0.00000 0.00000 0.47846 0.00000 0.00000 0.00000 -0.25030 0.00000 0.00000 -0.25030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0113 0.0000 -0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04629 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17406E+00 :EFG004: EFG = -8.82517 *10**21 V / m**2 V20 TOT/SRF= 3.81639 0.02135 V22 TOT/SRF= -6.62178 -0.03673 V22M TOT/SRF= -0.00057 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82517 -0.00057 0.00000 -8.82517 0.00000 0.00000 -0.00057 4.41838 0.00000 0.00000 4.41838 0.00000 0.00000 0.00000 4.40679 0.00000 0.00000 4.40679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.996 -457.996 0.683 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751556E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751434E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436294E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156716E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156716E-04 :DEN : DENSITY INTEGRALS = -24452.62262035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13582 -0.35754 -0.77828 v5,v5c,v5x -1.13582 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840803 -3.3831897 -3.3824440 -3.3818125 -3.3783229 :EIG00006: -3.3775268 -3.3766299 -3.3761471 -3.3731217 -3.3725408 :EIG00011: -3.3724018 -3.3718612 -2.0352838 -2.0351995 -2.0350922 :EIG00016: -2.0350667 -2.0350602 -2.0349882 -2.0349239 -2.0349161 :EIG00021: -2.0349052 -2.0348989 -2.0346885 -2.0346858 -2.0341979 :EIG00026: -2.0341888 -2.0341211 -2.0339853 -2.0339225 -2.0338794 :EIG00031: -2.0338003 -2.0337805 -1.4880616 -1.4785141 -0.4308240 :EIG00036: -0.4302741 -0.4252753 -0.3857328 -0.3800739 -0.3800728 :EIG00041: -0.3408347 -0.2408068 -0.2234623 -0.2035680 0.1555317 :EIG00046: 0.1718872 0.1821673 0.2745709 0.2866162 0.2878241 :EIG00051: 0.2959219 0.2993309 0.3257074 0.3388709 0.3549185 :EIG00056: 0.3551243 0.3706580 0.3715365 0.3837705 0.3883310 :EIG00061: 0.4292236 0.4317567 0.4341741 0.4406908 0.4530159 :EIG00066: 0.4547981 0.4723035 0.4734042 0.4923611 0.4932886 :EIG00071: 0.5145659 0.5361373 0.5458570 0.5885023 0.6942130 :EIG00076: 0.7004104 0.7012731 0.7541667 0.7671290 0.8232919 :EIG00081: 0.8283587 0.8541305 0.8793792 0.9344056 0.9346273 :EIG00086: 0.9373230 0.9406782 0.9519286 0.9728159 0.9808923 :EIG00091: 1.0276371 1.0998028 1.0998994 1.1028840 1.1055396 :EIG00096: 1.1244025 1.1337687 1.1540405 1.1548701 1.1566630 :EIG00101: 1.1600657 1.1623785 1.1624060 1.1745450 1.1781418 :EIG00106: 1.1811090 1.1891685 1.2084216 1.2086505 1.2380953 :EIG00111: 1.2607425 1.2729304 1.3131604 1.3778650 1.3778776 :EIG00116: 1.4453261 1.4467955 1.4824617 1.5007735 1.5062335 :EIG00121: 1.5100099 1.5310432 1.5427223 1.5611739 1.5614612 :EIG00126: 1.5636260 1.6007494 1.6143103 1.6343808 1.6399940 :EIG00131: 1.7240761 1.7312546 1.7608735 1.7964055 1.8694379 :EIG00136: 1.8804427 1.9240337 1.9358050 1.9374634 1.9983588 :EIG00141: 1.9984990 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387141 0.417529 2.00000000 :BAN00061: 61 0.399920 0.432314 2.00000000 :BAN00062: 62 0.414261 0.435313 2.00000000 :BAN00063: 63 0.416458 0.449217 2.00000000 :BAN00064: 64 0.417637 0.454483 2.00000000 :BAN00065: 65 0.425480 0.469712 2.00000000 :BAN00066: 66 0.426954 0.472354 2.00000000 :BAN00067: 67 0.436959 0.479893 2.00000000 :BAN00068: 68 0.437591 0.495863 1.93464041 :BAN00069: 69 0.478094 0.570004 0.06349716 :BAN00070: 70 0.483578 0.574839 0.00187833 :BAN00071: 71 0.508281 0.599000 0.00000000 :BAN00072: 72 0.514549 0.605195 0.00000000 :BAN00073: 73 0.535788 0.632177 0.00000000 :BAN00074: 74 0.545778 0.634504 0.00000000 :BAN00075: 75 0.585290 0.694213 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3098 0.0264 2.1515 2.1556 2.1234 1.1373 1.0607 1.0300 1.1015 0.9802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2340 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.76748 0.35598 0.41149 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940548 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0884 0.0263 2.1551 2.1503 2.1209 1.4399 1.2893 1.5158 1.3997 1.4438 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0128 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64075 -0.88102 1.52177 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812156 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587410.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1187 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5699 0.2900 0.0575 0.3936 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19488 2.76507 0.47403 -0.27915 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059237 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0442 0.0409 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1994 0.3434 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76148 -0.85775 4.38605 4.37543 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905068727 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138154247 Ry :2S 001: 2S -59.078199982 Ry :2PP001: 2P* -50.879473201 Ry :2P 001: 2P -49.964332113 Ry :3S 001: 3S -5.842546578 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137776853 Ry :2S 002: 2S -59.077683294 Ry :2PP002: 2P* -50.878974389 Ry :2P 002: 2P -49.963831788 Ry :3S 002: 3S -5.841999942 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.299 391.299 -0.400 0.000 :1S 003: 1S -858.597102251 Ry :2S 003: 2S -108.076671538 Ry :2PP003: 2P* -96.557172786 Ry :2P 003: 2P -93.875405262 Ry :3S 003: 3S -12.950606714 Ry :3PP003: 3P* -9.080194228 Ry :3P 003: 3P -8.710197822 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446218740 Ry :2S 004: 2S -430.952396883 Ry :2PP004: 2P* -406.070341441 Ry :2P 004: 2P -378.049111474 Ry :3S 004: 3S -90.137245152 Ry :3PP004: 3P* -79.674803246 Ry :3P 004: 3P -74.261337421 Ry :3DD004: 3D* -55.838202923 Ry :3D 004: 3D -54.682906782 Ry :4S 004: 4S -16.849636220 Ry :4PP004: 4P* -13.046133709 Ry :4P 004: 4P -11.908650117 Ry :4DD004: 4D* -5.687355150 Ry :4D 004: 4D -5.494256211 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102390 0.000000 14798.375246 14804.477636 :RTO002: 2 6.099652 0.000000 14798.375980 14804.475632 :RTO003: 3 40.485813 0.000000 34820.811378 34861.297191 :RTO004: 4 272.519900 0.000000 320142.196005 320414.715904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4105073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0541088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113526 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98476 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540515 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113758 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000408 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000150 :DIS : CHARGE DISTANCE ( 0.0000408 for atom 2 spin 1) 0.0000273 :BIG check (qbig,qrms,qtot) 0.136D-04 0.204D-04 0.273D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60769 DISTAN 0.115D-03 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.256D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.286D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Bounds 0.200D+00 0.200D+00 0.392D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.860 RED 0.657 PRED 0.738 NEXT 0.255 :INFO : DMIXM and Projections 0.200D+00 0.255D+00 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.528D-04 ANGLE= 11.7 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.138D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540613 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113676 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95397356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.698 -66.697 0.283 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.283 0.000 -66.697 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.283000000 0.000000000 -66.697000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90634 *10**21 V / m**2 V20 TOT/SRF= 0.78491 -0.02761 V22 TOT/SRF= -0.28506 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73823 0.00000 0.00000 -0.73823 0.00000 0.00000 0.00000 -0.16811 0.00000 0.00000 -0.16811 0.00000 0.00000 0.00000 0.90634 0.00000 0.00000 0.90634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62904 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94386 *10**21 V / m**2 V20 TOT/SRF= 0.81741 -0.02738 V22 TOT/SRF= -0.27227 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74420 0.00000 0.00000 -0.74420 0.00000 0.00000 0.00000 -0.19966 0.00000 0.00000 -0.19966 0.00000 0.00000 0.00000 0.94386 0.00000 0.00000 0.94386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57693 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47917 *10**21 V / m**2 V20 TOT/SRF= -0.21715 0.00132 V22 TOT/SRF= -0.35371 -0.00620 V22M TOT/SRF= 0.00746 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22834 0.00746 0.00000 -0.22842 0.00000 0.00000 0.00746 0.47909 0.00000 0.00000 0.47917 0.00000 0.00000 0.00000 -0.25074 0.00000 0.00000 -0.25074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0105 0.0000 -0.0105 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04659 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.82434 *10**21 V / m**2 V20 TOT/SRF= 3.81626 0.02135 V22 TOT/SRF= -6.62102 -0.03673 V22M TOT/SRF= -0.00121 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82434 -0.00121 0.00000 -8.82434 0.00000 0.00000 -0.00121 4.41770 0.00000 0.00000 4.41770 0.00000 0.00000 0.00000 4.40664 0.00000 0.00000 4.40664 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.800 -457.800 0.478 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751824E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751380E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436394E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436394E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156983E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156983E-04 :DEN : DENSITY INTEGRALS = -24452.62233142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13582 -0.35754 -0.77828 v5,v5c,v5x -1.13582 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840867 -3.3831875 -3.3824452 -3.3818137 -3.3783299 :EIG00006: -3.3775241 -3.3766302 -3.3761474 -3.3731251 -3.3725441 :EIG00011: -3.3724079 -3.3718674 -2.0352900 -2.0352057 -2.0350984 :EIG00016: -2.0350729 -2.0350664 -2.0349943 -2.0349300 -2.0349222 :EIG00021: -2.0349113 -2.0349051 -2.0346945 -2.0346919 -2.0342040 :EIG00026: -2.0341949 -2.0341273 -2.0339914 -2.0339286 -2.0338856 :EIG00031: -2.0338065 -2.0337867 -1.4880570 -1.4785094 -0.4308211 :EIG00036: -0.4302711 -0.4252721 -0.3857282 -0.3800705 -0.3800694 :EIG00041: -0.3408369 -0.2408104 -0.2234657 -0.2035701 0.1555310 :EIG00046: 0.1718847 0.1821673 0.2745704 0.2866142 0.2878226 :EIG00051: 0.2959190 0.2993293 0.3257077 0.3388695 0.3549167 :EIG00056: 0.3551224 0.3706580 0.3715342 0.3837688 0.3883299 :EIG00061: 0.4292205 0.4317538 0.4341710 0.4406904 0.4530134 :EIG00066: 0.4547963 0.4723031 0.4734034 0.4923596 0.4932872 :EIG00071: 0.5145654 0.5361361 0.5458548 0.5885022 0.6942100 :EIG00076: 0.7004070 0.7012699 0.7541664 0.7671290 0.8232923 :EIG00081: 0.8283593 0.8541298 0.8793795 0.9344072 0.9346292 :EIG00086: 0.9373232 0.9406774 0.9519295 0.9728168 0.9808921 :EIG00091: 1.0276384 1.0998059 1.0999026 1.1028862 1.1055392 :EIG00096: 1.1244065 1.1337733 1.1540452 1.1548742 1.1566681 :EIG00101: 1.1600700 1.1623832 1.1624108 1.1745462 1.1781477 :EIG00106: 1.1811150 1.1891737 1.2084203 1.2086497 1.2380983 :EIG00111: 1.2607397 1.2729289 1.3131594 1.3778672 1.3778798 :EIG00116: 1.4453254 1.4467956 1.4824613 1.5007715 1.5062349 :EIG00121: 1.5100093 1.5310425 1.5427231 1.5611753 1.5614628 :EIG00126: 1.5636256 1.6007476 1.6143120 1.6343792 1.6399953 :EIG00131: 1.7240762 1.7312554 1.7608731 1.7964057 1.8694390 :EIG00136: 1.8804431 1.9240340 1.9358052 1.9374626 1.9983600 :EIG00141: 1.9985004 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387140 0.417526 2.00000000 :BAN00061: 61 0.399918 0.432312 2.00000000 :BAN00062: 62 0.414259 0.435310 2.00000000 :BAN00063: 63 0.416457 0.449215 2.00000000 :BAN00064: 64 0.417639 0.454481 2.00000000 :BAN00065: 65 0.425478 0.469711 2.00000000 :BAN00066: 66 0.426951 0.472352 2.00000000 :BAN00067: 67 0.436956 0.479892 2.00000000 :BAN00068: 68 0.437588 0.495862 1.93464607 :BAN00069: 69 0.478093 0.570003 0.06346801 :BAN00070: 70 0.483577 0.574837 0.00187348 :BAN00071: 71 0.508279 0.598998 0.00000000 :BAN00072: 72 0.514548 0.605193 0.00000000 :BAN00073: 73 0.535786 0.632174 0.00000000 :BAN00074: 74 0.545777 0.634501 0.00000000 :BAN00075: 75 0.585288 0.694210 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48426 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3098 0.0264 2.1515 2.1556 2.1234 1.1373 1.0607 1.0300 1.1015 0.9802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2341 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.76767 0.35502 0.41265 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940497 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0884 0.0263 2.1550 2.1503 2.1209 1.4399 1.2893 1.5157 1.3997 1.4438 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0128 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.63951 -0.88016 1.51967 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812167 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587510.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5699 0.2900 0.0575 0.3936 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19509 2.76503 0.47404 -0.27895 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059226 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0442 0.0408 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1994 0.3434 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76170 -0.85790 4.38613 4.37557 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905410170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138173159 Ry :2S 001: 2S -59.078214623 Ry :2PP001: 2P* -50.879488497 Ry :2P 001: 2P -49.964347351 Ry :3S 001: 3S -5.842552510 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137781988 Ry :2S 002: 2S -59.077686132 Ry :2PP002: 2P* -50.878977591 Ry :2P 002: 2P -49.963834959 Ry :3S 002: 3S -5.841999690 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.184 391.184 -0.286 0.000 :1S 003: 1S -858.597104595 Ry :2S 003: 2S -108.076674598 Ry :2PP003: 2P* -96.557175663 Ry :2P 003: 2P -93.875408163 Ry :3S 003: 3S -12.950612935 Ry :3PP003: 3P* -9.080200436 Ry :3P 003: 3P -8.710204039 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446208891 Ry :2S 004: 2S -430.952387587 Ry :2PP004: 2P* -406.070332061 Ry :2P 004: 2P -378.049102125 Ry :3S 004: 3S -90.137236431 Ry :3PP004: 3P* -79.674794491 Ry :3P 004: 3P -74.261328701 Ry :3DD004: 3D* -55.838194128 Ry :3D 004: 3D -54.682897998 Ry :4S 004: 4S -16.849628456 Ry :4PP004: 4P* -13.046126005 Ry :4P 004: 4P -11.908642483 Ry :4DD004: 4D* -5.687347725 Ry :4D 004: 4D -5.494248815 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102356 0.000000 14798.375463 14804.477819 :RTO002: 2 6.099634 0.000000 14798.376055 14804.475689 :RTO003: 3 40.485944 0.000000 34820.811296 34861.297239 :RTO004: 4 272.519587 0.000000 320142.195846 320414.715433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4104687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113655 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567749 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98475 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540613 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113676 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000022 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000420 for atom 1 spin 1) 0.0000118 :BIG check (qbig,qrms,qtot) 0.140D-04 0.137D-04 0.118D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60800 DISTAN 0.302D-04 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.186D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Bounds 0.295D+00 0.200D+00 0.440D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.896 RED 0.678 PRED 0.255 NEXT 0.228 :INFO : DMIXM and Projections 0.200D+00 0.228D+00 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.141D-04 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.385D-04 |PRATT|= 0.936D-04 ANGLE= 49.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113679 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95397231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.616 -66.616 0.192 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.192 0.000 -66.616 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.192000000 0.000000000 -66.616000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90609 *10**21 V / m**2 V20 TOT/SRF= 0.78470 -0.02761 V22 TOT/SRF= -0.28514 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73819 0.00000 0.00000 -0.73819 0.00000 0.00000 0.00000 -0.16790 0.00000 0.00000 -0.16790 0.00000 0.00000 0.00000 0.90609 0.00000 0.00000 0.90609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62940 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94413 *10**21 V / m**2 V20 TOT/SRF= 0.81764 -0.02738 V22 TOT/SRF= -0.27228 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74435 0.00000 0.00000 -0.74435 0.00000 0.00000 0.00000 -0.19979 0.00000 0.00000 -0.19979 0.00000 0.00000 0.00000 0.94413 0.00000 0.00000 0.94413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57678 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47926 *10**21 V / m**2 V20 TOT/SRF= -0.21716 0.00132 V22 TOT/SRF= -0.35380 -0.00620 V22M TOT/SRF= 0.00742 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22842 0.00742 0.00000 -0.22850 0.00000 0.00000 0.00742 0.47918 0.00000 0.00000 0.47926 0.00000 0.00000 0.00000 -0.25076 0.00000 0.00000 -0.25076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0105 0.0000 -0.0105 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04645 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.82430 *10**21 V / m**2 V20 TOT/SRF= 3.81627 0.02135 V22 TOT/SRF= -6.62098 -0.03673 V22M TOT/SRF= -0.00129 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82430 -0.00129 0.00000 -8.82430 0.00000 0.00000 -0.00129 4.41765 0.00000 0.00000 4.41765 0.00000 0.00000 0.00000 4.40665 0.00000 0.00000 4.40665 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.806 -457.806 0.475 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751377E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436400E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157004E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157004E-04 :DEN : DENSITY INTEGRALS = -24452.62246281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13582 -0.35754 -0.77828 v5,v5c,v5x -1.13582 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840854 -3.3831864 -3.3824439 -3.3818124 -3.3783285 :EIG00006: -3.3775230 -3.3766290 -3.3761462 -3.3731231 -3.3725421 :EIG00011: -3.3724073 -3.3718668 -2.0352905 -2.0352061 -2.0350988 :EIG00016: -2.0350733 -2.0350669 -2.0349946 -2.0349304 -2.0349226 :EIG00021: -2.0349117 -2.0349055 -2.0346949 -2.0346922 -2.0342044 :EIG00026: -2.0341953 -2.0341277 -2.0339918 -2.0339290 -2.0338860 :EIG00031: -2.0338069 -2.0337871 -1.4880567 -1.4785091 -0.4308208 :EIG00036: -0.4302708 -0.4252719 -0.3857279 -0.3800702 -0.3800691 :EIG00041: -0.3408374 -0.2408108 -0.2234662 -0.2035705 0.1555308 :EIG00046: 0.1718845 0.1821671 0.2745707 0.2866146 0.2878230 :EIG00051: 0.2959188 0.2993292 0.3257084 0.3388696 0.3549168 :EIG00056: 0.3551224 0.3706584 0.3715348 0.3837696 0.3883305 :EIG00061: 0.4292211 0.4317535 0.4341718 0.4406911 0.4530144 :EIG00066: 0.4547973 0.4723041 0.4734038 0.4923601 0.4932878 :EIG00071: 0.5145665 0.5361370 0.5458557 0.5885023 0.6942099 :EIG00076: 0.7004072 0.7012702 0.7541662 0.7671292 0.8232925 :EIG00081: 0.8283594 0.8541299 0.8793796 0.9344072 0.9346292 :EIG00086: 0.9373231 0.9406775 0.9519297 0.9728168 0.9808922 :EIG00091: 1.0276385 1.0998062 1.0999029 1.1028865 1.1055391 :EIG00096: 1.1244068 1.1337736 1.1540456 1.1548744 1.1566684 :EIG00101: 1.1600703 1.1623834 1.1624110 1.1745463 1.1781480 :EIG00106: 1.1811154 1.1891740 1.2084201 1.2086495 1.2380984 :EIG00111: 1.2607396 1.2729287 1.3131593 1.3778671 1.3778798 :EIG00116: 1.4453253 1.4467954 1.4824610 1.5007713 1.5062348 :EIG00121: 1.5100090 1.5310423 1.5427229 1.5611754 1.5614629 :EIG00126: 1.5636256 1.6007474 1.6143121 1.6343790 1.6399949 :EIG00131: 1.7240761 1.7312555 1.7608731 1.7964054 1.8694388 :EIG00136: 1.8804428 1.9240339 1.9358048 1.9374625 1.9983599 :EIG00141: 1.9985003 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387141 0.417527 2.00000000 :BAN00061: 61 0.399919 0.432312 2.00000000 :BAN00062: 62 0.414259 0.435311 2.00000000 :BAN00063: 63 0.416457 0.449216 2.00000000 :BAN00064: 64 0.417640 0.454482 2.00000000 :BAN00065: 65 0.425479 0.469712 2.00000000 :BAN00066: 66 0.426952 0.472353 2.00000000 :BAN00067: 67 0.436957 0.479893 2.00000000 :BAN00068: 68 0.437589 0.495862 1.93464475 :BAN00069: 69 0.478094 0.570004 0.06346541 :BAN00070: 70 0.483577 0.574838 0.00187337 :BAN00071: 71 0.508280 0.598998 0.00000000 :BAN00072: 72 0.514550 0.605193 0.00000000 :BAN00073: 73 0.535787 0.632174 0.00000000 :BAN00074: 74 0.545777 0.634502 0.00000000 :BAN00075: 75 0.585288 0.694210 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48426 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4305 5.3098 0.0264 2.1515 2.1556 2.1234 1.1373 1.0607 1.0300 1.1015 0.9802 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3685 0.2884 5.2341 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.76775 0.35483 0.41292 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.940502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4263 7.0884 0.0263 2.1550 2.1503 2.1209 1.4399 1.2893 1.5157 1.3997 1.4438 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2546 0.3643 0.2893 7.0128 0.3998 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.63951 -0.88004 1.51955 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587510.0171 0.0103 0.5290 0.5278 0.5307 2.0046 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5699 0.2900 0.0575 0.3936 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19511 2.76507 0.47406 -0.27895 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059226 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2047 0.0241 1.6554 1.6432 1.6432 0.0442 0.0409 0.0469 0.0460 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1904 0.2849 0.1994 0.3434 0.0232 0.3945 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76165 -0.85792 4.38611 4.37554 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905374667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2127454904 = 26.5466936905 sum_i Sigma_oo(i)*n(i)/2= 83.1053863241 *n/2= 83.4436262126 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1623438639 = 26.5396483205 sum_i Sigma_oo(i)*n(i)/2= 83.0480833476 *n/2= 83.4200250027 :EORB -1.24779568795 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138170017 Ry :2S 001: 2S -59.078211249 Ry :2PP001: 2P* -50.879485127 Ry :2P 001: 2P -49.964343981 Ry :3S 001: 3S -5.842550507 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137781040 Ry :2S 002: 2S -59.077685096 Ry :2PP002: 2P* -50.878976565 Ry :2P 002: 2P -49.963833933 Ry :3S 002: 3S -5.841998955 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.187 391.187 -0.284 0.000 :1S 003: 1S -858.597104441 Ry :2S 003: 2S -108.076674629 Ry :2PP003: 2P* -96.557175662 Ry :2P 003: 2P -93.875408167 Ry :3S 003: 3S -12.950613318 Ry :3PP003: 3P* -9.080200820 Ry :3P 003: 3P -8.710204430 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446208945 Ry :2S 004: 2S -430.952387606 Ry :2PP004: 2P* -406.070332090 Ry :2P 004: 2P -378.049102150 Ry :3S 004: 3S -90.137236334 Ry :3PP004: 3P* -79.674794399 Ry :3P 004: 3P -74.261328604 Ry :3DD004: 3D* -55.838194049 Ry :3D 004: 3D -54.682897917 Ry :4S 004: 4S -16.849628169 Ry :4PP004: 4P* -13.046125710 Ry :4P 004: 4P -11.908642177 Ry :4DD004: 4D* -5.687347400 Ry :4D 004: 4D -5.494248487 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.102358 0.000000 14798.375436 14804.477794 :RTO002: 2 6.099634 0.000000 14798.376048 14804.475682 :RTO003: 3 40.485955 0.000000 34820.811284 34861.297238 :RTO004: 4 272.519583 0.000000 320142.195869 320414.715452 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4104913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540538 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113690 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98475 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113679 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000207 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0000207 for atom 1 spin 1) 0.0000068 :BIG check (qbig,qrms,qtot) 0.691D-05 0.714D-05 0.677D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60802 DISTAN 0.223D-04 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.961D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Bounds 0.383D+00 0.200D+00 0.495D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.903 RED 0.523 PRED 0.228 NEXT 0.202 :INFO : DMIXM and Projections 0.200D+00 0.202D+00 :DIRP : |BROYD|= 0.329D-04 |PRATT|= 0.104D-04 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.490D-04 |PRATT|= 0.489D-04 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113689 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95396811 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.619 -66.619 0.191 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.191 0.000 -66.619 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.191000000 0.000000000 -66.619000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90576 *10**21 V / m**2 V20 TOT/SRF= 0.78441 -0.02761 V22 TOT/SRF= -0.28524 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73812 0.00000 0.00000 -0.73812 0.00000 0.00000 0.00000 -0.16764 0.00000 0.00000 -0.16764 0.00000 0.00000 0.00000 0.90576 0.00000 0.00000 0.90576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62983 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94439 *10**21 V / m**2 V20 TOT/SRF= 0.81786 -0.02738 V22 TOT/SRF= -0.27231 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74450 0.00000 0.00000 -0.74450 0.00000 0.00000 0.00000 -0.19988 0.00000 0.00000 -0.19988 0.00000 0.00000 0.00000 0.94439 0.00000 0.00000 0.94439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57669 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47939 *10**21 V / m**2 V20 TOT/SRF= -0.21721 0.00132 V22 TOT/SRF= -0.35391 -0.00620 V22M TOT/SRF= 0.00733 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22850 0.00733 0.00000 -0.22858 0.00000 0.00000 0.00733 0.47932 0.00000 0.00000 0.47939 0.00000 0.00000 0.00000 -0.25082 0.00000 0.00000 -0.25082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0104 0.0000 -0.0104 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04638 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.82421 *10**21 V / m**2 V20 TOT/SRF= 3.81629 0.02135 V22 TOT/SRF= -6.62087 -0.03673 V22M TOT/SRF= -0.00141 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82421 -0.00141 0.00000 -8.82421 0.00000 0.00000 -0.00141 4.41753 0.00000 0.00000 4.41753 0.00000 0.00000 0.00000 4.40667 0.00000 0.00000 4.40667 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.809 -457.809 0.473 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436409E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157055E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157055E-04 :DEN : DENSITY INTEGRALS = -24452.62257917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13582 -0.35754 -0.77828 v5,v5c,v5x -1.13582 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840843 -3.3831858 -3.3824429 -3.3818114 -3.3783274 :EIG00006: -3.3775225 -3.3766282 -3.3761454 -3.3731215 -3.3725404 :EIG00011: -3.3724070 -3.3718666 -2.0352901 -2.0352057 -2.0350985 :EIG00016: -2.0350730 -2.0350665 -2.0349943 -2.0349300 -2.0349222 :EIG00021: -2.0349113 -2.0349051 -2.0346945 -2.0346919 -2.0342040 :EIG00026: -2.0341950 -2.0341273 -2.0339914 -2.0339286 -2.0338857 :EIG00031: -2.0338065 -2.0337867 -1.4880565 -1.4785089 -0.4308207 :EIG00036: -0.4302707 -0.4252718 -0.3857277 -0.3800701 -0.3800690 :EIG00041: -0.3408375 -0.2408109 -0.2234663 -0.2035705 0.1555307 :EIG00046: 0.1718845 0.1821672 0.2745709 0.2866148 0.2878233 :EIG00051: 0.2959187 0.2993293 0.3257088 0.3388697 0.3549170 :EIG00056: 0.3551225 0.3706587 0.3715354 0.3837702 0.3883309 :EIG00061: 0.4292217 0.4317534 0.4341725 0.4406916 0.4530151 :EIG00066: 0.4547980 0.4723048 0.4734042 0.4923606 0.4932882 :EIG00071: 0.5145671 0.5361377 0.5458563 0.5885024 0.6942099 :EIG00076: 0.7004075 0.7012705 0.7541661 0.7671294 0.8232926 :EIG00081: 0.8283595 0.8541301 0.8793798 0.9344072 0.9346293 :EIG00086: 0.9373231 0.9406776 0.9519298 0.9728169 0.9808923 :EIG00091: 1.0276386 1.0998062 1.0999029 1.1028867 1.1055392 :EIG00096: 1.1244068 1.1337736 1.1540456 1.1548744 1.1566684 :EIG00101: 1.1600703 1.1623834 1.1624110 1.1745465 1.1781481 :EIG00106: 1.1811154 1.1891740 1.2084201 1.2086495 1.2380984 :EIG00111: 1.2607396 1.2729287 1.3131593 1.3778670 1.3778797 :EIG00116: 1.4453252 1.4467953 1.4824610 1.5007714 1.5062347 :EIG00121: 1.5100089 1.5310424 1.5427228 1.5611754 1.5614629 :EIG00126: 1.5636256 1.6007475 1.6143121 1.6343790 1.6399947 :EIG00131: 1.7240761 1.7312556 1.7608732 1.7964052 1.8694387 :EIG00136: 1.8804427 1.9240339 1.9358047 1.9374625 1.9983598 :EIG00141: 1.9985003 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387141 0.417528 2.00000000 :BAN00061: 61 0.399919 0.432313 2.00000000 :BAN00062: 62 0.414259 0.435311 2.00000000 :BAN00063: 63 0.416458 0.449217 2.00000000 :BAN00064: 64 0.417641 0.454483 2.00000000 :BAN00065: 65 0.425479 0.469713 2.00000000 :BAN00066: 66 0.426953 0.472354 2.00000000 :BAN00067: 67 0.436958 0.479893 2.00000000 :BAN00068: 68 0.437589 0.495863 1.93464328 :BAN00069: 69 0.478094 0.570004 0.06346461 :BAN00070: 70 0.483578 0.574838 0.00187341 :BAN00071: 71 0.508280 0.598999 0.00000000 :BAN00072: 72 0.514550 0.605194 0.00000000 :BAN00073: 73 0.535788 0.632175 0.00000000 :BAN00074: 74 0.545778 0.634502 0.00000000 :BAN00075: 75 0.585289 0.694210 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48426 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3263 0.0264 2.1516 2.1557 2.1235 1.1406 1.0643 1.0425 1.0994 0.9794 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2528 0.3687 0.2886 5.2506 0.4253 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03103 0.19069 0.84034 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914340 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4353 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2895 6.9861 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64012 -0.88426 1.52438 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5283 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2901 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20082 2.67734 0.43695 -0.23613 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059969 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78970 -0.83146 4.39275 4.39695 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905656302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138167792 Ry :2S 001: 2S -59.078208422 Ry :2PP001: 2P* -50.879482357 Ry :2P 001: 2P -49.964341206 Ry :3S 001: 3S -5.842548711 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137781380 Ry :2S 002: 2S -59.077685215 Ry :2PP002: 2P* -50.878976721 Ry :2P 002: 2P -49.963834086 Ry :3S 002: 3S -5.841998862 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.189 391.189 -0.283 0.000 :1S 003: 1S -858.597103255 Ry :2S 003: 2S -108.076673717 Ry :2PP003: 2P* -96.557174704 Ry :2P 003: 2P -93.875407214 Ry :3S 003: 3S -12.950612905 Ry :3PP003: 3P* -9.080200412 Ry :3P 003: 3P -8.710204031 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446209819 Ry :2S 004: 2S -430.952388412 Ry :2PP004: 2P* -406.070332915 Ry :2P 004: 2P -378.049102969 Ry :3S 004: 3S -90.137236927 Ry :3PP004: 3P* -79.674795004 Ry :3P 004: 3P -74.261329196 Ry :3DD004: 3D* -55.838194674 Ry :3D 004: 3D -54.682898538 Ry :4S 004: 4S -16.849628405 Ry :4PP004: 4P* -13.046125929 Ry :4P 004: 4P -11.908642374 Ry :4DD004: 4D* -5.687347555 Ry :4D 004: 4D -5.494248635 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103671 0.000000 14798.375419 14804.479090 :RTO002: 2 6.102103 0.000000 14798.376053 14804.478155 :RTO003: 3 40.487793 0.000000 34820.811266 34861.299059 :RTO004: 4 272.518812 0.000000 320142.195915 320414.714727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4182603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0716044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0665573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119995 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05675 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113689 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0138976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005949 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002628 :DIS : CHARGE DISTANCE ( 0.0138976 for atom 1 spin 1) 0.0050014 :BIG check (qbig,qrms,qtot) 0.463D-02 0.536D-02 0.500D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60807 DISTAN 0.234D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.686D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.289D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Bounds 0.100D+00 0.200D+00 0.271D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.885 RED ****** PRED 0.202 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.369D-02 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.541D-02 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.567D-03 |PRATT|= 0.179D-01 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113723 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94750532 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.620 -66.620 0.190 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.190 0.000 -66.620 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.190000000 0.000000000 -66.620000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90786 *10**21 V / m**2 V20 TOT/SRF= 0.78623 -0.02761 V22 TOT/SRF= -0.28491 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73884 0.00000 0.00000 -0.73884 0.00000 0.00000 0.00000 -0.16902 0.00000 0.00000 -0.16902 0.00000 0.00000 0.00000 0.90786 0.00000 0.00000 0.90786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62766 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94258 *10**21 V / m**2 V20 TOT/SRF= 0.81630 -0.02738 V22 TOT/SRF= -0.27004 -0.00092 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74133 0.00000 0.00000 -0.74133 0.00000 0.00000 0.00000 -0.20125 0.00000 0.00000 -0.20125 0.00000 0.00000 0.00000 0.94258 0.00000 0.00000 0.94258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57299 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47772 *10**21 V / m**2 V20 TOT/SRF= -0.21621 0.00133 V22 TOT/SRF= -0.35279 -0.00620 V22M TOT/SRF= 0.00838 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22796 0.00838 0.00000 -0.22806 0.00000 0.00000 0.00838 0.47762 0.00000 0.00000 0.47772 0.00000 0.00000 0.00000 -0.24966 0.00000 0.00000 -0.24966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0119 0.0000 -0.0119 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.7 :ETA003: ASYMM. ETA = 0.04522 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17406E+00 :EFG004: EFG = -8.82619 *10**21 V / m**2 V20 TOT/SRF= 3.81665 0.02135 V22 TOT/SRF= -6.62265 -0.03673 V22M TOT/SRF= 0.00039 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82619 0.00039 0.00000 -8.82619 0.00000 0.00000 0.00039 4.41910 0.00000 0.00000 4.41910 0.00000 0.00000 0.00000 4.40709 0.00000 0.00000 4.40709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.893 -457.893 0.595 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751470E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436208E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156253E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156253E-04 :DEN : DENSITY INTEGRALS = -24452.62251685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35753 -0.35753 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13581 -0.35753 -0.77828 v5,v5c,v5x -1.13581 -0.35753 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46410 0.19282 -0.65693 v5,v5c,v5x -0.46410 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840830 -3.3831838 -3.3824431 -3.3818116 -3.3783262 :EIG00006: -3.3775204 -3.3766286 -3.3761458 -3.3731176 -3.3725365 :EIG00011: -3.3724036 -3.3718632 -2.0352839 -2.0351996 -2.0350922 :EIG00016: -2.0350668 -2.0350603 -2.0349882 -2.0349240 -2.0349161 :EIG00021: -2.0349052 -2.0348990 -2.0346885 -2.0346858 -2.0341979 :EIG00026: -2.0341889 -2.0341211 -2.0339853 -2.0339225 -2.0338795 :EIG00031: -2.0338004 -2.0337806 -1.4880624 -1.4785148 -0.4308256 :EIG00036: -0.4302756 -0.4252761 -0.3857332 -0.3800753 -0.3800742 :EIG00041: -0.3408361 -0.2408089 -0.2234641 -0.2035695 0.1555311 :EIG00046: 0.1718852 0.1821672 0.2745713 0.2866164 0.2878242 :EIG00051: 0.2959191 0.2993298 0.3257086 0.3388707 0.3549181 :EIG00056: 0.3551236 0.3706586 0.3715377 0.3837716 0.3883319 :EIG00061: 0.4292239 0.4317545 0.4341755 0.4406918 0.4530170 :EIG00066: 0.4547989 0.4723055 0.4734045 0.4923615 0.4932886 :EIG00071: 0.5145670 0.5361383 0.5458581 0.5884998 0.6942110 :EIG00076: 0.7004088 0.7012714 0.7541654 0.7671279 0.8232904 :EIG00081: 0.8283578 0.8541301 0.8793793 0.9344045 0.9346263 :EIG00086: 0.9373210 0.9406761 0.9519260 0.9728148 0.9808916 :EIG00091: 1.0276349 1.0998010 1.0998976 1.1028821 1.1055387 :EIG00096: 1.1244015 1.1337674 1.1540391 1.1548696 1.1566617 :EIG00101: 1.1600648 1.1623778 1.1624054 1.1745431 1.1781410 :EIG00106: 1.1811081 1.1891675 1.2084200 1.2086490 1.2380940 :EIG00111: 1.2607395 1.2729288 1.3131578 1.3778641 1.3778767 :EIG00116: 1.4453244 1.4467947 1.4824601 1.5007718 1.5062324 :EIG00121: 1.5100085 1.5310420 1.5427210 1.5611722 1.5614595 :EIG00126: 1.5636251 1.6007479 1.6143091 1.6343799 1.6399939 :EIG00131: 1.7240748 1.7312530 1.7608724 1.7964044 1.8694372 :EIG00136: 1.8804418 1.9240321 1.9358034 1.9374617 1.9983581 :EIG00141: 1.9984984 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387142 0.417530 2.00000000 :BAN00061: 61 0.399921 0.432316 2.00000000 :BAN00062: 62 0.414261 0.435313 2.00000000 :BAN00063: 63 0.416460 0.449217 2.00000000 :BAN00064: 64 0.417642 0.454484 2.00000000 :BAN00065: 65 0.425481 0.469714 2.00000000 :BAN00066: 66 0.426955 0.472354 2.00000000 :BAN00067: 67 0.436960 0.479894 2.00000000 :BAN00068: 68 0.437590 0.495863 1.93463789 :BAN00069: 69 0.478095 0.570004 0.06348495 :BAN00070: 70 0.483578 0.574838 0.00187716 :BAN00071: 71 0.508281 0.598999 0.00000000 :BAN00072: 72 0.514550 0.605194 0.00000000 :BAN00073: 73 0.535790 0.632176 0.00000000 :BAN00074: 74 0.545779 0.634503 0.00000000 :BAN00075: 75 0.585290 0.694211 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3263 0.0264 2.1516 2.1557 2.1235 1.1406 1.0644 1.0425 1.0994 0.9794 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2528 0.3687 0.2886 5.2506 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03152 0.19019 0.84133 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4353 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2984 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2895 6.9861 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64105 -0.88405 1.52511 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813430 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5283 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2901 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20064 2.67725 0.43687 -0.23623 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059981 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78960 -0.83139 4.39274 4.39686 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905394459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138167698 Ry :2S 001: 2S -59.078207810 Ry :2PP001: 2P* -50.879481887 Ry :2P 001: 2P -49.964340724 Ry :3S 001: 3S -5.842546470 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137782221 Ry :2S 002: 2S -59.077685917 Ry :2PP002: 2P* -50.878977428 Ry :2P 002: 2P -49.963834788 Ry :3S 002: 3S -5.841997663 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.231 391.231 -0.336 0.000 :1S 003: 1S -858.597095068 Ry :2S 003: 2S -108.076666754 Ry :2PP003: 2P* -96.557167573 Ry :2P 003: 2P -93.875400105 Ry :3S 003: 3S -12.950606486 Ry :3PP003: 3P* -9.080194026 Ry :3P 003: 3P -8.710197699 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446219979 Ry :2S 004: 2S -430.952397911 Ry :2PP004: 2P* -406.070342483 Ry :2P 004: 2P -378.049112509 Ry :3S 004: 3S -90.137246105 Ry :3PP004: 3P* -79.674804207 Ry :3P 004: 3P -74.261338372 Ry :3DD004: 3D* -55.838203887 Ry :3D 004: 3D -54.682907744 Ry :4S 004: 4S -16.849636876 Ry :4PP004: 4P* -13.046134348 Ry :4P 004: 4P -11.908650735 Ry :4DD004: 4D* -5.687355722 Ry :4D 004: 4D -5.494256777 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103677 0.000000 14798.375423 14804.479100 :RTO002: 2 6.102093 0.000000 14798.376080 14804.478173 :RTO003: 3 40.487672 0.000000 34820.811225 34861.298897 :RTO004: 4 272.519098 0.000000 320142.196054 320414.715152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4183243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0715833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0665521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119909 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05675 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113723 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0138749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096530 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005911 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002696 :DIS : CHARGE DISTANCE ( 0.0138749 for atom 1 spin 1) 0.0049959 :BIG check (qbig,qrms,qtot) 0.462D-02 0.535D-02 0.500D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60743 DISTAN 0.232D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.685D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.286D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Bounds 0.100D+00 0.200D+00 0.579D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.858 RED 0.998 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.173D-02 :DIRP : |BROYD|= 0.543D-03 |PRATT|= 0.534D-02 ANGLE= 145.0 DEGREES :DIRB : |BROYD|= 0.647D-03 |PRATT|= 0.179D-01 ANGLE= 107.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257893 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113633 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94749953 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.663 -66.662 0.259 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.259 0.000 -66.662 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.259000000 0.000000000 -66.662000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90499 *10**21 V / m**2 V20 TOT/SRF= 0.78375 -0.02762 V22 TOT/SRF= -0.28553 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73802 0.00000 0.00000 -0.73802 0.00000 0.00000 0.00000 -0.16697 0.00000 0.00000 -0.16697 0.00000 0.00000 0.00000 0.90499 0.00000 0.00000 0.90499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63100 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94574 *10**21 V / m**2 V20 TOT/SRF= 0.81903 -0.02738 V22 TOT/SRF= -0.27258 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74545 0.00000 0.00000 -0.74545 0.00000 0.00000 0.00000 -0.20029 0.00000 0.00000 -0.20029 0.00000 0.00000 0.00000 0.94574 0.00000 0.00000 0.94574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57643 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47950 *10**21 V / m**2 V20 TOT/SRF= -0.21749 0.00132 V22 TOT/SRF= -0.35387 -0.00619 V22M TOT/SRF= 0.00697 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22830 0.00697 0.00000 -0.22837 0.00000 0.00000 0.00697 0.47943 0.00000 0.00000 0.47950 0.00000 0.00000 0.00000 -0.25113 0.00000 0.00000 -0.25113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04747 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.82393 *10**21 V / m**2 V20 TOT/SRF= 3.81638 0.02135 V22 TOT/SRF= -6.62055 -0.03673 V22M TOT/SRF= -0.00149 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82393 -0.00149 0.00000 -8.82393 0.00000 0.00000 -0.00149 4.41716 0.00000 0.00000 4.41716 0.00000 0.00000 0.00000 4.40677 0.00000 0.00000 4.40677 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00118 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.725 -457.725 0.376 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751987E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751327E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436422E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157189E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157189E-04 :DEN : DENSITY INTEGRALS = -24452.62262342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13583 -0.35754 -0.77828 v5,v5c,v5x -1.13583 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840880 -3.3831877 -3.3824447 -3.3818132 -3.3783312 :EIG00006: -3.3775242 -3.3766298 -3.3761469 -3.3731241 -3.3725430 :EIG00011: -3.3724113 -3.3718709 -2.0352906 -2.0352061 -2.0350990 :EIG00016: -2.0350735 -2.0350670 -2.0349945 -2.0349303 -2.0349226 :EIG00021: -2.0349117 -2.0349055 -2.0346948 -2.0346921 -2.0342043 :EIG00026: -2.0341953 -2.0341277 -2.0339919 -2.0339289 -2.0338861 :EIG00031: -2.0338069 -2.0337870 -1.4880531 -1.4785054 -0.4308178 :EIG00036: -0.4302677 -0.4252686 -0.3857239 -0.3800672 -0.3800659 :EIG00041: -0.3408375 -0.2408112 -0.2234666 -0.2035702 0.1555308 :EIG00046: 0.1718843 0.1821676 0.2745705 0.2866132 0.2878226 :EIG00051: 0.2959186 0.2993298 0.3257076 0.3388694 0.3549163 :EIG00056: 0.3551219 0.3706581 0.3715339 0.3837690 0.3883290 :EIG00061: 0.4292206 0.4317531 0.4341710 0.4406910 0.4530120 :EIG00066: 0.4547960 0.4723034 0.4734037 0.4923589 0.4932871 :EIG00071: 0.5145653 0.5361362 0.5458544 0.5885044 0.6942095 :EIG00076: 0.7004063 0.7012699 0.7541673 0.7671303 0.8232943 :EIG00081: 0.8283608 0.8541306 0.8793802 0.9344091 0.9346315 :EIG00086: 0.9373247 0.9406786 0.9519321 0.9728189 0.9808926 :EIG00091: 1.0276409 1.0998089 1.0999056 1.1028894 1.1055402 :EIG00096: 1.1244097 1.1337770 1.1540489 1.1548771 1.1566719 :EIG00101: 1.1600737 1.1623866 1.1624143 1.1745486 1.1781519 :EIG00106: 1.1811193 1.1891776 1.2084206 1.2086503 1.2381010 :EIG00111: 1.2607399 1.2729293 1.3131602 1.3778688 1.3778815 :EIG00116: 1.4453264 1.4467964 1.4824620 1.5007718 1.5062365 :EIG00121: 1.5100096 1.5310431 1.5427243 1.5611769 1.5614647 :EIG00126: 1.5636260 1.6007480 1.6143141 1.6343791 1.6399957 :EIG00131: 1.7240778 1.7312573 1.7608745 1.7964059 1.8694405 :EIG00136: 1.8804437 1.9240352 1.9358060 1.9374634 1.9983614 :EIG00141: 1.9985019 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387140 0.417527 2.00000000 :BAN00061: 61 0.399917 0.432311 2.00000000 :BAN00062: 62 0.414258 0.435310 2.00000000 :BAN00063: 63 0.416456 0.449215 2.00000000 :BAN00064: 64 0.417640 0.454481 2.00000000 :BAN00065: 65 0.425477 0.469711 2.00000000 :BAN00066: 66 0.426951 0.472352 2.00000000 :BAN00067: 67 0.436956 0.479891 2.00000000 :BAN00068: 68 0.437587 0.495862 1.93465139 :BAN00069: 69 0.478094 0.570004 0.06347455 :BAN00070: 70 0.483577 0.574838 0.00187407 :BAN00071: 71 0.508279 0.598998 0.00000000 :BAN00072: 72 0.514548 0.605193 0.00000000 :BAN00073: 73 0.535786 0.632174 0.00000000 :BAN00074: 74 0.545777 0.634501 0.00000000 :BAN00075: 75 0.585288 0.694210 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48426 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3264 0.0264 2.1516 2.1557 2.1235 1.1406 1.0644 1.0425 1.0994 0.9795 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2528 0.3687 0.2886 5.2506 0.4253 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03090 0.19033 0.84057 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4353 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2895 6.9861 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.63953 -0.88402 1.52356 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5283 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2900 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20088 2.67743 0.43694 -0.23606 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059961 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78977 -0.83153 4.39278 4.39699 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905730199 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138177609 Ry :2S 001: 2S -59.078215012 Ry :2PP001: 2P* -50.879489400 Ry :2P 001: 2P -49.964348209 Ry :3S 001: 3S -5.842551842 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137787886 Ry :2S 002: 2S -59.077690587 Ry :2PP002: 2P* -50.878982294 Ry :2P 002: 2P -49.963839642 Ry :3S 002: 3S -5.842001321 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.138 391.138 -0.225 0.000 :1S 003: 1S -858.597100036 Ry :2S 003: 2S -108.076671524 Ry :2PP003: 2P* -96.557172311 Ry :2P 003: 2P -93.875404847 Ry :3S 003: 3S -12.950613259 Ry :3PP003: 3P* -9.080200766 Ry :3P 003: 3P -8.710204427 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446206706 Ry :2S 004: 2S -430.952385343 Ry :2PP004: 2P* -406.070329848 Ry :2P 004: 2P -378.049099902 Ry :3S 004: 3S -90.137233697 Ry :3PP004: 3P* -79.674791782 Ry :3P 004: 3P -74.261325964 Ry :3DD004: 3D* -55.838191475 Ry :3D 004: 3D -54.682895335 Ry :4S 004: 4S -16.849624851 Ry :4PP004: 4P* -13.046122362 Ry :4P 004: 4P -11.908638788 Ry :4DD004: 4D* -5.687343945 Ry :4D 004: 4D -5.494245020 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103675 0.000000 14798.375516 14804.479191 :RTO002: 2 6.102100 0.000000 14798.376121 14804.478221 :RTO003: 3 40.487838 0.000000 34820.811188 34861.299026 :RTO004: 4 272.518686 0.000000 320142.195947 320414.714633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4181937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0716350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0665702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119988 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05675 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257893 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113633 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005992 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002567 :DIS : CHARGE DISTANCE ( 0.0139262 for atom 1 spin 1) 0.0050105 :BIG check (qbig,qrms,qtot) 0.464D-02 0.537D-02 0.501D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60827 DISTAN 0.234D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.687D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Bounds 0.998D-01 0.200D+00 0.422D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 2.823 RED 1.004 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.998D-01 0.237D-02 :DIRP : |BROYD|= 0.552D-04 |PRATT|= 0.530D-02 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.179D-01 ANGLE= 90.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540675 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113716 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94751494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.587 -66.587 0.151 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.151 0.000 -66.587 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.151000000 0.000000000 -66.587000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90474 *10**21 V / m**2 V20 TOT/SRF= 0.78353 -0.02761 V22 TOT/SRF= -0.28540 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73777 0.00000 0.00000 -0.73777 0.00000 0.00000 0.00000 -0.16697 0.00000 0.00000 -0.16697 0.00000 0.00000 0.00000 0.90474 0.00000 0.00000 0.90474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63090 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94474 *10**21 V / m**2 V20 TOT/SRF= 0.81817 -0.02738 V22 TOT/SRF= -0.27248 -0.00092 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74485 0.00000 0.00000 -0.74485 0.00000 0.00000 0.00000 -0.19989 0.00000 0.00000 -0.19989 0.00000 0.00000 0.00000 0.94474 0.00000 0.00000 0.94474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57684 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47981 *10**21 V / m**2 V20 TOT/SRF= -0.21738 0.00132 V22 TOT/SRF= -0.35423 -0.00619 V22M TOT/SRF= 0.00717 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22872 0.00717 0.00000 -0.22880 0.00000 0.00000 0.00717 0.47973 0.00000 0.00000 0.47981 0.00000 0.00000 0.00000 -0.25101 0.00000 0.00000 -0.25101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0101 0.0000 -0.0101 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04630 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.82384 *10**21 V / m**2 V20 TOT/SRF= 3.81623 0.02135 V22 TOT/SRF= -6.62054 -0.03673 V22M TOT/SRF= -0.00181 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82384 -0.00181 0.00000 -8.82384 0.00000 0.00000 -0.00181 4.41724 0.00000 0.00000 4.41724 0.00000 0.00000 0.00000 4.40660 0.00000 0.00000 4.40660 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.804 -457.804 0.501 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751358E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436456E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436456E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157221E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157221E-04 :DEN : DENSITY INTEGRALS = -24452.62258660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13583 -0.35754 -0.77828 v5,v5c,v5x -1.13583 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840893 -3.3831851 -3.3824455 -3.3818140 -3.3783327 :EIG00006: -3.3775214 -3.3766301 -3.3761473 -3.3731245 -3.3725436 :EIG00011: -3.3724071 -3.3718666 -2.0352872 -2.0352028 -2.0350956 :EIG00016: -2.0350701 -2.0350636 -2.0349914 -2.0349271 -2.0349193 :EIG00021: -2.0349084 -2.0349022 -2.0346916 -2.0346889 -2.0342011 :EIG00026: -2.0341921 -2.0341244 -2.0339885 -2.0339256 -2.0338827 :EIG00031: -2.0338036 -2.0337837 -1.4880571 -1.4785095 -0.4308211 :EIG00036: -0.4302711 -0.4252719 -0.3857280 -0.3800706 -0.3800694 :EIG00041: -0.3408367 -0.2408099 -0.2234653 -0.2035698 0.1555310 :EIG00046: 0.1718848 0.1821673 0.2745702 0.2866145 0.2878229 :EIG00051: 0.2959192 0.2993296 0.3257074 0.3388695 0.3549171 :EIG00056: 0.3551226 0.3706580 0.3715342 0.3837690 0.3883301 :EIG00061: 0.4292208 0.4317540 0.4341713 0.4406902 0.4530139 :EIG00066: 0.4547966 0.4723028 0.4734033 0.4923600 0.4932874 :EIG00071: 0.5145651 0.5361362 0.5458548 0.5885024 0.6942102 :EIG00076: 0.7004075 0.7012705 0.7541666 0.7671293 0.8232926 :EIG00081: 0.8283593 0.8541299 0.8793794 0.9344072 0.9346293 :EIG00086: 0.9373234 0.9406775 0.9519298 0.9728170 0.9808923 :EIG00091: 1.0276384 1.0998057 1.0999025 1.1028864 1.1055395 :EIG00096: 1.1244062 1.1337731 1.1540449 1.1548738 1.1566677 :EIG00101: 1.1600698 1.1623829 1.1624105 1.1745465 1.1781473 :EIG00106: 1.1811146 1.1891734 1.2084205 1.2086499 1.2380980 :EIG00111: 1.2607399 1.2729292 1.3131595 1.3778669 1.3778796 :EIG00116: 1.4453256 1.4467956 1.4824614 1.5007719 1.5062347 :EIG00121: 1.5100094 1.5310426 1.5427232 1.5611751 1.5614627 :EIG00126: 1.5636257 1.6007479 1.6143117 1.6343794 1.6399950 :EIG00131: 1.7240764 1.7312555 1.7608734 1.7964055 1.8694391 :EIG00136: 1.8804429 1.9240339 1.9358052 1.9374626 1.9983600 :EIG00141: 1.9985005 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387140 0.417527 2.00000000 :BAN00061: 61 0.399918 0.432312 2.00000000 :BAN00062: 62 0.414260 0.435310 2.00000000 :BAN00063: 63 0.416457 0.449215 2.00000000 :BAN00064: 64 0.417641 0.454481 2.00000000 :BAN00065: 65 0.425478 0.469711 2.00000000 :BAN00066: 66 0.426951 0.472351 2.00000000 :BAN00067: 67 0.436957 0.479892 2.00000000 :BAN00068: 68 0.437588 0.495862 1.93464917 :BAN00069: 69 0.478093 0.570003 0.06347588 :BAN00070: 70 0.483577 0.574837 0.00187496 :BAN00071: 71 0.508280 0.598998 0.00000000 :BAN00072: 72 0.514548 0.605193 0.00000000 :BAN00073: 73 0.535786 0.632174 0.00000000 :BAN00074: 74 0.545777 0.634502 0.00000000 :BAN00075: 75 0.585288 0.694210 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48426 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3264 0.0264 2.1516 2.1557 2.1235 1.1406 1.0644 1.0425 1.0994 0.9795 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3395 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2528 0.3687 0.2886 5.2507 0.4253 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03117 0.19030 0.84087 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4352 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2895 6.9860 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64006 -0.88430 1.52436 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813430 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5283 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2901 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20082 2.67709 0.43687 -0.23606 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059967 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78979 -0.83137 4.39277 4.39701 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905617662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138175487 Ry :2S 001: 2S -59.078215592 Ry :2PP001: 2P* -50.879489608 Ry :2P 001: 2P -49.964348450 Ry :3S 001: 3S -5.842554164 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137781285 Ry :2S 002: 2S -59.077684681 Ry :2PP002: 2P* -50.878976264 Ry :2P 002: 2P -49.963833623 Ry :3S 002: 3S -5.841997630 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.188 391.188 -0.302 0.000 :1S 003: 1S -858.597098089 Ry :2S 003: 2S -108.076669035 Ry :2PP003: 2P* -96.557169923 Ry :2P 003: 2P -93.875402446 Ry :3S 003: 3S -12.950609862 Ry :3PP003: 3P* -9.080197386 Ry :3P 003: 3P -8.710201083 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446212466 Ry :2S 004: 2S -430.952390923 Ry :2PP004: 2P* -406.070335469 Ry :2P 004: 2P -378.049105510 Ry :3S 004: 3S -90.137238970 Ry :3PP004: 3P* -79.674797070 Ry :3P 004: 3P -74.261331238 Ry :3DD004: 3D* -55.838196786 Ry :3D 004: 3D -54.682900641 Ry :4S 004: 4S -16.849629792 Ry :4PP004: 4P* -13.046127289 Ry :4P 004: 4P -11.908643696 Ry :4DD004: 4D* -5.687348802 Ry :4D 004: 4D -5.494249870 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103687 0.000000 14798.375466 14804.479153 :RTO002: 2 6.102091 0.000000 14798.376071 14804.478162 :RTO003: 3 40.487758 0.000000 34820.811214 34861.298972 :RTO004: 4 272.518842 0.000000 320142.196001 320414.714843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4182186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0716931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0664847 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119921 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05671 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540675 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113716 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139726 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005858 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002629 :DIS : CHARGE DISTANCE ( 0.0139726 for atom 1 spin 1) 0.0050016 :BIG check (qbig,qrms,qtot) 0.466D-02 0.537D-02 0.500D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60823 DISTAN 0.234D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.687D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.292D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Bounds 0.998D-01 0.200D+00 0.100D+03 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 2.924 RED 1.000 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.998D-01 0.613D-03 :DIRP : |BROYD|= 0.478D-04 |PRATT|= 0.548D-02 ANGLE= 45.6 DEGREES :DIRB : |BROYD|= 0.788D-04 |PRATT|= 0.179D-01 ANGLE= 73.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113701 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94751276 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.616 -66.616 0.199 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.199 0.000 -66.616 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.199000000 0.000000000 -66.616000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90536 *10**21 V / m**2 V20 TOT/SRF= 0.78407 -0.02761 V22 TOT/SRF= -0.28528 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73796 0.00000 0.00000 -0.73796 0.00000 0.00000 0.00000 -0.16741 0.00000 0.00000 -0.16741 0.00000 0.00000 0.00000 0.90536 0.00000 0.00000 0.90536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63019 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94422 *10**21 V / m**2 V20 TOT/SRF= 0.81772 -0.02738 V22 TOT/SRF= -0.27234 -0.00092 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74445 0.00000 0.00000 -0.74445 0.00000 0.00000 0.00000 -0.19977 0.00000 0.00000 -0.19977 0.00000 0.00000 0.00000 0.94422 0.00000 0.00000 0.94422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57686 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47957 *10**21 V / m**2 V20 TOT/SRF= -0.21728 0.00132 V22 TOT/SRF= -0.35405 -0.00620 V22M TOT/SRF= 0.00730 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22861 0.00730 0.00000 -0.22868 0.00000 0.00000 0.00730 0.47950 0.00000 0.00000 0.47957 0.00000 0.00000 0.00000 -0.25089 0.00000 0.00000 -0.25089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0103 0.0000 -0.0103 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04631 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.82407 *10**21 V / m**2 V20 TOT/SRF= 3.81626 0.02135 V22 TOT/SRF= -6.62076 -0.03673 V22M TOT/SRF= -0.00159 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82407 -0.00159 0.00000 -8.82407 0.00000 0.00000 -0.00159 4.41744 0.00000 0.00000 4.41744 0.00000 0.00000 0.00000 4.40664 0.00000 0.00000 4.40664 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.831 -457.830 0.500 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436430E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436430E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157129E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157129E-04 :DEN : DENSITY INTEGRALS = -24452.62247064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13583 -0.35754 -0.77828 v5,v5c,v5x -1.13583 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840864 -3.3831877 -3.3824452 -3.3818137 -3.3783296 :EIG00006: -3.3775243 -3.3766304 -3.3761476 -3.3731229 -3.3725418 :EIG00011: -3.3724083 -3.3718679 -2.0352887 -2.0352042 -2.0350970 :EIG00016: -2.0350716 -2.0350651 -2.0349928 -2.0349286 -2.0349208 :EIG00021: -2.0349099 -2.0349036 -2.0346931 -2.0346904 -2.0342026 :EIG00026: -2.0341935 -2.0341259 -2.0339900 -2.0339271 -2.0338842 :EIG00031: -2.0338051 -2.0337852 -1.4880567 -1.4785091 -0.4308205 :EIG00036: -0.4302705 -0.4252717 -0.3857278 -0.3800700 -0.3800689 :EIG00041: -0.3408369 -0.2408101 -0.2234655 -0.2035699 0.1555308 :EIG00046: 0.1718849 0.1821670 0.2745701 0.2866144 0.2878228 :EIG00051: 0.2959194 0.2993296 0.3257072 0.3388694 0.3549169 :EIG00056: 0.3551224 0.3706578 0.3715343 0.3837690 0.3883300 :EIG00061: 0.4292211 0.4317540 0.4341714 0.4406902 0.4530139 :EIG00066: 0.4547966 0.4723027 0.4734033 0.4923599 0.4932874 :EIG00071: 0.5145651 0.5361362 0.5458548 0.5885029 0.6942103 :EIG00076: 0.7004076 0.7012706 0.7541665 0.7671294 0.8232929 :EIG00081: 0.8283595 0.8541300 0.8793792 0.9344074 0.9346294 :EIG00086: 0.9373236 0.9406779 0.9519303 0.9728172 0.9808922 :EIG00091: 1.0276389 1.0998062 1.0999030 1.1028870 1.1055395 :EIG00096: 1.1244066 1.1337735 1.1540454 1.1548741 1.1566682 :EIG00101: 1.1600702 1.1623832 1.1624108 1.1745468 1.1781478 :EIG00106: 1.1811151 1.1891738 1.2084205 1.2086499 1.2380984 :EIG00111: 1.2607403 1.2729292 1.3131599 1.3778670 1.3778797 :EIG00116: 1.4453257 1.4467955 1.4824614 1.5007719 1.5062348 :EIG00121: 1.5100093 1.5310426 1.5427231 1.5611755 1.5614630 :EIG00126: 1.5636256 1.6007479 1.6143121 1.6343792 1.6399947 :EIG00131: 1.7240765 1.7312557 1.7608735 1.7964054 1.8694390 :EIG00136: 1.8804429 1.9240341 1.9358052 1.9374629 1.9983600 :EIG00141: 1.9985004 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387140 0.417527 2.00000000 :BAN00061: 61 0.399918 0.432312 2.00000000 :BAN00062: 62 0.414258 0.435311 2.00000000 :BAN00063: 63 0.416457 0.449215 2.00000000 :BAN00064: 64 0.417639 0.454481 2.00000000 :BAN00065: 65 0.425478 0.469711 2.00000000 :BAN00066: 66 0.426951 0.472351 2.00000000 :BAN00067: 67 0.436957 0.479892 2.00000000 :BAN00068: 68 0.437588 0.495862 1.93464057 :BAN00069: 69 0.478093 0.570004 0.06346663 :BAN00070: 70 0.483577 0.574838 0.00187341 :BAN00071: 71 0.508279 0.598998 0.00000000 :BAN00072: 72 0.514548 0.605194 0.00000000 :BAN00073: 73 0.535786 0.632174 0.00000000 :BAN00074: 74 0.545777 0.634502 0.00000000 :BAN00075: 75 0.585288 0.694210 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48426 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3263 0.0264 2.1516 2.1557 2.1235 1.1406 1.0644 1.0425 1.0994 0.9794 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2528 0.3687 0.2886 5.2506 0.4253 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03111 0.19056 0.84055 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4353 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2895 6.9861 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64025 -0.88431 1.52455 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5283 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2901 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20077 2.67732 0.43692 -0.23615 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059968 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78970 -0.83144 4.39274 4.39696 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905670518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138169436 Ry :2S 001: 2S -59.078210352 Ry :2PP001: 2P* -50.879484246 Ry :2P 001: 2P -49.964343098 Ry :3S 001: 3S -5.842550705 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137783857 Ry :2S 002: 2S -59.077687750 Ry :2PP002: 2P* -50.878979263 Ry :2P 002: 2P -49.963836627 Ry :3S 002: 3S -5.842000724 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.202 391.202 -0.300 0.000 :1S 003: 1S -858.597101845 Ry :2S 003: 2S -108.076672262 Ry :2PP003: 2P* -96.557173257 Ry :2P 003: 2P -93.875405766 Ry :3S 003: 3S -12.950611450 Ry :3PP003: 3P* -9.080198961 Ry :3P 003: 3P -8.710202583 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446211394 Ry :2S 004: 2S -430.952389893 Ry :2PP004: 2P* -406.070334421 Ry :2P 004: 2P -378.049104468 Ry :3S 004: 3S -90.137238155 Ry :3PP004: 3P* -79.674796245 Ry :3P 004: 3P -74.261330423 Ry :3DD004: 3D* -55.838195939 Ry :3D 004: 3D -54.682899798 Ry :4S 004: 4S -16.849629243 Ry :4PP004: 4P* -13.046126748 Ry :4P 004: 4P -11.908643168 Ry :4DD004: 4D* -5.687348293 Ry :4D 004: 4D -5.494249364 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103681 0.000000 14798.375420 14804.479101 :RTO002: 2 6.102106 0.000000 14798.376069 14804.478175 :RTO003: 3 40.487772 0.000000 34820.811265 34861.299037 :RTO004: 4 272.518834 0.000000 320142.195967 320414.714802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4182221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0716234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0665691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05675 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113701 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096690 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005881 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002627 :DIS : CHARGE DISTANCE ( 0.0139145 for atom 1 spin 1) 0.0050045 :BIG check (qbig,qrms,qtot) 0.464D-02 0.537D-02 0.500D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60815 DISTAN 0.234D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.687D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Bounds 0.999D-01 0.200D+00 0.100D+03 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.037 RED 0.999 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.999D-01 0.917D-03 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.569D-02 ANGLE= 45.3 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.180D-01 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113667 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94751269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.628 -66.628 0.200 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.200 0.000 -66.628 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.200000000 0.000000000 -66.628000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90647 *10**21 V / m**2 V20 TOT/SRF= 0.78503 -0.02761 V22 TOT/SRF= -0.28507 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73830 0.00000 0.00000 -0.73830 0.00000 0.00000 0.00000 -0.16817 0.00000 0.00000 -0.16817 0.00000 0.00000 0.00000 0.90647 0.00000 0.00000 0.90647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62896 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94375 *10**21 V / m**2 V20 TOT/SRF= 0.81731 -0.02738 V22 TOT/SRF= -0.27254 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74441 0.00000 0.00000 -0.74441 0.00000 0.00000 0.00000 -0.19933 0.00000 0.00000 -0.19933 0.00000 0.00000 0.00000 0.94375 0.00000 0.00000 0.94375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57757 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47929 *10**21 V / m**2 V20 TOT/SRF= -0.21727 0.00132 V22 TOT/SRF= -0.35377 -0.00620 V22M TOT/SRF= 0.00731 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22833 0.00731 0.00000 -0.22841 0.00000 0.00000 0.00731 0.47921 0.00000 0.00000 0.47929 0.00000 0.00000 0.00000 -0.25088 0.00000 0.00000 -0.25088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0103 0.0000 -0.0103 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04690 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17407E+00 :EFG004: EFG = -8.82419 *10**21 V / m**2 V20 TOT/SRF= 3.81629 0.02135 V22 TOT/SRF= -6.62086 -0.03673 V22M TOT/SRF= -0.00136 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82419 -0.00136 0.00000 -8.82419 0.00000 0.00000 -0.00136 4.41752 0.00000 0.00000 4.41752 0.00000 0.00000 0.00000 4.40667 0.00000 0.00000 4.40667 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.819 -457.819 0.473 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751364E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436400E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157071E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157071E-04 :DEN : DENSITY INTEGRALS = -24452.62257190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35754 -0.35754 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13582 -0.35754 -0.77828 v5,v5c,v5x -1.13582 -0.35754 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840828 -3.3831864 -3.3824422 -3.3818107 -3.3783258 :EIG00006: -3.3775232 -3.3766275 -3.3761446 -3.3731222 -3.3725413 :EIG00011: -3.3724057 -3.3718653 -2.0352917 -2.0352073 -2.0351001 :EIG00016: -2.0350746 -2.0350681 -2.0349959 -2.0349316 -2.0349238 :EIG00021: -2.0349130 -2.0349067 -2.0346961 -2.0346935 -2.0342056 :EIG00026: -2.0341966 -2.0341289 -2.0339931 -2.0339302 -2.0338873 :EIG00031: -2.0338082 -2.0337883 -1.4880558 -1.4785082 -0.4308199 :EIG00036: -0.4302699 -0.4252712 -0.3857270 -0.3800693 -0.3800681 :EIG00041: -0.3408374 -0.2408107 -0.2234662 -0.2035703 0.1555310 :EIG00046: 0.1718850 0.1821674 0.2745713 0.2866149 0.2878236 :EIG00051: 0.2959193 0.2993297 0.3257093 0.3388700 0.3549171 :EIG00056: 0.3551228 0.3706591 0.3715358 0.3837706 0.3883310 :EIG00061: 0.4292222 0.4317538 0.4341729 0.4406922 0.4530152 :EIG00066: 0.4547984 0.4723053 0.4734047 0.4923607 0.4932886 :EIG00071: 0.5145677 0.5361382 0.5458567 0.5885032 0.6942104 :EIG00076: 0.7004078 0.7012709 0.7541665 0.7671300 0.8232932 :EIG00081: 0.8283601 0.8541305 0.8793802 0.9344078 0.9346299 :EIG00086: 0.9373237 0.9406783 0.9519307 0.9728175 0.9808926 :EIG00091: 1.0276394 1.0998071 1.0999038 1.1028875 1.1055396 :EIG00096: 1.1244076 1.1337745 1.1540465 1.1548751 1.1566693 :EIG00101: 1.1600712 1.1623842 1.1624118 1.1745472 1.1781489 :EIG00106: 1.1811163 1.1891749 1.2084205 1.2086499 1.2380992 :EIG00111: 1.2607403 1.2729291 1.3131600 1.3778676 1.3778803 :EIG00116: 1.4453257 1.4467957 1.4824614 1.5007718 1.5062354 :EIG00121: 1.5100093 1.5310428 1.5427232 1.5611761 1.5614637 :EIG00126: 1.5636261 1.6007478 1.6143129 1.6343792 1.6399949 :EIG00131: 1.7240767 1.7312563 1.7608737 1.7964057 1.8694392 :EIG00136: 1.8804432 1.9240345 1.9358052 1.9374632 1.9983603 :EIG00141: 1.9985007 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387141 0.417528 2.00000000 :BAN00061: 61 0.399919 0.432313 2.00000000 :BAN00062: 62 0.414261 0.435312 2.00000000 :BAN00063: 63 0.416458 0.449217 2.00000000 :BAN00064: 64 0.417640 0.454483 2.00000000 :BAN00065: 65 0.425479 0.469713 2.00000000 :BAN00066: 66 0.426953 0.472354 2.00000000 :BAN00067: 67 0.436958 0.479894 2.00000000 :BAN00068: 68 0.437590 0.495863 1.93464644 :BAN00069: 69 0.478095 0.570004 0.06346998 :BAN00070: 70 0.483578 0.574838 0.00187408 :BAN00071: 71 0.508280 0.598999 0.00000000 :BAN00072: 72 0.514551 0.605194 0.00000000 :BAN00073: 73 0.535788 0.632175 0.00000000 :BAN00074: 74 0.545779 0.634502 0.00000000 :BAN00075: 75 0.585289 0.694210 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3263 0.0264 2.1516 2.1557 2.1235 1.1406 1.0643 1.0425 1.0994 0.9794 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2528 0.3687 0.2886 5.2506 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03074 0.19127 0.83947 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914340 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4353 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2895 6.9861 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64011 -0.88463 1.52475 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5283 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2901 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20083 2.67734 0.43697 -0.23614 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059968 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78972 -0.83144 4.39276 4.39695 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905680289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138165038 Ry :2S 001: 2S -59.078206782 Ry :2PP001: 2P* -50.879480558 Ry :2P 001: 2P -49.964339421 Ry :3S 001: 3S -5.842548301 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137777838 Ry :2S 002: 2S -59.077682638 Ry :2PP002: 2P* -50.878973987 Ry :2P 002: 2P -49.963831366 Ry :3S 002: 3S -5.841998246 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.195 391.195 -0.284 0.000 :1S 003: 1S -858.597107650 Ry :2S 003: 2S -108.076677343 Ry :2PP003: 2P* -96.557178473 Ry :2P 003: 2P -93.875410964 Ry :3S 003: 3S -12.950614672 Ry :3PP003: 3P* -9.080202161 Ry :3P 003: 3P -8.710205743 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446207964 Ry :2S 004: 2S -430.952386678 Ry :2PP004: 2P* -406.070331154 Ry :2P 004: 2P -378.049101217 Ry :3S 004: 3S -90.137235462 Ry :3PP004: 3P* -79.674793524 Ry :3P 004: 3P -74.261327731 Ry :3DD004: 3D* -55.838193170 Ry :3D 004: 3D -54.682897039 Ry :4S 004: 4S -16.849627335 Ry :4PP004: 4P* -13.046124876 Ry :4P 004: 4P -11.908641344 Ry :4DD004: 4D* -5.687346568 Ry :4D 004: 4D -5.494247654 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103671 0.000000 14798.375388 14804.479059 :RTO002: 2 6.102108 0.000000 14798.376010 14804.478118 :RTO003: 3 40.487812 0.000000 34820.811327 34861.299139 :RTO004: 4 272.518798 0.000000 320142.195861 320414.714658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4182531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0716059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0665574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120004 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05675 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113667 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0138997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005970 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002638 :DIS : CHARGE DISTANCE ( 0.0138997 for atom 1 spin 1) 0.0050028 :BIG check (qbig,qrms,qtot) 0.463D-02 0.536D-02 0.500D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60807 DISTAN 0.234D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.686D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.109 RED 0.999 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.778D-03 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.583D-02 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.180D-01 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4257139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94750621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.624 -66.624 0.189 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.189 0.000 -66.624 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.189000000 0.000000000 -66.624000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90647 *10**21 V / m**2 V20 TOT/SRF= 0.78502 -0.02761 V22 TOT/SRF= -0.28512 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73835 0.00000 0.00000 -0.73835 0.00000 0.00000 0.00000 -0.16812 0.00000 0.00000 -0.16812 0.00000 0.00000 0.00000 0.90647 0.00000 0.00000 0.90647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62907 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94450 *10**21 V / m**2 V20 TOT/SRF= 0.81796 -0.02737 V22 TOT/SRF= -0.27218 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74443 0.00000 0.00000 -0.74443 0.00000 0.00000 0.00000 -0.20008 0.00000 0.00000 -0.20008 0.00000 0.00000 0.00000 0.94450 0.00000 0.00000 0.94450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57634 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47912 *10**21 V / m**2 V20 TOT/SRF= -0.21700 0.00132 V22 TOT/SRF= -0.35376 -0.00620 V22M TOT/SRF= 0.00748 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22847 0.00748 0.00000 -0.22855 0.00000 0.00000 0.00748 0.47904 0.00000 0.00000 0.47912 0.00000 0.00000 0.00000 -0.25058 0.00000 0.00000 -0.25058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0106 0.0000 -0.0106 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04597 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17406E+00 :EFG004: EFG = -8.82446 *10**21 V / m**2 V20 TOT/SRF= 3.81630 0.02135 V22 TOT/SRF= -6.62111 -0.03673 V22M TOT/SRF= -0.00115 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82446 -0.00115 0.00000 -8.82446 0.00000 0.00000 -0.00115 4.41777 0.00000 0.00000 4.41777 0.00000 0.00000 0.00000 4.40668 0.00000 0.00000 4.40668 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00126 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.792 -457.792 0.459 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436375E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436375E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156892E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156892E-04 :DEN : DENSITY INTEGRALS = -24452.62273973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35753 -0.35753 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13582 -0.35753 -0.77828 v5,v5c,v5x -1.13582 -0.35753 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840808 -3.3831825 -3.3824396 -3.3818081 -3.3783238 :EIG00006: -3.3775191 -3.3766247 -3.3761419 -3.3731194 -3.3725383 :EIG00011: -3.3724048 -3.3718644 -2.0352909 -2.0352066 -2.0350993 :EIG00016: -2.0350738 -2.0350673 -2.0349952 -2.0349309 -2.0349231 :EIG00021: -2.0349122 -2.0349060 -2.0346954 -2.0346928 -2.0342049 :EIG00026: -2.0341958 -2.0341282 -2.0339923 -2.0339295 -2.0338865 :EIG00031: -2.0338074 -2.0337876 -1.4880582 -1.4785105 -0.4308227 :EIG00036: -0.4302727 -0.4252737 -0.3857295 -0.3800720 -0.3800709 :EIG00041: -0.3408387 -0.2408123 -0.2234675 -0.2035718 0.1555303 :EIG00046: 0.1718834 0.1821670 0.2745718 0.2866156 0.2878239 :EIG00051: 0.2959171 0.2993283 0.3257114 0.3388700 0.3549169 :EIG00056: 0.3551224 0.3706596 0.3715369 0.3837718 0.3883324 :EIG00061: 0.4292223 0.4317521 0.4341740 0.4406935 0.4530174 :EIG00066: 0.4548001 0.4723079 0.4734052 0.4923616 0.4932892 :EIG00071: 0.5145704 0.5361400 0.5458585 0.5884998 0.6942090 :EIG00076: 0.7004071 0.7012700 0.7541645 0.7671285 0.8232909 :EIG00081: 0.8283583 0.8541294 0.8793799 0.9344056 0.9346277 :EIG00086: 0.9373212 0.9406759 0.9519274 0.9728152 0.9808917 :EIG00091: 1.0276364 1.0998045 1.0999012 1.1028844 1.1055377 :EIG00096: 1.1244054 1.1337720 1.1540440 1.1548734 1.1566669 :EIG00101: 1.1600688 1.1623821 1.1624097 1.1745444 1.1781467 :EIG00106: 1.1811140 1.1891726 1.2084189 1.2086482 1.2380970 :EIG00111: 1.2607377 1.2729274 1.3131574 1.3778660 1.3778786 :EIG00116: 1.4453237 1.4467941 1.4824595 1.5007699 1.5062333 :EIG00121: 1.5100076 1.5310411 1.5427213 1.5611740 1.5614615 :EIG00126: 1.5636252 1.6007461 1.6143107 1.6343781 1.6399941 :EIG00131: 1.7240744 1.7312541 1.7608717 1.7964042 1.8694372 :EIG00136: 1.8804415 1.9240325 1.9358030 1.9374610 1.9983586 :EIG00141: 1.9984989 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387143 0.417529 2.00000000 :BAN00061: 61 0.399920 0.432315 2.00000000 :BAN00062: 62 0.414261 0.435312 2.00000000 :BAN00063: 63 0.416460 0.449219 2.00000000 :BAN00064: 64 0.417643 0.454485 2.00000000 :BAN00065: 65 0.425481 0.469716 2.00000000 :BAN00066: 66 0.426954 0.472357 2.00000000 :BAN00067: 67 0.436959 0.479896 2.00000000 :BAN00068: 68 0.437590 0.495864 1.93465206 :BAN00069: 69 0.478095 0.570003 0.06346731 :BAN00070: 70 0.483579 0.574837 0.00187468 :BAN00071: 71 0.508281 0.598998 0.00000000 :BAN00072: 72 0.514553 0.605193 0.00000000 :BAN00073: 73 0.535790 0.632175 0.00000000 :BAN00074: 74 0.545780 0.634502 0.00000000 :BAN00075: 75 0.585289 0.694209 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3263 0.0264 2.1516 2.1557 2.1235 1.1406 1.0643 1.0425 1.0994 0.9794 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2528 0.3687 0.2886 5.2505 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03096 0.19093 0.84003 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4353 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2896 6.9861 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64003 -0.88415 1.52418 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813447 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5284 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2901 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20087 2.67732 0.43699 -0.23612 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059974 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78970 -0.83148 4.39277 4.39693 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905617997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138164954 Ry :2S 001: 2S -59.078205623 Ry :2PP001: 2P* -50.879479563 Ry :2P 001: 2P -49.964338411 Ry :3S 001: 3S -5.842545710 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137777960 Ry :2S 002: 2S -59.077681339 Ry :2PP002: 2P* -50.878972884 Ry :2P 002: 2P -49.963830246 Ry :3S 002: 3S -5.841995651 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.178 391.178 -0.273 0.000 :1S 003: 1S -858.597103385 Ry :2S 003: 2S -108.076674057 Ry :2PP003: 2P* -96.557175004 Ry :2P 003: 2P -93.875407519 Ry :3S 003: 3S -12.950613716 Ry :3PP003: 3P* -9.080201230 Ry :3P 003: 3P -8.710204859 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446208917 Ry :2S 004: 2S -430.952387613 Ry :2PP004: 2P* -406.070332083 Ry :2P 004: 2P -378.049102148 Ry :3S 004: 3S -90.137236512 Ry :3PP004: 3P* -79.674794569 Ry :3P 004: 3P -74.261328783 Ry :3DD004: 3D* -55.838194201 Ry :3D 004: 3D -54.682898072 Ry :4S 004: 4S -16.849628685 Ry :4PP004: 4P* -13.046126247 Ry :4P 004: 4P -11.908642740 Ry :4DD004: 4D* -5.687348029 Ry :4D 004: 4D -5.494249125 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103654 0.000000 14798.375413 14804.479067 :RTO002: 2 6.102095 0.000000 14798.376034 14804.478129 :RTO003: 3 40.487792 0.000000 34820.811250 34861.299042 :RTO004: 4 272.518807 0.000000 320142.195826 320414.714633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4183439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0715724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0665273 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120075 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05675 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4257139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567811 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0138685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096264 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006010 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002640 :DIS : CHARGE DISTANCE ( 0.0138685 for atom 1 spin 1) 0.0049922 :BIG check (qbig,qrms,qtot) 0.462D-02 0.535D-02 0.499D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60785 DISTAN 0.233D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.684D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.317D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Bounds 0.100D+00 0.200D+00 0.802D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.169 RED 0.998 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.125D-02 :DIRP : |BROYD|= 0.857D-04 |PRATT|= 0.594D-02 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.978D-04 |PRATT|= 0.181D-01 ANGLE= 72.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4256993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540731 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113710 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567839 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94749092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.614 -66.614 0.186 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.186 0.000 -66.614 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.186000000 0.000000000 -66.614000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90689 *10**21 V / m**2 V20 TOT/SRF= 0.78539 -0.02761 V22 TOT/SRF= -0.28504 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73848 0.00000 0.00000 -0.73848 0.00000 0.00000 0.00000 -0.16841 0.00000 0.00000 -0.16841 0.00000 0.00000 0.00000 0.90689 0.00000 0.00000 0.90689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62860 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51370E+00 :EFG002: EFG = 0.94456 *10**21 V / m**2 V20 TOT/SRF= 0.81801 -0.02737 V22 TOT/SRF= -0.27214 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74442 0.00000 0.00000 -0.74442 0.00000 0.00000 0.00000 -0.20014 0.00000 0.00000 -0.20014 0.00000 0.00000 0.00000 0.94456 0.00000 0.00000 0.94456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57622 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29455E+00 :EFG003: EFG = 0.47896 *10**21 V / m**2 V20 TOT/SRF= -0.21689 0.00133 V22 TOT/SRF= -0.35366 -0.00620 V22M TOT/SRF= 0.00758 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22843 0.00758 0.00000 -0.22851 0.00000 0.00000 0.00758 0.47888 0.00000 0.00000 0.47896 0.00000 0.00000 0.00000 -0.25044 0.00000 0.00000 -0.25044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0107 0.0000 -0.0107 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04578 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17406E+00 :EFG004: EFG = -8.82459 *10**21 V / m**2 V20 TOT/SRF= 3.81629 0.02135 V22 TOT/SRF= -6.62126 -0.03673 V22M TOT/SRF= -0.00099 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82459 -0.00099 0.00000 -8.82459 0.00000 0.00000 -0.00099 4.41793 0.00000 0.00000 4.41793 0.00000 0.00000 0.00000 4.40667 0.00000 0.00000 4.40667 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00128 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.780 -457.779 0.442 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751396E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436359E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156797E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156797E-04 :DEN : DENSITY INTEGRALS = -24452.62266463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35753 -0.35753 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60394 -0.60394 :VZERO:v0,v0c,v0x -1.13581 -0.35753 -0.77828 v5,v5c,v5x -1.13581 -0.35753 -0.77828 :VZERY:v0,v0c,v0x -1.41364 -0.60394 -0.80970 v5,v5c,v5x -1.41364 -0.60394 -0.80970 :VZERX:v0,v0c,v0x -0.46411 0.19282 -0.65693 v5,v5c,v5x -0.46411 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840799 -3.3831814 -3.3824386 -3.3818071 -3.3783229 :EIG00006: -3.3775180 -3.3766236 -3.3761408 -3.3731193 -3.3725383 :EIG00011: -3.3724043 -3.3718639 -2.0352926 -2.0352083 -2.0351010 :EIG00016: -2.0350755 -2.0350690 -2.0349969 -2.0349326 -2.0349248 :EIG00021: -2.0349139 -2.0349077 -2.0346971 -2.0346945 -2.0342066 :EIG00026: -2.0341975 -2.0341299 -2.0339940 -2.0339312 -2.0338882 :EIG00031: -2.0338091 -2.0337893 -1.4880585 -1.4785108 -0.4308232 :EIG00036: -0.4302733 -0.4252743 -0.3857301 -0.3800725 -0.3800714 :EIG00041: -0.3408395 -0.2408133 -0.2234685 -0.2035726 0.1555299 :EIG00046: 0.1718827 0.1821667 0.2745719 0.2866156 0.2878238 :EIG00051: 0.2959162 0.2993276 0.3257122 0.3388697 0.3549164 :EIG00056: 0.3551220 0.3706598 0.3715372 0.3837720 0.3883327 :EIG00061: 0.4292221 0.4317513 0.4341740 0.4406940 0.4530179 :EIG00066: 0.4548005 0.4723089 0.4734054 0.4923616 0.4932892 :EIG00071: 0.5145714 0.5361405 0.5458590 0.5884987 0.6942083 :EIG00076: 0.7004065 0.7012693 0.7541636 0.7671280 0.8232901 :EIG00081: 0.8283578 0.8541288 0.8793798 0.9344050 0.9346270 :EIG00086: 0.9373203 0.9406751 0.9519265 0.9728144 0.9808912 :EIG00091: 1.0276356 1.0998041 1.0999008 1.1028836 1.1055369 :EIG00096: 1.1244052 1.1337717 1.1540438 1.1548733 1.1566668 :EIG00101: 1.1600685 1.1623820 1.1624095 1.1745436 1.1781466 :EIG00106: 1.1811139 1.1891724 1.2084181 1.2086474 1.2380967 :EIG00111: 1.2607366 1.2729266 1.3131566 1.3778656 1.3778783 :EIG00116: 1.4453229 1.4467935 1.4824588 1.5007690 1.5062328 :EIG00121: 1.5100069 1.5310404 1.5427206 1.5611736 1.5614610 :EIG00126: 1.5636248 1.6007452 1.6143102 1.6343774 1.6399938 :EIG00131: 1.7240735 1.7312534 1.7608708 1.7964036 1.8694364 :EIG00136: 1.8804409 1.9240319 1.9358022 1.9374602 1.9983580 :EIG00141: 1.9984983 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387143 0.417529 2.00000000 :BAN00061: 61 0.399921 0.432315 2.00000000 :BAN00062: 62 0.414262 0.435311 2.00000000 :BAN00063: 63 0.416461 0.449219 2.00000000 :BAN00064: 64 0.417644 0.454485 2.00000000 :BAN00065: 65 0.425481 0.469716 2.00000000 :BAN00066: 66 0.426954 0.472358 2.00000000 :BAN00067: 67 0.436959 0.479896 2.00000000 :BAN00068: 68 0.437591 0.495864 1.93465967 :BAN00069: 69 0.478096 0.570003 0.06347161 :BAN00070: 70 0.483579 0.574837 0.00187567 :BAN00071: 71 0.508281 0.598998 0.00000000 :BAN00072: 72 0.514554 0.605192 0.00000000 :BAN00073: 73 0.535790 0.632175 0.00000000 :BAN00074: 74 0.545781 0.634502 0.00000000 :BAN00075: 75 0.585289 0.694208 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3263 0.0264 2.1516 2.1557 2.1235 1.1406 1.0643 1.0425 1.0994 0.9794 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2528 0.3687 0.2886 5.2505 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03089 0.19110 0.83979 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0617 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4353 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2896 6.9861 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.63993 -0.88411 1.52404 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813451 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5284 0.5309 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3866 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2855 1.5712 0.2900 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20090 2.67729 0.43701 -0.23611 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059975 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2052 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7515 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.1999 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78972 -0.83149 4.39278 4.39693 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000008 :SUM : SUM OF EIGENVALUES = -157.905676707 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138165198 Ry :2S 001: 2S -59.078206094 Ry :2PP001: 2P* -50.879480024 Ry :2P 001: 2P -49.964338873 Ry :3S 001: 3S -5.842545317 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137776374 Ry :2S 002: 2S -59.077679671 Ry :2PP002: 2P* -50.878971213 Ry :2P 002: 2P -49.963828575 Ry :3S 002: 3S -5.841994493 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.170 391.170 -0.262 0.000 :1S 003: 1S -858.597105770 Ry :2S 003: 2S -108.076676236 Ry :2PP003: 2P* -96.557177218 Ry :2P 003: 2P -93.875409728 Ry :3S 003: 3S -12.950615461 Ry :3PP003: 3P* -9.080202972 Ry :3P 003: 3P -8.710206592 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446207048 Ry :2S 004: 2S -430.952385875 Ry :2PP004: 2P* -406.070330312 Ry :2P 004: 2P -378.049100388 Ry :3S 004: 3S -90.137235136 Ry :3PP004: 3P* -79.674793174 Ry :3P 004: 3P -74.261327409 Ry :3DD004: 3D* -55.838192771 Ry :3D 004: 3D -54.682896649 Ry :4S 004: 4S -16.849627926 Ry :4PP004: 4P* -13.046125520 Ry :4P 004: 4P -11.908642053 Ry :4DD004: 4D* -5.687347433 Ry :4D 004: 4D -5.494248543 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103642 0.000000 14798.375425 14804.479067 :RTO002: 2 6.102093 0.000000 14798.376022 14804.478114 :RTO003: 3 40.487807 0.000000 34820.811266 34861.299073 :RTO004: 4 272.518769 0.000000 320142.195744 320414.714513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4183741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0715674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0665129 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120121 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05676 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4256993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540731 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113710 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0567839 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0138649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006052 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002635 :DIS : CHARGE DISTANCE ( 0.0138649 for atom 1 spin 1) 0.0049902 :BIG check (qbig,qrms,qtot) 0.462D-02 0.534D-02 0.499D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60773 DISTAN 0.233D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.684D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Bounds 0.100D+00 0.200D+00 0.365D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.072 RED 0.999 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.274D-02 :DIRP : |BROYD|= 0.532D-03 |PRATT|= 0.576D-02 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.650D-03 |PRATT|= 0.180D-01 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4254471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0541038 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113936 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94747948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.609 -66.609 0.180 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.180 0.000 -66.609 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.180000000 0.000000000 -66.609000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51355E+00 :EFG001: EFG = 0.90903 *10**21 V / m**2 V20 TOT/SRF= 0.78725 -0.02760 V22 TOT/SRF= -0.28472 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73924 0.00000 0.00000 -0.73924 0.00000 0.00000 0.00000 -0.16980 0.00000 0.00000 -0.16980 0.00000 0.00000 0.00000 0.90903 0.00000 0.00000 0.90903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62643 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51369E+00 :EFG002: EFG = 0.94512 *10**21 V / m**2 V20 TOT/SRF= 0.81850 -0.02737 V22 TOT/SRF= -0.27177 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74433 0.00000 0.00000 -0.74433 0.00000 0.00000 0.00000 -0.20079 0.00000 0.00000 -0.20079 0.00000 0.00000 0.00000 0.94512 0.00000 0.00000 0.94512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57510 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29454E+00 :EFG003: EFG = 0.47835 *10**21 V / m**2 V20 TOT/SRF= -0.21628 0.00133 V22 TOT/SRF= -0.35339 -0.00620 V22M TOT/SRF= 0.00775 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22853 0.00775 0.00000 -0.22861 0.00000 0.00000 0.00775 0.47826 0.00000 0.00000 0.47835 0.00000 0.00000 0.00000 -0.24973 0.00000 0.00000 -0.24973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0110 0.0000 -0.0110 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04416 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17405E+00 :EFG004: EFG = -8.82515 *10**21 V / m**2 V20 TOT/SRF= 3.81640 0.02135 V22 TOT/SRF= -6.62175 -0.03673 V22M TOT/SRF= -0.00040 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82515 -0.00040 0.00000 -8.82515 0.00000 0.00000 -0.00040 4.41835 0.00000 0.00000 4.41835 0.00000 0.00000 0.00000 4.40680 0.00000 0.00000 4.40680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.762 -457.762 0.450 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751436E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436237E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156370E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156370E-04 :DEN : DENSITY INTEGRALS = -24452.62412984 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35751 -0.35751 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60393 -0.60393 :VZERO:v0,v0c,v0x -1.13578 -0.35751 -0.77827 v5,v5c,v5x -1.13578 -0.35751 -0.77827 :VZERY:v0,v0c,v0x -1.41362 -0.60393 -0.80969 v5,v5c,v5x -1.41362 -0.60393 -0.80969 :VZERX:v0,v0c,v0x -0.46410 0.19282 -0.65693 v5,v5c,v5x -0.46410 0.19282 -0.65693 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840618 -3.3831672 -3.3824224 -3.3817909 -3.3783045 :EIG00006: -3.3775039 -3.3766078 -3.3761250 -3.3731068 -3.3725257 :EIG00011: -3.3723934 -3.3718530 -2.0352871 -2.0352029 -2.0350954 :EIG00016: -2.0350699 -2.0350634 -2.0349915 -2.0349272 -2.0349194 :EIG00021: -2.0349085 -2.0349023 -2.0346917 -2.0346891 -2.0342011 :EIG00026: -2.0341921 -2.0341243 -2.0339885 -2.0339258 -2.0338828 :EIG00031: -2.0338037 -2.0337839 -1.4880682 -1.4785205 -0.4308339 :EIG00036: -0.4302838 -0.4252839 -0.3857402 -0.3800830 -0.3800817 :EIG00041: -0.3408430 -0.2408169 -0.2234715 -0.2035763 0.1555281 :EIG00046: 0.1718787 0.1821662 0.2745761 0.2866198 0.2878277 :EIG00051: 0.2959103 0.2993246 0.3257233 0.3388718 0.3549173 :EIG00056: 0.3551228 0.3706639 0.3715452 0.3837803 0.3883391 :EIG00061: 0.4292264 0.4317473 0.4341822 0.4407028 0.4530286 :EIG00066: 0.4548109 0.4723234 0.4734107 0.4923667 0.4932942 :EIG00071: 0.5145861 0.5361514 0.5458700 0.5884871 0.6942059 :EIG00076: 0.7004065 0.7012691 0.7541569 0.7671240 0.8232824 :EIG00081: 0.8283524 0.8541261 0.8793805 0.9343972 0.9346190 :EIG00086: 0.9373117 0.9406679 0.9519151 0.9728067 0.9808885 :EIG00091: 1.0276249 1.0997947 1.0998913 1.1028723 1.1055310 :EIG00096: 1.1243967 1.1337618 1.1540340 1.1548662 1.1566569 :EIG00101: 1.1600593 1.1623734 1.1624010 1.1745340 1.1781369 :EIG00106: 1.1811041 1.1891631 1.2084133 1.2086425 1.2380882 :EIG00111: 1.2607290 1.2729218 1.3131486 1.3778594 1.3778719 :EIG00116: 1.4453166 1.4467884 1.4824527 1.5007639 1.5062257 :EIG00121: 1.5100012 1.5310357 1.5427139 1.5611661 1.5614534 :EIG00126: 1.5636233 1.6007404 1.6143026 1.6343745 1.6399906 :EIG00131: 1.7240658 1.7312460 1.7608646 1.7963981 1.8694293 :EIG00136: 1.8804349 1.9240251 1.9357947 1.9374533 1.9983516 :EIG00141: 1.9984919 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387149 0.417534 2.00000000 :BAN00061: 61 0.399927 0.432324 2.00000000 :BAN00062: 62 0.414270 0.435315 2.00000000 :BAN00063: 63 0.416471 0.449229 2.00000000 :BAN00064: 64 0.417654 0.454496 2.00000000 :BAN00065: 65 0.425490 0.469729 2.00000000 :BAN00066: 66 0.426963 0.472372 2.00000000 :BAN00067: 67 0.436967 0.479906 2.00000000 :BAN00068: 68 0.437598 0.495868 1.93466660 :BAN00069: 69 0.478101 0.570001 0.06345635 :BAN00070: 70 0.483585 0.574835 0.00187705 :BAN00071: 71 0.508285 0.598997 0.00000000 :BAN00072: 72 0.514569 0.605191 0.00000000 :BAN00073: 73 0.535801 0.632177 0.00000000 :BAN00074: 74 0.545792 0.634504 0.00000000 :BAN00075: 75 0.585294 0.694206 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48427 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4307 5.3260 0.0264 2.1516 2.1557 2.1235 1.1406 1.0643 1.0424 1.0994 0.9794 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0880 -0.2985 6.0620 -3.3394 0.0757 -0.2820 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2528 0.3687 0.2887 5.2503 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03056 0.19198 0.83858 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.914259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4265 7.0616 0.0264 2.1551 2.1505 2.1210 1.4390 1.2836 1.5117 1.3921 1.4352 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2551 0.3646 0.2895 6.9860 0.3997 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.63991 -0.88363 1.52354 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813477 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588710.0172 0.0103 0.5294 0.5284 0.5310 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2593 0.0175 -0.3867 9.9597 -2.0345 0.0004 -1.5519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2855 1.5712 0.2901 0.0575 0.3936 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20105 2.67734 0.43719 -0.23614 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060005 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0461 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4801 4.7514 -0.3979 0.0053 -0.2758 0.0009 -0.2766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1905 0.2849 0.2000 0.3433 0.0232 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78949 -0.83157 4.39278 4.39671 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905080968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138146046 Ry :2S 001: 2S -59.078184857 Ry :2PP001: 2P* -50.879459003 Ry :2P 001: 2P -49.964317836 Ry :3S 001: 3S -5.842527880 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137766424 Ry :2S 002: 2S -59.077666322 Ry :2PP002: 2P* -50.878958281 Ry :2P 002: 2P -49.963815607 Ry :3S 002: 3S -5.841981388 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.161 391.161 -0.261 0.000 :1S 003: 1S -858.597090371 Ry :2S 003: 2S -108.076663751 Ry :2PP003: 2P* -96.557164211 Ry :2P 003: 2P -93.875396790 Ry :3S 003: 3S -12.950609245 Ry :3PP003: 3P* -9.080196847 Ry :3P 003: 3P -8.710200644 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446213025 Ry :2S 004: 2S -430.952391730 Ry :2PP004: 2P* -406.070336169 Ry :2P 004: 2P -378.049106243 Ry :3S 004: 3S -90.137241189 Ry :3PP004: 3P* -79.674799218 Ry :3P 004: 3P -74.261333467 Ry :3DD004: 3D* -55.838198786 Ry :3D 004: 3D -54.682902669 Ry :4S 004: 4S -16.849634718 Ry :4PP004: 4P* -13.046132369 Ry :4P 004: 4P -11.908648970 Ry :4DD004: 4D* -5.687354531 Ry :4D 004: 4D -5.494255667 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.103604 0.000000 14798.375324 14804.478927 :RTO002: 2 6.102058 0.000000 14798.376004 14804.478062 :RTO003: 3 40.487684 0.000000 34820.811047 34861.298730 :RTO004: 4 272.518936 0.000000 320142.195666 320414.714602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4187706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0713848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0664235 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120373 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05678 0.99984 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4254471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0541038 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8113936 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0568026 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0136889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0095143 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002727 :DIS : CHARGE DISTANCE ( 0.0136889 for atom 1 spin 1) 0.0049405 :BIG check (qbig,qrms,qtot) 0.456D-02 0.528D-02 0.494D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60693 DISTAN 0.231D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.675D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Bounds 0.102D+00 0.200D+00 0.737D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.016 RED 0.988 PRED 0.003 NEXT 0.136 :INFO : DMIXM and Projections 0.102D+00 0.136D+00 :DIRP : |BROYD|= 0.467D-01 |PRATT|= 0.567D-02 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.564D-01 |PRATT|= 0.180D-01 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4029796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0585896 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94742312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.601 -66.601 0.189 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.189 0.000 -66.601 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.189000000 0.000000000 -66.601000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE338:338. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51320E+00 :EFG001: EFG = 1.08964 *10**21 V / m**2 V20 TOT/SRF= 0.94365 -0.02717 V22 TOT/SRF= -0.25575 -0.00099 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80057 0.00000 0.00000 -0.80057 0.00000 0.00000 0.00000 -0.28906 0.00000 0.00000 -0.28906 0.00000 0.00000 0.00000 1.08964 0.00000 0.00000 1.08964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.46943 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51326E+00 :EFG002: EFG = 0.99308 *10**21 V / m**2 V20 TOT/SRF= 0.86003 -0.02692 V22 TOT/SRF= -0.24939 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74593 0.00000 0.00000 -0.74593 0.00000 0.00000 0.00000 -0.24715 0.00000 0.00000 -0.24715 0.00000 0.00000 0.00000 0.99308 0.00000 0.00000 0.99308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.50226 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29382E+00 :EFG003: EFG = 0.43049 *10**21 V / m**2 V20 TOT/SRF= -0.16306 0.00153 V22 TOT/SRF= -0.33561 -0.00622 V22M TOT/SRF= 0.02229 -0.00011 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24147 0.02229 0.00000 -0.24221 0.00000 0.00000 0.02229 0.42975 0.00000 0.00000 0.43049 0.00000 0.00000 0.00000 -0.18828 0.00000 0.00000 -0.18828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0332 0.0000 -0.0332 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.9 :ETA003: ASYMM. ETA = 0.12526 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17295E+00 :EFG004: EFG = -8.86593 *10**21 V / m**2 V20 TOT/SRF= 3.82253 0.02137 V22 TOT/SRF= -6.65884 -0.03678 V22M TOT/SRF= 0.04415 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86578 0.04415 0.00000 -8.86593 0.00000 0.00000 0.04415 4.45190 0.00000 0.00000 4.45205 0.00000 0.00000 0.00000 4.41388 0.00000 0.00000 4.41388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0033 0.0000 -0.0033 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.2 :ETA004: ASYMM. ETA = 0.00430 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.710 -456.710 0.069 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2731880E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2731880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426347E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426347E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2120520E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2120520E-04 :DEN : DENSITY INTEGRALS = -24452.70906165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35544 -0.35544 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60314 -0.60314 :VZERO:v0,v0c,v0x -1.13320 -0.35544 -0.77777 v5,v5c,v5x -1.13320 -0.35544 -0.77777 :VZERY:v0,v0c,v0x -1.41236 -0.60314 -0.80922 v5,v5c,v5x -1.41236 -0.60314 -0.80922 :VZERX:v0,v0c,v0x -0.46375 0.19287 -0.65662 v5,v5c,v5x -0.46375 0.19287 -0.65662 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3827193 -3.3820370 -3.3811943 -3.3805616 -3.3769364 :EIG00006: -3.3763854 -3.3753891 -3.3749059 -3.3722413 -3.3716580 :EIG00011: -3.3715735 -3.3710340 -2.0350592 -2.0349887 -2.0348676 :EIG00016: -2.0348419 -2.0348355 -2.0347784 -2.0347143 -2.0347048 :EIG00021: -2.0346942 -2.0346880 -2.0344784 -2.0344757 -2.0339864 :EIG00026: -2.0339741 -2.0339022 -2.0337671 -2.0337160 -2.0336655 :EIG00031: -2.0335895 -2.0335730 -1.4888384 -1.4792856 -0.4317046 :EIG00036: -0.4311452 -0.4260919 -0.3865742 -0.3809319 -0.3809198 :EIG00041: -0.3412334 -0.2412260 -0.2238329 -0.2039782 0.1552953 :EIG00046: 0.1714620 0.1820324 0.2748380 0.2868729 0.2880428 :EIG00051: 0.2953424 0.2989743 0.3265531 0.3389442 0.3548811 :EIG00056: 0.3550831 0.3709108 0.3720990 0.3843556 0.3887801 :EIG00061: 0.4294799 0.4313226 0.4347366 0.4413437 0.4538196 :EIG00066: 0.4555607 0.4734294 0.4737632 0.4926943 0.4936144 :EIG00071: 0.5157115 0.5369540 0.5466741 0.5874827 0.6939159 :EIG00076: 0.7003159 0.7011495 0.7535197 0.7667284 0.8225944 :EIG00081: 0.8278499 0.8538139 0.8793496 0.9337089 0.9339149 :EIG00086: 0.9365511 0.9400113 0.9509606 0.9721155 0.9805864 :EIG00091: 1.0267193 1.0990260 1.0991143 1.1019354 1.1049609 :EIG00096: 1.1237116 1.1329740 1.1532621 1.1542927 1.1558863 :EIG00101: 1.1593163 1.1616896 1.1617129 1.1737099 1.1773845 :EIG00106: 1.1803431 1.1884301 1.2079362 1.2081546 1.2373964 :EIG00111: 1.2600265 1.2724481 1.3124326 1.3773088 1.3773154 :EIG00116: 1.4447269 1.4462898 1.4818773 1.5002485 1.5055891 :EIG00121: 1.5094560 1.5305632 1.5420934 1.5605204 1.5607911 :EIG00126: 1.5634097 1.6002450 1.6136380 1.6340347 1.6396449 :EIG00131: 1.7233628 1.7305848 1.7602668 1.7958682 1.8687606 :EIG00136: 1.8798606 1.9234121 1.9351018 1.9368129 1.9977591 :EIG00141: 1.9978884 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387656 0.417901 2.00000000 :BAN00061: 61 0.400384 0.432941 2.00000000 :BAN00062: 62 0.414878 0.435518 2.00000000 :BAN00063: 63 0.417244 0.449975 2.00000000 :BAN00064: 64 0.418404 0.455244 2.00000000 :BAN00065: 65 0.426113 0.469917 2.00000000 :BAN00066: 66 0.427563 0.473494 2.00000000 :BAN00067: 67 0.437484 0.480652 2.00000000 :BAN00068: 68 0.438108 0.496167 1.93548088 :BAN00069: 69 0.478488 0.569789 0.06254388 :BAN00070: 70 0.483895 0.574611 0.00199204 :BAN00071: 71 0.508548 0.598867 0.00000000 :BAN00072: 72 0.515695 0.605013 0.00000000 :BAN00073: 73 0.536588 0.632263 0.00000000 :BAN00074: 74 0.546609 0.634610 0.00000000 :BAN00075: 75 0.585576 0.693916 0.00000000 Energy to separate low and high energystates: 0.10530 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48467 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3080 0.0264 2.1516 2.1557 2.1237 1.1380 1.0613 1.0365 1.0967 0.9753 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2988 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3691 0.2887 5.2325 0.4259 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.99825 0.27495 0.72331 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.909208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0563 0.0264 2.1552 2.1506 2.1212 1.4377 1.2817 1.5107 1.3919 1.4344 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2988 6.0619 -3.3380 0.0754 -0.2826 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3650 0.2896 6.9809 0.4004 0.0202 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.63277 -0.84585 1.47862 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815732 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5290 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2596 0.0175 -0.3877 9.9596 -2.0343 0.0004 -1.5537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2856 1.5735 0.2900 0.0577 0.3942 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21332 2.67888 0.45137 -0.23805 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062224 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2071 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4809 4.7512 -0.3988 0.0053 -0.2762 0.0009 -0.2771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2806 0.1908 0.2850 0.2018 0.3438 0.0234 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77363 -0.83789 4.39262 4.38101 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.872615708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.136865628 Ry :2S 001: 2S -59.076734268 Ry :2PP001: 2P* -50.878028156 Ry :2P 001: 2P -49.962885415 Ry :3S 001: 3S -5.841261923 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.136960374 Ry :2S 002: 2S -59.076581521 Ry :2PP002: 2P* -50.877907198 Ry :2P 002: 2P -49.962761608 Ry :3S 002: 3S -5.840946168 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.594 390.594 0.369 0.000 :1S 003: 1S -858.596252971 Ry :2S 003: 2S -108.076012185 Ry :2PP003: 2P* -96.556479835 Ry :2P 003: 2P -93.874716686 Ry :3S 003: 3S -12.950339004 Ry :3PP003: 3P* -9.079932934 Ry :3P 003: 3P -8.709945222 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446535016 Ry :2S 004: 2S -430.952713295 Ry :2PP004: 2P* -406.070655909 Ry :2P 004: 2P -378.049426494 Ry :3S 004: 3S -90.137599949 Ry :3PP004: 3P* -79.675156085 Ry :3P 004: 3P -74.261692740 Ry :3DD004: 3D* -55.838551304 Ry :3D 004: 3D -54.683255981 Ry :4S 004: 4S -16.850091409 Ry :4PP004: 4P* -13.046595810 Ry :4P 004: 4P -11.909120527 Ry :4DD004: 4D* -5.687847133 Ry :4D 004: 4D -5.494751322 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100015 0.000000 14798.369485 14804.469500 :RTO002: 2 6.099444 0.000000 14798.373849 14804.473293 :RTO003: 3 40.479101 0.000000 34820.797468 34861.276569 :RTO004: 4 272.526262 0.000000 320142.184039 320414.710302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4510089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0581664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8142421 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0592999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05821 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4029796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0568438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0585896 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013908 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007834 :DIS : CHARGE DISTANCE ( 0.0013908 for atom 3 spin 1) 0.0011744 :BIG check (qbig,qrms,qtot) 0.464D-03 0.847D-03 0.117D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53890 DISTAN 0.411D-02 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.751D-02 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.292D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.921 RED 0.119 PRED 0.136 NEXT 0.981 :INFO : DMIXM and Projections 0.102D+00 0.981D+00 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.980D-03 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.214D-02 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4015444 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565612 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0570156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134736 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0587037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94230350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.117 -66.116 0.438 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.438 0.000 -66.116 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.438000000 0.000000000 -66.116000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE339:339. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51313E+00 :EFG001: EFG = 1.08558 *10**21 V / m**2 V20 TOT/SRF= 0.94014 -0.02721 V22 TOT/SRF= -0.25586 -0.00099 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79865 0.00000 0.00000 -0.79865 0.00000 0.00000 0.00000 -0.28693 0.00000 0.00000 -0.28693 0.00000 0.00000 0.00000 1.08558 0.00000 0.00000 1.08558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.47137 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51319E+00 :EFG002: EFG = 0.99022 *10**21 V / m**2 V20 TOT/SRF= 0.85756 -0.02699 V22 TOT/SRF= -0.25118 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74629 0.00000 0.00000 -0.74629 0.00000 0.00000 0.00000 -0.24394 0.00000 0.00000 -0.24394 0.00000 0.00000 0.00000 0.99022 0.00000 0.00000 0.99022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.50731 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29377E+00 :EFG003: EFG = 0.43357 *10**21 V / m**2 V20 TOT/SRF= -0.16257 0.00153 V22 TOT/SRF= -0.33913 -0.00622 V22M TOT/SRF= 0.01993 -0.00011 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24527 0.01993 0.00000 -0.24585 0.00000 0.00000 0.01993 0.43299 0.00000 0.00000 0.43357 0.00000 0.00000 0.00000 -0.18772 0.00000 0.00000 -0.18772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0294 0.0000 -0.0294 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.7 :ETA003: ASYMM. ETA = 0.13407 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17293E+00 :EFG004: EFG = -8.86196 *10**21 V / m**2 V20 TOT/SRF= 3.82261 0.02136 V22 TOT/SRF= -6.65485 -0.03675 V22M TOT/SRF= 0.04024 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86184 0.04024 0.00000 -8.86196 0.00000 0.00000 0.04024 4.44787 0.00000 0.00000 4.44799 0.00000 0.00000 0.00000 4.41397 0.00000 0.00000 4.41397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0030 0.0000 -0.0030 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.2 :ETA004: ASYMM. ETA = 0.00384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.520 -457.520 0.252 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2733157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2733157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754140E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426184E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2120938E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2120938E-04 :DEN : DENSITY INTEGRALS = -24452.69069471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35541 -0.35541 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60310 -0.60310 :VZERO:v0,v0c,v0x -1.13315 -0.35541 -0.77774 v5,v5c,v5x -1.13315 -0.35541 -0.77774 :VZERY:v0,v0c,v0x -1.41229 -0.60310 -0.80920 v5,v5c,v5x -1.41229 -0.60310 -0.80920 :VZERX:v0,v0c,v0x -0.46374 0.19287 -0.65661 v5,v5c,v5x -0.46374 0.19287 -0.65661 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3827607 -3.3820539 -3.3812276 -3.3805950 -3.3769805 :EIG00006: -3.3763993 -3.3754185 -3.3749353 -3.3722918 -3.3717101 :EIG00011: -3.3715750 -3.3710340 -2.0351408 -2.0350708 -2.0349492 :EIG00016: -2.0349236 -2.0349172 -2.0348606 -2.0347966 -2.0347869 :EIG00021: -2.0347762 -2.0347701 -2.0345607 -2.0345580 -2.0340687 :EIG00026: -2.0340563 -2.0339842 -2.0338491 -2.0337982 -2.0337474 :EIG00031: -2.0336716 -2.0336552 -1.4888506 -1.4792975 -0.4317198 :EIG00036: -0.4311595 -0.4261169 -0.3865951 -0.3809457 -0.3809327 :EIG00041: -0.3412860 -0.2412750 -0.2238840 -0.2040244 0.1552456 :EIG00046: 0.1714207 0.1819814 0.2747946 0.2868316 0.2880000 :EIG00051: 0.2953025 0.2989298 0.3265114 0.3389011 0.3548348 :EIG00056: 0.3550367 0.3708654 0.3720650 0.3843219 0.3887392 :EIG00061: 0.4294510 0.4312765 0.4347072 0.4413070 0.4537862 :EIG00066: 0.4555256 0.4733959 0.4737252 0.4926553 0.4935745 :EIG00071: 0.5156764 0.5369206 0.5466401 0.5874546 0.6938745 :EIG00076: 0.7002791 0.7011114 0.7534711 0.7666896 0.8225620 :EIG00081: 0.8278140 0.8537723 0.8793008 0.9336734 0.9338786 :EIG00086: 0.9365177 0.9399772 0.9509410 0.9720805 0.9805397 :EIG00091: 1.0266943 1.0990085 1.0990964 1.1019190 1.1049196 :EIG00096: 1.1236917 1.1329567 1.1532492 1.1542687 1.1558722 :EIG00101: 1.1592972 1.1616673 1.1616905 1.1736839 1.1773694 :EIG00106: 1.1803306 1.1884142 1.2078922 1.2081099 1.2373724 :EIG00111: 1.2599900 1.2724064 1.3123991 1.3772704 1.3772769 :EIG00116: 1.4446862 1.4462421 1.4818304 1.5002032 1.5055462 :EIG00121: 1.5094065 1.5305188 1.5420476 1.5604849 1.5607551 :EIG00126: 1.5633586 1.6001986 1.6136028 1.6339848 1.6395853 :EIG00131: 1.7233205 1.7305454 1.7602242 1.7958151 1.8687104 :EIG00136: 1.8798096 1.9233698 1.9350516 1.9367706 1.9977099 :EIG00141: 1.9978387 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387622 0.417868 2.00000000 :BAN00061: 61 0.400348 0.432910 2.00000000 :BAN00062: 62 0.414874 0.435486 2.00000000 :BAN00063: 63 0.417209 0.449939 2.00000000 :BAN00064: 64 0.418370 0.455209 2.00000000 :BAN00065: 65 0.426081 0.469880 2.00000000 :BAN00066: 66 0.427531 0.473451 2.00000000 :BAN00067: 67 0.437452 0.480615 2.00000000 :BAN00068: 68 0.438085 0.496130 1.93543003 :BAN00069: 69 0.478450 0.569751 0.06256793 :BAN00070: 70 0.483855 0.574579 0.00200204 :BAN00071: 71 0.508508 0.598833 0.00000000 :BAN00072: 72 0.515660 0.604980 0.00000000 :BAN00073: 73 0.536556 0.632226 0.00000000 :BAN00074: 74 0.546574 0.634572 0.00000000 :BAN00075: 75 0.585540 0.693875 0.00000000 Energy to separate low and high energystates: 0.10525 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48463 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.170123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3087 0.0264 2.1516 2.1557 2.1237 1.1382 1.0614 1.0367 1.0969 0.9756 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2826 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3691 0.2887 5.2332 0.4259 0.0202 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.99694 0.27697 0.71997 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0555 0.0264 2.1552 2.1506 2.1212 1.4375 1.2816 1.5105 1.3917 1.4343 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2989 6.0619 -3.3380 0.0754 -0.2826 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2550 0.3650 0.2895 6.9801 0.4004 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.63413 -0.84866 1.48279 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815746 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5290 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2597 0.0175 -0.3878 9.9596 -2.0343 0.0004 -1.5537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5735 0.2900 0.0577 0.3942 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21358 2.67628 0.45123 -0.23765 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062174 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2071 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4809 4.7512 -0.3988 0.0053 -0.2762 0.0009 -0.2771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2805 0.1909 0.2849 0.2017 0.3438 0.0234 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77319 -0.83696 4.39198 4.38121 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.879167855 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.136996054 Ry :2S 001: 2S -59.076838535 Ry :2PP001: 2P* -50.878136347 Ry :2P 001: 2P -49.962993257 Ry :3S 001: 3S -5.841326341 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.136932093 Ry :2S 002: 2S -59.076553382 Ry :2PP002: 2P* -50.877878903 Ry :2P 002: 2P -49.962733341 Ry :3S 002: 3S -5.840937659 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.057 391.057 0.227 0.000 :1S 003: 1S -858.596424919 Ry :2S 003: 2S -108.076164849 Ry :2PP003: 2P* -96.556636668 Ry :2P 003: 2P -93.874872969 Ry :3S 003: 3S -12.950424166 Ry :3PP003: 3P* -9.080017642 Ry :3P 003: 3P -8.710028639 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446548527 Ry :2S 004: 2S -430.952725631 Ry :2PP004: 2P* -406.070668528 Ry :2P 004: 2P -378.049439021 Ry :3S 004: 3S -90.137609952 Ry :3PP004: 3P* -79.675166206 Ry :3P 004: 3P -74.261702737 Ry :3DD004: 3D* -55.838561618 Ry :3D 004: 3D -54.683266252 Ry :4S 004: 4S -16.850097878 Ry :4PP004: 4P* -13.046602177 Ry :4P 004: 4P -11.909126730 Ry :4DD004: 4D* -5.687853243 Ry :4D 004: 4D -5.494757406 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100125 0.000000 14798.370386 14804.470511 :RTO002: 2 6.099452 0.000000 14798.373345 14804.472797 :RTO003: 3 40.479163 0.000000 34820.799497 34861.278660 :RTO004: 4 272.524949 0.000000 320142.184491 320414.709440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4511143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0572273 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8142708 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0592596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05781 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4015444 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565612 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0570156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8134736 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0587037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008681 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011969 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006553 :DIS : CHARGE DISTANCE ( 0.0013659 for atom 1 spin 1) 0.0010566 :BIG check (qbig,qrms,qtot) 0.455D-03 0.769D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53660 DISTAN 0.338D-02 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.694D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.286D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Bounds 0.113D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.858 RED 0.905 PRED 0.981 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.789D-03 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.193D-02 ANGLE= 19.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4006042 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0570576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135689 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0587772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94227051 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.465 -66.463 0.479 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.479 0.000 -66.463 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.479000000 0.000000000 -66.463000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51310E+00 :EFG001: EFG = 1.08201 *10**21 V / m**2 V20 TOT/SRF= 0.93704 -0.02723 V22 TOT/SRF= -0.25602 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79703 0.00000 0.00000 -0.79703 0.00000 0.00000 0.00000 -0.28498 0.00000 0.00000 -0.28498 0.00000 0.00000 0.00000 1.08201 0.00000 0.00000 1.08201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.47324 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51312E+00 :EFG002: EFG = 0.98817 *10**21 V / m**2 V20 TOT/SRF= 0.85578 -0.02703 V22 TOT/SRF= -0.25248 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74656 0.00000 0.00000 -0.74656 0.00000 0.00000 0.00000 -0.24161 0.00000 0.00000 -0.24161 0.00000 0.00000 0.00000 0.98817 0.00000 0.00000 0.98817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.51100 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29373E+00 :EFG003: EFG = 0.43585 *10**21 V / m**2 V20 TOT/SRF= -0.16238 0.00153 V22 TOT/SRF= -0.34163 -0.00622 V22M TOT/SRF= 0.01800 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24788 0.01800 0.00000 -0.24835 0.00000 0.00000 0.01800 0.43538 0.00000 0.00000 0.43585 0.00000 0.00000 0.00000 -0.18750 0.00000 0.00000 -0.18750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0263 0.0000 -0.0263 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.5 :ETA003: ASYMM. ETA = 0.13962 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17291E+00 :EFG004: EFG = -8.85897 *10**21 V / m**2 V20 TOT/SRF= 3.82269 0.02136 V22 TOT/SRF= -6.65183 -0.03673 V22M TOT/SRF= 0.03745 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85887 0.03745 0.00000 -8.85897 0.00000 0.00000 0.03745 4.44480 0.00000 0.00000 4.44491 0.00000 0.00000 0.00000 4.41406 0.00000 0.00000 4.41406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0028 0.0000 -0.0028 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.2 :ETA004: ASYMM. ETA = 0.00348 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.025 -458.025 0.027 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2734099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2734099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426081E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426081E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2121308E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2121308E-04 :DEN : DENSITY INTEGRALS = -24452.67674927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35540 -0.35540 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60307 -0.60307 :VZERO:v0,v0c,v0x -1.13312 -0.35540 -0.77772 v5,v5c,v5x -1.13312 -0.35540 -0.77772 :VZERY:v0,v0c,v0x -1.41225 -0.60307 -0.80918 v5,v5c,v5x -1.41225 -0.60307 -0.80918 :VZERX:v0,v0c,v0x -0.46373 0.19287 -0.65661 v5,v5c,v5x -0.46373 0.19287 -0.65661 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3827652 -3.3821150 -3.3812576 -3.3806248 -3.3769779 :EIG00006: -3.3764675 -3.3754570 -3.3749738 -3.3722866 -3.3717025 :EIG00011: -3.3716393 -3.3711006 -2.0351948 -2.0351250 -2.0350032 :EIG00016: -2.0349775 -2.0349711 -2.0349150 -2.0348508 -2.0348412 :EIG00021: -2.0348304 -2.0348243 -2.0346150 -2.0346123 -2.0341230 :EIG00026: -2.0341105 -2.0340384 -2.0339034 -2.0338525 -2.0338016 :EIG00031: -2.0337258 -2.0337095 -1.4888590 -1.4793058 -0.4317299 :EIG00036: -0.4311690 -0.4261333 -0.3866089 -0.3809549 -0.3809413 :EIG00041: -0.3413212 -0.2413076 -0.2239181 -0.2040553 0.1552104 :EIG00046: 0.1713918 0.1819448 0.2747603 0.2867981 0.2879656 :EIG00051: 0.2952755 0.2988986 0.3264739 0.3388683 0.3548003 :EIG00056: 0.3550024 0.3708285 0.3720339 0.3842912 0.3887038 :EIG00061: 0.4294248 0.4312451 0.4346786 0.4412745 0.4537534 :EIG00066: 0.4554915 0.4733615 0.4736933 0.4926216 0.4935406 :EIG00071: 0.5156410 0.5368879 0.5466069 0.5874366 0.6938451 :EIG00076: 0.7002506 0.7010821 0.7534389 0.7666611 0.8225399 :EIG00081: 0.8277883 0.8537418 0.8792642 0.9336495 0.9338541 :EIG00086: 0.9364957 0.9399534 0.9509284 0.9720569 0.9805059 :EIG00091: 1.0266777 1.0989960 1.0990837 1.1019084 1.1048914 :EIG00096: 1.1236773 1.1329445 1.1532396 1.1542510 1.1558619 :EIG00101: 1.1592838 1.1616514 1.1616745 1.1736667 1.1773582 :EIG00106: 1.1803212 1.1884026 1.2078621 1.2080793 1.2373554 :EIG00111: 1.2599653 1.2723779 1.3123765 1.3772437 1.3772500 :EIG00116: 1.4446586 1.4462098 1.4817988 1.5001721 1.5055167 :EIG00121: 1.5093732 1.5304880 1.5420168 1.5604596 1.5607296 :EIG00126: 1.5633217 1.6001668 1.6135779 1.6339501 1.6395446 :EIG00131: 1.7232924 1.7305177 1.7601949 1.7957788 1.8686769 :EIG00136: 1.8797748 1.9233403 1.9350182 1.9367414 1.9976762 :EIG00141: 1.9978047 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387592 0.417843 2.00000000 :BAN00061: 61 0.400316 0.432880 2.00000000 :BAN00062: 62 0.414787 0.435458 2.00000000 :BAN00063: 63 0.417175 0.449905 2.00000000 :BAN00064: 64 0.418315 0.455175 2.00000000 :BAN00065: 65 0.426051 0.469852 2.00000000 :BAN00066: 66 0.427501 0.473444 2.00000000 :BAN00067: 67 0.437421 0.480580 2.00000000 :BAN00068: 68 0.438041 0.496098 1.93538962 :BAN00069: 69 0.478418 0.569732 0.06260178 :BAN00070: 70 0.483821 0.574554 0.00200860 :BAN00071: 71 0.508475 0.598806 0.00000000 :BAN00072: 72 0.515625 0.604953 0.00000000 :BAN00073: 73 0.536524 0.632196 0.00000000 :BAN00074: 74 0.546540 0.634542 0.00000000 :BAN00075: 75 0.585508 0.693845 0.00000000 Energy to separate low and high energystates: 0.10521 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.168263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3069 0.0264 2.1516 2.1557 2.1237 1.1378 1.0612 1.0361 1.0967 0.9751 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2826 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2527 0.3691 0.2886 5.2314 0.4259 0.0202 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.99637 0.27885 0.71752 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.910070 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0571 0.0264 2.1552 2.1506 2.1212 1.4377 1.2819 1.5109 1.3920 1.4346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3381 0.0755 -0.2826 0.0062 -0.5002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2549 0.3650 0.2895 6.9817 0.4003 0.0202 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.63787 -0.84618 1.48405 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5291 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2597 0.0175 -0.3878 9.9596 -2.0344 0.0004 -1.5537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5735 0.2900 0.0577 0.3941 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21242 2.68200 0.45217 -0.23974 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062173 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2071 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4809 4.7512 -0.3988 0.0053 -0.2763 0.0009 -0.2771 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2805 0.1909 0.2849 0.2018 0.3438 0.0234 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77089 -0.83898 4.39090 4.37999 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.884138351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.136957618 Ry :2S 001: 2S -59.076787978 Ry :2PP001: 2P* -50.878087241 Ry :2P 001: 2P -49.962944030 Ry :3S 001: 3S -5.841281447 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137076323 Ry :2S 002: 2S -59.076692977 Ry :2PP002: 2P* -50.878019680 Ry :2P 002: 2P -49.962874014 Ry :3S 002: 3S -5.841046769 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.344 391.343 0.317 0.000 :1S 003: 1S -858.596539026 Ry :2S 003: 2S -108.076266285 Ry :2PP003: 2P* -96.556740858 Ry :2P 003: 2P -93.874976795 Ry :3S 003: 3S -12.950480472 Ry :3PP003: 3P* -9.080073634 Ry :3P 003: 3P -8.710083764 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446561821 Ry :2S 004: 2S -430.952737930 Ry :2PP004: 2P* -406.070681060 Ry :2P 004: 2P -378.049451477 Ry :3S 004: 3S -90.137620283 Ry :3PP004: 3P* -79.675176639 Ry :3P 004: 3P -74.261713061 Ry :3DD004: 3D* -55.838572215 Ry :3D 004: 3D -54.683276813 Ry :4S 004: 4S -16.850104854 Ry :4PP004: 4P* -13.046609022 Ry :4P 004: 4P -11.909133390 Ry :4DD004: 4D* -5.687859652 Ry :4D 004: 4D -5.494763770 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099988 0.000000 14798.370245 14804.470233 :RTO002: 2 6.099775 0.000000 14798.374000 14804.473775 :RTO003: 3 40.479237 0.000000 34820.800854 34861.280091 :RTO004: 4 272.524164 0.000000 320142.184924 320414.709087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4511859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592356 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8142842 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0592362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05867 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4006042 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0570576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8135689 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0587772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014989 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010598 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005703 :DIS : CHARGE DISTANCE ( 0.0014989 for atom 2 spin 1) 0.0010802 :BIG check (qbig,qrms,qtot) 0.500D-03 0.793D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53515 DISTAN 0.311D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.817D-02 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.284D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Bounds 0.897D-01 0.200D+00 0.265D+00 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 2.842 RED 1.138 PRED 0.980 NEXT 0.377 :INFO : DMIXM and Projections 0.897D-01 0.377D+00 :DIRP : |BROYD|= 0.570D-02 |PRATT|= 0.634D-03 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.193D-02 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3949756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0576779 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8141215 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94229499 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.683 -66.682 0.344 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.344 0.000 -66.682 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.344000000 0.000000000 -66.682000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.05470 *10**21 V / m**2 V20 TOT/SRF= 0.91340 -0.02737 V22 TOT/SRF= -0.25777 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78512 0.00000 0.00000 -0.78512 0.00000 0.00000 0.00000 -0.26958 0.00000 0.00000 -0.26958 0.00000 0.00000 0.00000 1.05470 0.00000 0.00000 1.05470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.48880 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51284E+00 :EFG002: EFG = 0.97585 *10**21 V / m**2 V20 TOT/SRF= 0.84511 -0.02731 V22 TOT/SRF= -0.26171 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74964 0.00000 0.00000 -0.74964 0.00000 0.00000 0.00000 -0.22621 0.00000 0.00000 -0.22621 0.00000 0.00000 0.00000 0.97585 0.00000 0.00000 0.97585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.53637 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29353E+00 :EFG003: EFG = 0.45217 *10**21 V / m**2 V20 TOT/SRF= -0.16261 0.00154 V22 TOT/SRF= -0.35823 -0.00621 V22M TOT/SRF= 0.00638 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26435 0.00638 0.00000 -0.26440 0.00000 0.00000 0.00638 0.45211 0.00000 0.00000 0.45217 0.00000 0.00000 0.00000 -0.18777 0.00000 0.00000 -0.18777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0089 0.0000 -0.0089 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.16948 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17280E+00 :EFG004: EFG = -8.83869 *10**21 V / m**2 V20 TOT/SRF= 3.82282 0.02133 V22 TOT/SRF= -6.63156 -0.03663 V22M TOT/SRF= 0.01792 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83867 0.01792 0.00000 -8.83869 0.00000 0.00000 0.01792 4.42446 0.00000 0.00000 4.42448 0.00000 0.00000 0.00000 4.41421 0.00000 0.00000 4.41421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0014 0.0000 -0.0014 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.585 -460.585 0.492 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751968E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751968E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3425818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3425818E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124790E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124790E-04 :DEN : DENSITY INTEGRALS = -24452.59743622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35530 -0.35530 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60291 -0.60291 :VZERO:v0,v0c,v0x -1.13292 -0.35530 -0.77762 v5,v5c,v5x -1.13292 -0.35530 -0.77762 :VZERY:v0,v0c,v0x -1.41200 -0.60291 -0.80909 v5,v5c,v5x -1.41200 -0.60291 -0.80909 :VZERX:v0,v0c,v0x -0.46371 0.19287 -0.65658 v5,v5c,v5x -0.46371 0.19287 -0.65658 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829096 -3.3822393 -3.3814024 -3.3807697 -3.3771248 :EIG00006: -3.3765887 -3.3755981 -3.3751149 -3.3724476 -3.3718669 :EIG00011: -3.3716957 -3.3711535 -2.0355240 -2.0354553 -2.0353323 :EIG00016: -2.0353067 -2.0353003 -2.0352460 -2.0351818 -2.0351716 :EIG00021: -2.0351607 -2.0351546 -2.0349461 -2.0349434 -2.0344541 :EIG00026: -2.0344414 -2.0343688 -2.0342339 -2.0341833 -2.0341317 :EIG00031: -2.0340562 -2.0340403 -1.4889267 -1.4793729 -0.4318059 :EIG00036: -0.4312417 -0.4262410 -0.3867034 -0.3810263 -0.3810095 :EIG00041: -0.3415209 -0.2414952 -0.2241132 -0.2042344 0.1550198 :EIG00046: 0.1712299 0.1817488 0.2745851 0.2866345 0.2877968 :EIG00051: 0.2951184 0.2987262 0.3262987 0.3386969 0.3546205 :EIG00056: 0.3548225 0.3706503 0.3718952 0.3841540 0.3885396 :EIG00061: 0.4293073 0.4310662 0.4345598 0.4411197 0.4536139 :EIG00066: 0.4553456 0.4732127 0.4735364 0.4924643 0.4933807 :EIG00071: 0.5154849 0.5367451 0.5464617 0.5873198 0.6936815 :EIG00076: 0.7001027 0.7009295 0.7532520 0.7665069 0.8224089 :EIG00081: 0.8276431 0.8535794 0.8790730 0.9335072 0.9337088 :EIG00086: 0.9363609 0.9398128 0.9508407 0.9719159 0.9803237 :EIG00091: 1.0265666 1.0989071 1.0989935 1.1018313 1.1047342 :EIG00096: 1.1235790 1.1328551 1.1531631 1.1541386 1.1557812 :EIG00101: 1.1591872 1.1615444 1.1615669 1.1735574 1.1772728 :EIG00106: 1.1802444 1.1883153 1.2076906 1.2079052 1.2372429 :EIG00111: 1.2598192 1.2722136 1.3122408 1.3770854 1.3770912 :EIG00116: 1.4444941 1.4460257 1.4816176 1.4999983 1.5053441 :EIG00121: 1.5091834 1.5303137 1.5418367 1.5603099 1.5605785 :EIG00126: 1.5631234 1.5999883 1.6134280 1.6337590 1.6393192 :EIG00131: 1.7231275 1.7303573 1.7600292 1.7955747 1.8684860 :EIG00136: 1.8795782 1.9231666 1.9348233 1.9365749 1.9974874 :EIG00141: 1.9976141 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387454 0.417713 2.00000000 :BAN00061: 61 0.400169 0.432754 2.00000000 :BAN00062: 62 0.414704 0.435329 2.00000000 :BAN00063: 63 0.417029 0.449757 2.00000000 :BAN00064: 64 0.418154 0.455029 2.00000000 :BAN00065: 65 0.425919 0.469701 2.00000000 :BAN00066: 66 0.427370 0.473290 2.00000000 :BAN00067: 67 0.437286 0.480424 2.00000000 :BAN00068: 68 0.437926 0.495945 1.93519656 :BAN00069: 69 0.478263 0.569586 0.06275250 :BAN00070: 70 0.483660 0.574422 0.00205094 :BAN00071: 71 0.508318 0.598667 0.00000000 :BAN00072: 72 0.515468 0.604815 0.00000000 :BAN00073: 73 0.536385 0.632045 0.00000000 :BAN00074: 74 0.546391 0.634391 0.00000000 :BAN00075: 75 0.585359 0.693681 0.00000000 Energy to separate low and high energystates: 0.10502 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4311 5.3079 0.0264 2.1517 2.1557 2.1237 1.1381 1.0613 1.0363 1.0969 0.9754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3691 0.2885 5.2324 0.4257 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.99262 0.28387 0.70875 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3928 6.4270 7.0558 0.0264 2.1552 2.1506 2.1212 1.4373 1.2818 1.5107 1.3917 1.4343 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3381 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2548 0.3650 0.2893 6.9804 0.4002 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.64686 -0.85500 1.50186 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5291 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3878 9.9596 -2.0347 0.0004 -1.5539 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2853 1.5736 0.2898 0.0577 0.3940 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21280 2.67805 0.45186 -0.23906 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062017 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2070 0.0243 1.6554 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7511 -0.3989 0.0053 -0.2764 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1909 0.2847 0.2017 0.3436 0.0233 0.3938 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76809 -0.83747 4.38917 4.37892 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.910948526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137368169 Ry :2S 001: 2S -59.077104917 Ry :2PP001: 2P* -50.878418032 Ry :2P 001: 2P -49.963273593 Ry :3S 001: 3S -5.841467008 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137084126 Ry :2S 002: 2S -59.076712134 Ry :2PP002: 2P* -50.878037474 Ry :2P 002: 2P -49.962891985 Ry :3S 002: 3S -5.841113959 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.816 392.816 -0.148 0.000 :1S 003: 1S -858.597236400 Ry :2S 003: 2S -108.076885017 Ry :2PP003: 2P* -96.557376551 Ry :2P 003: 2P -93.875610250 Ry :3S 003: 3S -12.950824297 Ry :3PP003: 3P* -9.080415493 Ry :3P 003: 3P -8.710420284 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446670281 Ry :2S 004: 2S -430.952840267 Ry :2PP004: 2P* -406.070784903 Ry :2P 004: 2P -378.049554833 Ry :3S 004: 3S -90.137709306 Ry :3PP004: 3P* -79.675266345 Ry :3P 004: 3P -74.261802022 Ry :3DD004: 3D* -55.838663069 Ry :3D 004: 3D -54.683367414 Ry :4S 004: 4S -16.850170693 Ry :4PP004: 4P* -13.046673897 Ry :4P 004: 4P -11.909196926 Ry :4DD004: 4D* -5.687921170 Ry :4D 004: 4D -5.494824942 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100189 0.000000 14798.373231 14804.473420 :RTO002: 2 6.100008 0.000000 14798.372658 14804.472666 :RTO003: 3 40.479550 0.000000 34820.809151 34861.288700 :RTO004: 4 272.520277 0.000000 320142.187885 320414.708163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4515088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0577577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143832 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05801 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3949756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0576779 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8141215 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003736 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001678 :DIS : CHARGE DISTANCE ( 0.0005375 for atom 1 spin 1) 0.0003961 :BIG check (qbig,qrms,qtot) 0.179D-03 0.296D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52791 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.270D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.273D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Bounds 0.179D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 2.730 RED 0.358 PRED 0.377 NEXT 0.724 :INFO : DMIXM and Projections 0.138D+00 0.724D+00 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.516D-03 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.106D-02 ANGLE= 26.1 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3946133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0577306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8141732 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94219840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.770 -67.769 0.344 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.344 0.000 -67.769 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.344000000 0.000000000 -67.769000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51287E+00 :EFG001: EFG = 1.03404 *10**21 V / m**2 V20 TOT/SRF= 0.89551 -0.02736 V22 TOT/SRF= -0.25992 -0.00099 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77694 0.00000 0.00000 -0.77694 0.00000 0.00000 0.00000 -0.25710 0.00000 0.00000 -0.25710 0.00000 0.00000 0.00000 1.03404 0.00000 0.00000 1.03404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.50272 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51287E+00 :EFG002: EFG = 0.97599 *10**21 V / m**2 V20 TOT/SRF= 0.84523 -0.02732 V22 TOT/SRF= -0.26628 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75427 0.00000 0.00000 -0.75427 0.00000 0.00000 0.00000 -0.22172 0.00000 0.00000 -0.22172 0.00000 0.00000 0.00000 0.97599 0.00000 0.00000 0.97599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.54566 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29354E+00 :EFG003: EFG = 0.45989 *10**21 V / m**2 V20 TOT/SRF= -0.16613 0.00152 V22 TOT/SRF= -0.36397 -0.00620 V22M TOT/SRF= 0.00192 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26805 0.00192 0.00000 -0.26806 0.00000 0.00000 0.00192 0.45989 0.00000 0.00000 0.45989 0.00000 0.00000 0.00000 -0.19184 0.00000 0.00000 -0.19184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0026 0.0000 -0.0026 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16574 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17277E+00 :EFG004: EFG = -8.82923 *10**21 V / m**2 V20 TOT/SRF= 3.82222 0.02135 V22 TOT/SRF= -6.62246 -0.03665 V22M TOT/SRF= 0.00944 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82922 0.00944 0.00000 -8.82923 0.00000 0.00000 0.00944 4.41570 0.00000 0.00000 4.41570 0.00000 0.00000 0.00000 4.41352 0.00000 0.00000 4.41352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.309 -459.309 0.545 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751148E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3426505E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2128117E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2128117E-04 :DEN : DENSITY INTEGRALS = -24452.58783554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35530 -0.35530 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60291 -0.60291 :VZERO:v0,v0c,v0x -1.13293 -0.35530 -0.77763 v5,v5c,v5x -1.13293 -0.35530 -0.77763 :VZERY:v0,v0c,v0x -1.41201 -0.60291 -0.80910 v5,v5c,v5x -1.41201 -0.60291 -0.80910 :VZERX:v0,v0c,v0x -0.46373 0.19286 -0.65659 v5,v5c,v5x -0.46373 0.19286 -0.65659 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829201 -3.3822480 -3.3814123 -3.3807796 -3.3771357 :EIG00006: -3.3765973 -3.3756082 -3.3751249 -3.3724379 -3.3718572 :EIG00011: -3.3716881 -3.3711460 -2.0355271 -2.0354578 -2.0353354 :EIG00016: -2.0353098 -2.0353034 -2.0352484 -2.0351842 -2.0351741 :EIG00021: -2.0351633 -2.0351571 -2.0349485 -2.0349458 -2.0344566 :EIG00026: -2.0344440 -2.0343717 -2.0342367 -2.0341857 -2.0341345 :EIG00031: -2.0340589 -2.0340427 -1.4889795 -1.4794260 -0.4318527 :EIG00036: -0.4312887 -0.4262730 -0.3867421 -0.3810752 -0.3810583 :EIG00041: -0.3415114 -0.2414902 -0.2241054 -0.2042341 0.1550282 :EIG00046: 0.1712260 0.1817581 0.2745851 0.2866402 0.2878039 :EIG00051: 0.2951099 0.2987278 0.3262970 0.3386982 0.3546281 :EIG00056: 0.3548301 0.3706596 0.3719002 0.3841588 0.3885461 :EIG00061: 0.4293081 0.4310662 0.4345684 0.4411143 0.4536163 :EIG00066: 0.4553496 0.4732057 0.4735325 0.4924680 0.4933850 :EIG00071: 0.5154759 0.5367423 0.5464602 0.5872905 0.6936768 :EIG00076: 0.7000980 0.7009257 0.7532507 0.7664996 0.8223914 :EIG00081: 0.8276289 0.8535792 0.8790774 0.9334914 0.9336933 :EIG00086: 0.9363422 0.9397905 0.9508044 0.9718991 0.9803247 :EIG00091: 1.0265259 1.0988547 1.0989414 1.1017909 1.1047364 :EIG00096: 1.1235285 1.1327996 1.1530996 1.1540946 1.1557185 :EIG00101: 1.1591320 1.1614953 1.1615180 1.1735301 1.1772091 :EIG00106: 1.1801767 1.1882542 1.2076877 1.2079025 1.2371963 :EIG00111: 1.2598040 1.2722073 1.3122224 1.3770628 1.3770689 :EIG00116: 1.4444765 1.4460260 1.4816163 1.5000008 1.5053276 :EIG00121: 1.5091857 1.5303085 1.5418282 1.5602805 1.5605499 :EIG00126: 1.5631285 1.5999900 1.6133948 1.6337664 1.6393332 :EIG00131: 1.7231190 1.7303372 1.7600242 1.7955780 1.8684896 :EIG00136: 1.8795781 1.9231435 1.9348183 1.9365655 1.9974886 :EIG00141: 1.9976156 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387459 0.417715 2.00000000 :BAN00061: 61 0.400169 0.432761 2.00000000 :BAN00062: 62 0.414708 0.435329 2.00000000 :BAN00063: 63 0.417031 0.449759 2.00000000 :BAN00064: 64 0.418155 0.455033 2.00000000 :BAN00065: 65 0.425923 0.469696 2.00000000 :BAN00066: 66 0.427375 0.473283 2.00000000 :BAN00067: 67 0.437287 0.480425 2.00000000 :BAN00068: 68 0.437926 0.495943 1.93519279 :BAN00069: 69 0.478259 0.569573 0.06276016 :BAN00070: 70 0.483664 0.574410 0.00204705 :BAN00071: 71 0.508319 0.598657 0.00000000 :BAN00072: 72 0.515459 0.604804 0.00000000 :BAN00073: 73 0.536384 0.632044 0.00000000 :BAN00074: 74 0.546388 0.634389 0.00000000 :BAN00075: 75 0.585360 0.693677 0.00000000 Energy to separate low and high energystates: 0.10503 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3079 0.0264 2.1516 2.1557 2.1237 1.1380 1.0613 1.0363 1.0968 0.9754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3691 0.2885 5.2324 0.4257 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.99582 0.27904 0.71678 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4270 7.0558 0.0264 2.1552 2.1506 2.1212 1.4373 1.2818 1.5108 1.3917 1.4342 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3381 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2548 0.3650 0.2894 6.9804 0.4002 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.64924 -0.85712 1.50636 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5291 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2853 1.5736 0.2898 0.0577 0.3940 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21278 2.67787 0.45172 -0.23894 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062105 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2070 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3989 0.0053 -0.2764 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1909 0.2847 0.2017 0.3436 0.0233 0.3937 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76845 -0.83766 4.38919 4.37926 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.911699732 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137364841 Ry :2S 001: 2S -59.077111950 Ry :2PP001: 2P* -50.878423757 Ry :2P 001: 2P -49.963279424 Ry :3S 001: 3S -5.841472224 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137045477 Ry :2S 002: 2S -59.076702638 Ry :2PP002: 2P* -50.878024409 Ry :2P 002: 2P -49.962879244 Ry :3S 002: 3S -5.841118825 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.115 392.115 -0.258 0.000 :1S 003: 1S -858.597239807 Ry :2S 003: 2S -108.076889535 Ry :2PP003: 2P* -96.557380902 Ry :2P 003: 2P -93.875614619 Ry :3S 003: 3S -12.950827821 Ry :3PP003: 3P* -9.080418837 Ry :3P 003: 3P -8.710423560 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446777853 Ry :2S 004: 2S -430.952946269 Ry :2PP004: 2P* -406.070891366 Ry :2P 004: 2P -378.049661150 Ry :3S 004: 3S -90.137810127 Ry :3PP004: 3P* -79.675367443 Ry :3P 004: 3P -74.261902776 Ry :3DD004: 3D* -55.838764665 Ry :3D 004: 3D -54.683468900 Ry :4S 004: 4S -16.850257228 Ry :4PP004: 4P* -13.046759501 Ry :4P 004: 4P -11.909281392 Ry :4DD004: 4D* -5.688002908 Ry :4D 004: 4D -5.494906280 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100049 0.000000 14798.373300 14804.473349 :RTO002: 2 6.099851 0.000000 14798.372267 14804.472118 :RTO003: 3 40.479407 0.000000 34820.809202 34861.288608 :RTO004: 4 272.523153 0.000000 320142.189642 320414.712794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4515904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0577069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143729 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05801 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3946133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0577306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8141732 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003434 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002700 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001009 :DIS : CHARGE DISTANCE ( 0.0003434 for atom 2 spin 1) 0.0002607 :BIG check (qbig,qrms,qtot) 0.114D-03 0.194D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53052 DISTAN 0.921D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.184D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.267D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Bounds 0.212D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 2.674 RED 0.652 PRED 0.724 NEXT 0.592 :INFO : DMIXM and Projections 0.169D+00 0.592D+00 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.333D-03 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.324D-02 |PRATT|= 0.841D-03 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3942685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0577665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8142324 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94217156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.195 -67.194 0.287 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.287 0.000 -67.194 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.287000000 0.000000000 -67.194000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51288E+00 :EFG001: EFG = 1.01348 *10**21 V / m**2 V20 TOT/SRF= 0.87770 -0.02737 V22 TOT/SRF= -0.26193 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76867 0.00000 0.00000 -0.76867 0.00000 0.00000 0.00000 -0.24481 0.00000 0.00000 -0.24481 0.00000 0.00000 0.00000 1.01348 0.00000 0.00000 1.01348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51689 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51288E+00 :EFG002: EFG = 0.97984 *10**21 V / m**2 V20 TOT/SRF= 0.84857 -0.02733 V22 TOT/SRF= -0.27146 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76138 0.00000 0.00000 -0.76138 0.00000 0.00000 0.00000 -0.21846 0.00000 0.00000 -0.21846 0.00000 0.00000 0.00000 0.97984 0.00000 0.00000 0.97984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55409 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29354E+00 :EFG003: EFG = 0.46823 *10**21 V / m**2 V20 TOT/SRF= -0.16997 0.00151 V22 TOT/SRF= -0.37009 -0.00620 V22M TOT/SRF= -0.00290 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27195 -0.00290 0.00000 -0.27197 0.00000 0.00000 -0.00290 0.46822 0.00000 0.00000 0.46823 0.00000 0.00000 0.00000 -0.19626 0.00000 0.00000 -0.19626 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0039 0.0000 0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16168 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17275E+00 :EFG004: EFG = -8.81880 *10**21 V / m**2 V20 TOT/SRF= 3.82162 0.02136 V22 TOT/SRF= -6.61239 -0.03665 V22M TOT/SRF= 0.00028 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81880 0.00028 0.00000 -8.81880 0.00000 0.00000 0.00028 4.40597 0.00000 0.00000 4.40597 0.00000 0.00000 0.00000 4.41283 0.00000 0.00000 4.41283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00078 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.307 -458.307 0.544 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427253E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131666E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131666E-04 :DEN : DENSITY INTEGRALS = -24452.58258772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35532 -0.35532 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60292 -0.60292 :VZERO:v0,v0c,v0x -1.13296 -0.35532 -0.77764 v5,v5c,v5x -1.13296 -0.35532 -0.77764 :VZERY:v0,v0c,v0x -1.41202 -0.60292 -0.80911 v5,v5c,v5x -1.41202 -0.60292 -0.80911 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829621 -3.3822884 -3.3814538 -3.3808211 -3.3771782 :EIG00006: -3.3766378 -3.3756499 -3.3751667 -3.3724653 -3.3718844 :EIG00011: -3.3717228 -3.3711810 -2.0355073 -2.0354375 -2.0353156 :EIG00016: -2.0352900 -2.0352836 -2.0352282 -2.0351640 -2.0351536 :EIG00021: -2.0351429 -2.0351368 -2.0349282 -2.0349255 -2.0344364 :EIG00026: -2.0344239 -2.0343518 -2.0342168 -2.0341652 -2.0341144 :EIG00031: -2.0340385 -2.0340222 -1.4890116 -1.4794584 -0.4318799 :EIG00036: -0.4313160 -0.4262911 -0.3867644 -0.3811037 -0.3810869 :EIG00041: -0.3415065 -0.2414869 -0.2241007 -0.2042341 0.1550264 :EIG00046: 0.1712190 0.1817554 0.2745699 0.2866251 0.2877902 :EIG00051: 0.2951035 0.2987239 0.3262691 0.3386873 0.3546215 :EIG00056: 0.3548237 0.3706456 0.3718784 0.3841357 0.3885263 :EIG00061: 0.4292875 0.4310642 0.4345467 0.4410877 0.4535859 :EIG00066: 0.4553207 0.4731701 0.4735120 0.4924488 0.4933664 :EIG00071: 0.5154375 0.5367115 0.5464312 0.5872745 0.6936690 :EIG00076: 0.7000839 0.7009125 0.7532503 0.7664880 0.8223796 :EIG00081: 0.8276156 0.8535700 0.8790694 0.9334814 0.9336836 :EIG00086: 0.9363325 0.9397735 0.9507853 0.9718885 0.9803179 :EIG00091: 1.0265014 1.0988218 1.0989089 1.1017694 1.1047344 :EIG00096: 1.1234957 1.1327657 1.1530602 1.1540634 1.1556795 :EIG00101: 1.1590972 1.1614640 1.1614868 1.1735151 1.1771691 :EIG00106: 1.1801342 1.1882158 1.2076839 1.2078987 1.2371659 :EIG00111: 1.2597934 1.2722018 1.3122114 1.3770460 1.3770525 :EIG00116: 1.4444644 1.4460249 1.4816151 1.4999993 1.5053153 :EIG00121: 1.5091868 1.5303016 1.5418227 1.5602583 1.5605286 :EIG00126: 1.5631242 1.5999881 1.6133696 1.6337658 1.6393384 :EIG00131: 1.7231134 1.7303213 1.7600181 1.7955770 1.8684913 :EIG00136: 1.8795748 1.9231264 1.9348155 1.9365557 1.9974866 :EIG00141: 1.9976138 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387435 0.417693 2.00000000 :BAN00061: 61 0.400145 0.432737 2.00000000 :BAN00062: 62 0.414680 0.435310 2.00000000 :BAN00063: 63 0.417004 0.449730 2.00000000 :BAN00064: 64 0.418128 0.455004 2.00000000 :BAN00065: 65 0.425898 0.469684 2.00000000 :BAN00066: 66 0.427351 0.473248 2.00000000 :BAN00067: 67 0.437262 0.480397 2.00000000 :BAN00068: 68 0.437900 0.495923 1.93517773 :BAN00069: 69 0.478237 0.569556 0.06276454 :BAN00070: 70 0.483646 0.574392 0.00204045 :BAN00071: 71 0.508300 0.598640 0.00000000 :BAN00072: 72 0.515421 0.604787 0.00000000 :BAN00073: 73 0.536355 0.632028 0.00000000 :BAN00074: 74 0.546358 0.634373 0.00000000 :BAN00075: 75 0.585341 0.693669 0.00000000 Energy to separate low and high energystates: 0.10503 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48443 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3081 0.0264 2.1516 2.1557 2.1237 1.1380 1.0614 1.0364 1.0969 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2525 0.3691 0.2885 5.2326 0.4257 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.99757 0.27588 0.72169 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0560 0.0264 2.1552 2.1506 2.1212 1.4373 1.2819 1.5108 1.3917 1.4343 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2548 0.3650 0.2893 6.9806 0.4002 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.64982 -0.85760 1.50741 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5290 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2853 1.5735 0.2898 0.0577 0.3940 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21233 2.67812 0.45135 -0.23902 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062120 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2070 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2764 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1909 0.2847 0.2017 0.3436 0.0233 0.3937 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76890 -0.83785 4.38915 4.37975 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.913013727 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137384705 Ry :2S 001: 2S -59.077149579 Ry :2PP001: 2P* -50.878459093 Ry :2P 001: 2P -49.963314950 Ry :3S 001: 3S -5.841510833 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137046746 Ry :2S 002: 2S -59.076735190 Ry :2PP002: 2P* -50.878053223 Ry :2P 002: 2P -49.962908395 Ry :3S 002: 3S -5.841160301 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.562 391.562 -0.343 0.000 :1S 003: 1S -858.597177699 Ry :2S 003: 2S -108.076839001 Ry :2PP003: 2P* -96.557328093 Ry :2P 003: 2P -93.875562103 Ry :3S 003: 3S -12.950806676 Ry :3PP003: 3P* -9.080397735 Ry :3P 003: 3P -8.710402980 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446837247 Ry :2S 004: 2S -430.953007292 Ry :2PP004: 2P* -406.070952156 Ry :2P 004: 2P -378.049722030 Ry :3S 004: 3S -90.137872416 Ry :3PP004: 3P* -79.675429676 Ry :3P 004: 3P -74.261965010 Ry :3DD004: 3D* -55.838826814 Ry :3D 004: 3D -54.683531057 Ry :4S 004: 4S -16.850313410 Ry :4PP004: 4P* -13.046815073 Ry :4P 004: 4P -11.909336265 Ry :4DD004: 4D* -5.688055958 Ry :4D 004: 4D -5.494959073 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100047 0.000000 14798.373304 14804.473352 :RTO002: 2 6.099822 0.000000 14798.372007 14804.471829 :RTO003: 3 40.479148 0.000000 34820.808307 34861.287455 :RTO004: 4 272.524768 0.000000 320142.190204 320414.714973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4510549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577519 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0579454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8142970 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05803 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3942685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0577665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8142324 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000974 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000740 :DIS : CHARGE DISTANCE ( 0.0001679 for atom 1 spin 1) 0.0001132 :BIG check (qbig,qrms,qtot) 0.560D-04 0.833D-04 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53386 DISTAN 0.419D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.101D-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 209 :INFO : Bounds 0.316D+00 0.200D+00 0.381D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.648 RED 0.535 PRED 0.592 NEXT 0.262 :INFO : DMIXM and Projections 0.200D+00 0.262D+00 :DIRP : |BROYD|= 0.746D-03 |PRATT|= 0.178D-03 ANGLE= 7.3 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.532D-03 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3934509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94226105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.745 -66.745 0.201 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.201 0.000 -66.745 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.201000000 0.000000000 -66.745000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51285E+00 :EFG001: EFG = 1.01398 *10**21 V / m**2 V20 TOT/SRF= 0.87814 -0.02737 V22 TOT/SRF= -0.26143 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76842 0.00000 0.00000 -0.76842 0.00000 0.00000 0.00000 -0.24556 0.00000 0.00000 -0.24556 0.00000 0.00000 0.00000 1.01398 0.00000 0.00000 1.01398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51564 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98594 *10**21 V / m**2 V20 TOT/SRF= 0.85385 -0.02732 V22 TOT/SRF= -0.27268 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76565 0.00000 0.00000 -0.76565 0.00000 0.00000 0.00000 -0.22029 0.00000 0.00000 -0.22029 0.00000 0.00000 0.00000 0.98594 0.00000 0.00000 0.98594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55313 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29352E+00 :EFG003: EFG = 0.46924 *10**21 V / m**2 V20 TOT/SRF= -0.16949 0.00151 V22 TOT/SRF= -0.37136 -0.00621 V22M TOT/SRF= -0.00395 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27351 -0.00395 0.00000 -0.27353 0.00000 0.00000 -0.00395 0.46921 0.00000 0.00000 0.46924 0.00000 0.00000 0.00000 -0.19571 0.00000 0.00000 -0.19571 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16585 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81644 *10**21 V / m**2 V20 TOT/SRF= 3.82166 0.02136 V22 TOT/SRF= -6.61001 -0.03664 V22M TOT/SRF= -0.00126 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81644 -0.00126 0.00000 -8.81644 0.00000 0.00000 -0.00126 4.40357 0.00000 0.00000 4.40357 0.00000 0.00000 0.00000 4.41287 0.00000 0.00000 4.41287 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00105 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.364 -458.364 0.481 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750050E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427170E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131538E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131538E-04 :DEN : DENSITY INTEGRALS = -24452.58678876 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35528 -0.35528 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35528 -0.77763 v5,v5c,v5x -1.13291 -0.35528 -0.77763 :VZERY:v0,v0c,v0x -1.41199 -0.60289 -0.80909 v5,v5c,v5x -1.41199 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829642 -3.3822918 -3.3814568 -3.3808240 -3.3771800 :EIG00006: -3.3766413 -3.3756527 -3.3751695 -3.3724833 -3.3719022 :EIG00011: -3.3717447 -3.3712030 -2.0354871 -2.0354176 -2.0352955 :EIG00016: -2.0352698 -2.0352635 -2.0352086 -2.0351446 -2.0351337 :EIG00021: -2.0351231 -2.0351169 -2.0349087 -2.0349060 -2.0344168 :EIG00026: -2.0344042 -2.0343320 -2.0341970 -2.0341455 -2.0340944 :EIG00031: -2.0340186 -2.0340025 -1.4890203 -1.4794668 -0.4318921 :EIG00036: -0.4313280 -0.4263063 -0.3867779 -0.3811147 -0.3810977 :EIG00041: -0.3415271 -0.2415060 -0.2241197 -0.2042515 0.1550052 :EIG00046: 0.1711982 0.1817350 0.2745569 0.2866063 0.2877707 :EIG00051: 0.2950832 0.2987033 0.3262609 0.3386717 0.3546013 :EIG00056: 0.3548037 0.3706253 0.3718629 0.3841197 0.3885078 :EIG00061: 0.4292686 0.4310445 0.4345281 0.4410792 0.4535702 :EIG00066: 0.4553044 0.4731673 0.4735001 0.4924305 0.4933479 :EIG00071: 0.5154339 0.5367010 0.5464211 0.5872528 0.6936515 :EIG00076: 0.7000659 0.7008939 0.7532280 0.7664677 0.8223605 :EIG00081: 0.8275966 0.8535472 0.8790517 0.9334625 0.9336644 :EIG00086: 0.9363143 0.9397534 0.9507691 0.9718697 0.9802969 :EIG00091: 1.0264841 1.0988113 1.0988982 1.1017555 1.1047098 :EIG00096: 1.1234860 1.1327565 1.1530532 1.1540520 1.1556724 :EIG00101: 1.1590879 1.1614543 1.1614771 1.1734983 1.1771626 :EIG00106: 1.1801286 1.1882085 1.2076640 1.2078785 1.2371542 :EIG00111: 1.2597716 1.2721831 1.3121924 1.3770296 1.3770360 :EIG00116: 1.4444461 1.4460047 1.4815940 1.4999758 1.5052953 :EIG00121: 1.5091653 1.5302807 1.5418023 1.5602398 1.5605099 :EIG00126: 1.5631041 1.5999650 1.6133505 1.6337433 1.6393161 :EIG00131: 1.7230910 1.7303001 1.7599948 1.7955531 1.8684662 :EIG00136: 1.8795503 1.9231074 1.9347924 1.9365312 1.9974623 :EIG00141: 1.9975892 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387420 0.417675 2.00000000 :BAN00061: 61 0.400129 0.432720 2.00000000 :BAN00062: 62 0.414664 0.435291 2.00000000 :BAN00063: 63 0.416992 0.449716 2.00000000 :BAN00064: 64 0.418117 0.454988 2.00000000 :BAN00065: 65 0.425882 0.469664 2.00000000 :BAN00066: 66 0.427335 0.473245 2.00000000 :BAN00067: 67 0.437245 0.480384 2.00000000 :BAN00068: 68 0.437883 0.495908 1.93519979 :BAN00069: 69 0.478225 0.569538 0.06275754 :BAN00070: 70 0.483628 0.574374 0.00204268 :BAN00071: 71 0.508283 0.598623 0.00000000 :BAN00072: 72 0.515417 0.604770 0.00000000 :BAN00073: 73 0.536344 0.632012 0.00000000 :BAN00074: 74 0.546348 0.634358 0.00000000 :BAN00075: 75 0.585325 0.693651 0.00000000 Energy to separate low and high energystates: 0.10501 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3080 0.0264 2.1516 2.1557 2.1237 1.1380 1.0614 1.0363 1.0969 0.9755 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3691 0.2884 5.2325 0.4257 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.99559 0.27915 0.71644 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0560 0.0264 2.1552 2.1506 2.1212 1.4373 1.2818 1.5108 1.3918 1.4343 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2547 0.3650 0.2893 6.9806 0.4001 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.64773 -0.85517 1.50291 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815789 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5290 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2853 1.5735 0.2898 0.0577 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21236 2.67834 0.45148 -0.23912 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062115 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2070 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4811 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1909 0.2847 0.2017 0.3436 0.0233 0.3937 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76857 -0.83797 4.38908 4.37949 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.913550604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137370109 Ry :2S 001: 2S -59.077144044 Ry :2PP001: 2P* -50.878452253 Ry :2P 001: 2P -49.963308223 Ry :3S 001: 3S -5.841517230 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137051223 Ry :2S 002: 2S -59.076741943 Ry :2PP002: 2P* -50.878059725 Ry :2P 002: 2P -49.962914920 Ry :3S 002: 3S -5.841169745 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.589 391.589 -0.318 0.000 :1S 003: 1S -858.597098627 Ry :2S 003: 2S -108.076775785 Ry :2PP003: 2P* -96.557261815 Ry :2P 003: 2P -93.875496223 Ry :3S 003: 3S -12.950783841 Ry :3PP003: 3P* -9.080375237 Ry :3P 003: 3P -8.710381279 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446808198 Ry :2S 004: 2S -430.952981825 Ry :2PP004: 2P* -406.070925873 Ry :2P 004: 2P -378.049696024 Ry :3S 004: 3S -90.137855148 Ry :3PP004: 3P* -79.675411984 Ry :3P 004: 3P -74.261947761 Ry :3DD004: 3D* -55.838808351 Ry :3D 004: 3D -54.683512744 Ry :4S 004: 4S -16.850306728 Ry :4PP004: 4P* -13.046808823 Ry :4P 004: 4P -11.909330596 Ry :4DD004: 4D* -5.688051545 Ry :4D 004: 4D -5.494954855 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100082 0.000000 14798.372980 14804.473061 :RTO002: 2 6.099848 0.000000 14798.371906 14804.471755 :RTO003: 3 40.478836 0.000000 34820.807013 34861.285849 :RTO004: 4 272.523949 0.000000 320142.188691 320414.712639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4513311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0579101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8142983 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05806 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3934509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000464 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0000490 for atom 1 spin 1) 0.0000271 :BIG check (qbig,qrms,qtot) 0.163D-04 0.226D-04 0.271D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53306 DISTAN 0.743D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.300D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.268D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Bounds 0.400D+00 0.200D+00 0.218D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.681 RED 0.287 PRED 0.262 NEXT 0.458 :INFO : DMIXM and Projections 0.200D+00 0.458D+00 :DIRP : |BROYD|= 0.733D-04 |PRATT|= 0.319D-04 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.202D-03 |PRATT|= 0.153D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94223173 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.775 -66.775 0.163 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.163 0.000 -66.775 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.163000000 0.000000000 -66.775000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01406 *10**21 V / m**2 V20 TOT/SRF= 0.87820 -0.02737 V22 TOT/SRF= -0.26141 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76844 0.00000 0.00000 -0.76844 0.00000 0.00000 0.00000 -0.24562 0.00000 0.00000 -0.24562 0.00000 0.00000 0.00000 1.01406 0.00000 0.00000 1.01406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51557 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98669 *10**21 V / m**2 V20 TOT/SRF= 0.85450 -0.02732 V22 TOT/SRF= -0.27273 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76608 0.00000 0.00000 -0.76608 0.00000 0.00000 0.00000 -0.22061 0.00000 0.00000 -0.22061 0.00000 0.00000 0.00000 0.98669 0.00000 0.00000 0.98669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55283 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46908 *10**21 V / m**2 V20 TOT/SRF= -0.16938 0.00151 V22 TOT/SRF= -0.37127 -0.00621 V22M TOT/SRF= -0.00389 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27348 -0.00389 0.00000 -0.27350 0.00000 0.00000 -0.00389 0.46906 0.00000 0.00000 0.46908 0.00000 0.00000 0.00000 -0.19558 0.00000 0.00000 -0.19558 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0052 0.0000 0.0052 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16612 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81623 *10**21 V / m**2 V20 TOT/SRF= 3.82165 0.02136 V22 TOT/SRF= -6.60980 -0.03664 V22M TOT/SRF= -0.00123 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81623 -0.00123 0.00000 -8.81623 0.00000 0.00000 -0.00123 4.40337 0.00000 0.00000 4.40337 0.00000 0.00000 0.00000 4.41286 0.00000 0.00000 4.41286 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.381 -458.381 0.458 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747858E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427164E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427164E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131402E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131402E-04 :DEN : DENSITY INTEGRALS = -24452.58687233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35528 -0.35528 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35528 -0.77763 v5,v5c,v5x -1.13291 -0.35528 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829630 -3.3822906 -3.3814551 -3.3808224 -3.3771788 :EIG00006: -3.3766401 -3.3756510 -3.3751678 -3.3724827 -3.3719016 :EIG00011: -3.3717459 -3.3712042 -2.0354935 -2.0354240 -2.0353018 :EIG00016: -2.0352762 -2.0352698 -2.0352150 -2.0351510 -2.0351401 :EIG00021: -2.0351294 -2.0351233 -2.0349151 -2.0349124 -2.0344232 :EIG00026: -2.0344106 -2.0343383 -2.0342033 -2.0341519 -2.0341008 :EIG00031: -2.0340250 -2.0340089 -1.4890186 -1.4794651 -0.4318910 :EIG00036: -0.4313270 -0.4263063 -0.3867771 -0.3811134 -0.3810965 :EIG00041: -0.3415313 -0.2415104 -0.2241242 -0.2042552 0.1550023 :EIG00046: 0.1711955 0.1817323 0.2745556 0.2866042 0.2877688 :EIG00051: 0.2950804 0.2987004 0.3262610 0.3386695 0.3545985 :EIG00056: 0.3548009 0.3706241 0.3718619 0.3841190 0.3885068 :EIG00061: 0.4292674 0.4310411 0.4345271 0.4410793 0.4535697 :EIG00066: 0.4553042 0.4731681 0.4734993 0.4924292 0.4933468 :EIG00071: 0.5154350 0.5367012 0.5464209 0.5872519 0.6936487 :EIG00076: 0.7000636 0.7008917 0.7532252 0.7664665 0.8223594 :EIG00081: 0.8275954 0.8535452 0.8790501 0.9334615 0.9336634 :EIG00086: 0.9363129 0.9397520 0.9507691 0.9718684 0.9802949 :EIG00091: 1.0264840 1.0988125 1.0988995 1.1017562 1.1047072 :EIG00096: 1.1234873 1.1327581 1.1530553 1.1540530 1.1556746 :EIG00101: 1.1590893 1.1614557 1.1614784 1.1734979 1.1771650 :EIG00106: 1.1801312 1.1882104 1.2076613 1.2078759 1.2371549 :EIG00111: 1.2597692 1.2721803 1.3121907 1.3770289 1.3770353 :EIG00116: 1.4444438 1.4460021 1.4815914 1.4999726 1.5052940 :EIG00121: 1.5091625 1.5302782 1.5418001 1.5602393 1.5605094 :EIG00126: 1.5631019 1.5999619 1.6133499 1.6337399 1.6393132 :EIG00131: 1.7230888 1.7302990 1.7599926 1.7955506 1.8684637 :EIG00136: 1.8795479 1.9231059 1.9347898 1.9365290 1.9974601 :EIG00141: 1.9975871 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417674 2.00000000 :BAN00061: 61 0.400128 0.432719 2.00000000 :BAN00062: 62 0.414663 0.435290 2.00000000 :BAN00063: 63 0.416991 0.449716 2.00000000 :BAN00064: 64 0.418118 0.454988 2.00000000 :BAN00065: 65 0.425882 0.469662 2.00000000 :BAN00066: 66 0.427334 0.473246 2.00000000 :BAN00067: 67 0.437244 0.480384 2.00000000 :BAN00068: 68 0.437882 0.495907 1.93520447 :BAN00069: 69 0.478224 0.569537 0.06275317 :BAN00070: 70 0.483626 0.574372 0.00204236 :BAN00071: 71 0.508281 0.598621 0.00000000 :BAN00072: 72 0.515419 0.604768 0.00000000 :BAN00073: 73 0.536344 0.632010 0.00000000 :BAN00074: 74 0.546348 0.634356 0.00000000 :BAN00075: 75 0.585324 0.693649 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3079 0.0264 2.1516 2.1557 2.1237 1.1380 1.0614 1.0363 1.0969 0.9754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3691 0.2884 5.2325 0.4257 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.99551 0.27920 0.71632 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0560 0.0264 2.1552 2.1506 2.1212 1.4373 1.2818 1.5108 1.3918 1.4343 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2547 0.3650 0.2893 6.9805 0.4001 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.64733 -0.85493 1.50226 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5291 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2853 1.5735 0.2898 0.0577 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21244 2.67838 0.45154 -0.23909 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062111 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2070 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1909 0.2847 0.2017 0.3436 0.0233 0.3937 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76854 -0.83801 4.38906 4.37948 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.913872055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137354779 Ry :2S 001: 2S -59.077134619 Ry :2PP001: 2P* -50.878441966 Ry :2P 001: 2P -49.963298012 Ry :3S 001: 3S -5.841515705 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137046368 Ry :2S 002: 2S -59.076738651 Ry :2PP002: 2P* -50.878056191 Ry :2P 002: 2P -49.962911407 Ry :3S 002: 3S -5.841169176 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.594 391.594 -0.304 0.000 :1S 003: 1S -858.597104925 Ry :2S 003: 2S -108.076782038 Ry :2PP003: 2P* -96.557268049 Ry :2P 003: 2P -93.875502459 Ry :3S 003: 3S -12.950790359 Ry :3PP003: 3P* -9.080381732 Ry :3P 003: 3P -8.710387769 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446799854 Ry :2S 004: 2S -430.952973825 Ry :2PP004: 2P* -406.070917780 Ry :2P 004: 2P -378.049687962 Ry :3S 004: 3S -90.137848314 Ry :3PP004: 3P* -79.675405088 Ry :3P 004: 3P -74.261940936 Ry :3DD004: 3D* -55.838801334 Ry :3D 004: 3D -54.683505751 Ry :4S 004: 4S -16.850302051 Ry :4PP004: 4P* -13.046804247 Ry :4P 004: 4P -11.909326153 Ry :4DD004: 4D* -5.688047376 Ry :4D 004: 4D -5.494950729 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100085 0.000000 14798.372785 14804.472870 :RTO002: 2 6.099847 0.000000 14798.371843 14804.471689 :RTO003: 3 40.478916 0.000000 34820.807017 34861.285932 :RTO004: 4 272.523761 0.000000 320142.188425 320414.712186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4513695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143115 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05806 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000262 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000060 :DIS : CHARGE DISTANCE ( 0.0000262 for atom 2 spin 1) 0.0000119 :BIG check (qbig,qrms,qtot) 0.873D-05 0.106D-04 0.119D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53311 DISTAN 0.360D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.138D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.271D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Bounds 0.400D+00 0.200D+00 0.279D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.710 RED 0.462 PRED 0.458 NEXT 0.359 :INFO : DMIXM and Projections 0.200D+00 0.359D+00 :DIRP : |BROYD|= 0.660D-04 |PRATT|= 0.156D-04 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.706D-04 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578753 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94222246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.787 -66.787 0.154 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.154 0.000 -66.787 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.154000000 0.000000000 -66.787000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01418 *10**21 V / m**2 V20 TOT/SRF= 0.87831 -0.02737 V22 TOT/SRF= -0.26140 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76849 0.00000 0.00000 -0.76849 0.00000 0.00000 0.00000 -0.24569 0.00000 0.00000 -0.24569 0.00000 0.00000 0.00000 1.01418 0.00000 0.00000 1.01418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51549 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98691 *10**21 V / m**2 V20 TOT/SRF= 0.85469 -0.02731 V22 TOT/SRF= -0.27268 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76614 0.00000 0.00000 -0.76614 0.00000 0.00000 0.00000 -0.22077 0.00000 0.00000 -0.22077 0.00000 0.00000 0.00000 0.98691 0.00000 0.00000 0.98691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55260 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46888 *10**21 V / m**2 V20 TOT/SRF= -0.16928 0.00152 V22 TOT/SRF= -0.37113 -0.00621 V22M TOT/SRF= -0.00376 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27339 -0.00376 0.00000 -0.27341 0.00000 0.00000 -0.00376 0.46887 0.00000 0.00000 0.46888 0.00000 0.00000 0.00000 -0.19547 0.00000 0.00000 -0.19547 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0051 0.0000 0.0051 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16622 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81612 *10**21 V / m**2 V20 TOT/SRF= 3.82164 0.02136 V22 TOT/SRF= -6.60970 -0.03664 V22M TOT/SRF= -0.00112 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81612 -0.00112 0.00000 -8.81612 0.00000 0.00000 -0.00112 4.40327 0.00000 0.00000 4.40327 0.00000 0.00000 0.00000 4.41285 0.00000 0.00000 4.41285 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.393 -458.393 0.443 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750020E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427166E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131273E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131273E-04 :DEN : DENSITY INTEGRALS = -24452.58671406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35528 -0.35528 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35528 -0.77763 v5,v5c,v5x -1.13291 -0.35528 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829621 -3.3822896 -3.3814536 -3.3808209 -3.3771778 :EIG00006: -3.3766390 -3.3756495 -3.3751663 -3.3724817 -3.3719005 :EIG00011: -3.3717457 -3.3712040 -2.0354986 -2.0354291 -2.0353069 :EIG00016: -2.0352813 -2.0352749 -2.0352201 -2.0351560 -2.0351452 :EIG00021: -2.0351345 -2.0351284 -2.0349201 -2.0349175 -2.0344282 :EIG00026: -2.0344157 -2.0343434 -2.0342084 -2.0341569 -2.0341058 :EIG00031: -2.0340301 -2.0340139 -1.4890181 -1.4794646 -0.4318907 :EIG00036: -0.4313268 -0.4263065 -0.3867769 -0.3811130 -0.3810962 :EIG00041: -0.3415334 -0.2415128 -0.2241267 -0.2042572 0.1550009 :EIG00046: 0.1711942 0.1817311 0.2745551 0.2866035 0.2877682 :EIG00051: 0.2950789 0.2986990 0.3262615 0.3386685 0.3545973 :EIG00056: 0.3547997 0.3706241 0.3718618 0.3841192 0.3885068 :EIG00061: 0.4292671 0.4310393 0.4345270 0.4410796 0.4535701 :EIG00066: 0.4553047 0.4731689 0.4734991 0.4924290 0.4933468 :EIG00071: 0.5154360 0.5367019 0.5464211 0.5872514 0.6936472 :EIG00076: 0.7000625 0.7008907 0.7532237 0.7664661 0.8223588 :EIG00081: 0.8275949 0.8535443 0.8790496 0.9334609 0.9336630 :EIG00086: 0.9363120 0.9397513 0.9507689 0.9718676 0.9802941 :EIG00091: 1.0264837 1.0988129 1.0988999 1.1017564 1.1047061 :EIG00096: 1.1234877 1.1327586 1.1530560 1.1540534 1.1556754 :EIG00101: 1.1590897 1.1614561 1.1614788 1.1734976 1.1771659 :EIG00106: 1.1801322 1.1882110 1.2076600 1.2078746 1.2371550 :EIG00111: 1.2597679 1.2721787 1.3121898 1.3770284 1.3770348 :EIG00116: 1.4444425 1.4460008 1.4815901 1.4999710 1.5052934 :EIG00121: 1.5091611 1.5302768 1.5417989 1.5602390 1.5605092 :EIG00126: 1.5631010 1.5999603 1.6133496 1.6337383 1.6393119 :EIG00131: 1.7230877 1.7302985 1.7599914 1.7955495 1.8684626 :EIG00136: 1.8795469 1.9231050 1.9347885 1.9365280 1.9974592 :EIG00141: 1.9975862 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417674 2.00000000 :BAN00061: 61 0.400128 0.432719 2.00000000 :BAN00062: 62 0.414663 0.435289 2.00000000 :BAN00063: 63 0.416992 0.449716 2.00000000 :BAN00064: 64 0.418119 0.454988 2.00000000 :BAN00065: 65 0.425882 0.469662 2.00000000 :BAN00066: 66 0.427334 0.473246 2.00000000 :BAN00067: 67 0.437244 0.480384 2.00000000 :BAN00068: 68 0.437882 0.495906 1.93520756 :BAN00069: 69 0.478224 0.569537 0.06275037 :BAN00070: 70 0.483626 0.574372 0.00204207 :BAN00071: 71 0.508281 0.598621 0.00000000 :BAN00072: 72 0.515420 0.604768 0.00000000 :BAN00073: 73 0.536344 0.632009 0.00000000 :BAN00074: 74 0.546349 0.634355 0.00000000 :BAN00075: 75 0.585324 0.693647 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3079 0.0264 2.1516 2.1557 2.1237 1.1380 1.0614 1.0363 1.0969 0.9754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3691 0.2884 5.2324 0.4257 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.99551 0.27909 0.71642 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908944 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0560 0.0264 2.1552 2.1506 2.1212 1.4373 1.2818 1.5108 1.3918 1.4343 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2547 0.3650 0.2893 6.9805 0.4001 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.64712 -0.85487 1.50199 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5291 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2853 1.5735 0.2898 0.0577 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21251 2.67839 0.45157 -0.23906 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062111 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2070 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1909 0.2847 0.2017 0.3436 0.0233 0.3937 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76853 -0.83802 4.38904 4.37948 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000007 :SUM : SUM OF EIGENVALUES = -157.914079379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137342603 Ry :2S 001: 2S -59.077127292 Ry :2PP001: 2P* -50.878433940 Ry :2P 001: 2P -49.963290046 Ry :3S 001: 3S -5.841514399 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137041922 Ry :2S 002: 2S -59.076735452 Ry :2PP002: 2P* -50.878052793 Ry :2P 002: 2P -49.962908026 Ry :3S 002: 3S -5.841168158 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.599 391.598 -0.294 0.000 :1S 003: 1S -858.597112156 Ry :2S 003: 2S -108.076788601 Ry :2PP003: 2P* -96.557274717 Ry :2P 003: 2P -93.875509112 Ry :3S 003: 3S -12.950795629 Ry :3PP003: 3P* -9.080386974 Ry :3P 003: 3P -8.710392978 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446796565 Ry :2S 004: 2S -430.952970453 Ry :2PP004: 2P* -406.070914410 Ry :2P 004: 2P -378.049684591 Ry :3S 004: 3S -90.137845221 Ry :3PP004: 3P* -79.675401979 Ry :3P 004: 3P -74.261937852 Ry :3DD004: 3D* -55.838798185 Ry :3D 004: 3D -54.683502609 Ry :4S 004: 4S -16.850300047 Ry :4PP004: 4P* -13.046802302 Ry :4P 004: 4P -11.909324282 Ry :4DD004: 4D* -5.688045656 Ry :4D 004: 4D -5.494949032 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100085 0.000000 14798.372636 14804.472722 :RTO002: 2 6.099843 0.000000 14798.371794 14804.471637 :RTO003: 3 40.478975 0.000000 34820.807068 34861.286043 :RTO004: 4 272.523691 0.000000 320142.188317 320414.712008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4513971 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578847 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143207 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05807 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578753 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000089 for atom 2 spin 1) 0.0000053 :BIG check (qbig,qrms,qtot) 0.296D-05 0.410D-05 0.531D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53321 DISTAN 0.171D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.504D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.271D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Bounds 0.400D+00 0.200D+00 0.336D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.710 RED 0.371 PRED 0.359 NEXT 0.298 :INFO : DMIXM and Projections 0.200D+00 0.298D+00 :DIRP : |BROYD|= 0.304D-04 |PRATT|= 0.743D-05 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.718D-04 |PRATT|= 0.262D-04 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578779 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143188 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94221038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.795 -66.795 0.149 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.149 0.000 -66.795 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.149000000 0.000000000 -66.795000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01487 *10**21 V / m**2 V20 TOT/SRF= 0.87891 -0.02737 V22 TOT/SRF= -0.26131 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76874 0.00000 0.00000 -0.76874 0.00000 0.00000 0.00000 -0.24613 0.00000 0.00000 -0.24613 0.00000 0.00000 0.00000 1.01487 0.00000 0.00000 1.01487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51496 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51284E+00 :EFG002: EFG = 0.98657 *10**21 V / m**2 V20 TOT/SRF= 0.85439 -0.02731 V22 TOT/SRF= -0.27245 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76573 0.00000 0.00000 -0.76573 0.00000 0.00000 0.00000 -0.22084 0.00000 0.00000 -0.22084 0.00000 0.00000 0.00000 0.98657 0.00000 0.00000 0.98657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55232 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46859 *10**21 V / m**2 V20 TOT/SRF= -0.16912 0.00152 V22 TOT/SRF= -0.37093 -0.00621 V22M TOT/SRF= -0.00355 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27329 -0.00355 0.00000 -0.27330 0.00000 0.00000 -0.00355 0.46857 0.00000 0.00000 0.46859 0.00000 0.00000 0.00000 -0.19529 0.00000 0.00000 -0.19529 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0048 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16650 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81632 *10**21 V / m**2 V20 TOT/SRF= 3.82167 0.02136 V22 TOT/SRF= -6.60987 -0.03664 V22M TOT/SRF= -0.00085 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81632 -0.00085 0.00000 -8.81632 0.00000 0.00000 -0.00085 4.40343 0.00000 0.00000 4.40343 0.00000 0.00000 0.00000 4.41288 0.00000 0.00000 4.41288 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00107 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.431 -458.431 0.447 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427155E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131120E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131120E-04 :DEN : DENSITY INTEGRALS = -24452.58664946 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35527 -0.77763 v5,v5c,v5x -1.13291 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65659 v5,v5c,v5x -0.46375 0.19285 -0.65659 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829620 -3.3822894 -3.3814535 -3.3808208 -3.3771777 :EIG00006: -3.3766388 -3.3756494 -3.3751662 -3.3724821 -3.3719010 :EIG00011: -3.3717453 -3.3712036 -2.0354978 -2.0354284 -2.0353061 :EIG00016: -2.0352805 -2.0352741 -2.0352194 -2.0351553 -2.0351444 :EIG00021: -2.0351338 -2.0351276 -2.0349194 -2.0349167 -2.0344275 :EIG00026: -2.0344149 -2.0343427 -2.0342077 -2.0341562 -2.0341051 :EIG00031: -2.0340294 -2.0340132 -1.4890192 -1.4794658 -0.4318918 :EIG00036: -0.4313279 -0.4263076 -0.3867781 -0.3811140 -0.3810973 :EIG00041: -0.3415335 -0.2415128 -0.2241266 -0.2042574 0.1550006 :EIG00046: 0.1711939 0.1817308 0.2745550 0.2866035 0.2877681 :EIG00051: 0.2950786 0.2986986 0.3262615 0.3386684 0.3545972 :EIG00056: 0.3547996 0.3706237 0.3718615 0.3841190 0.3885066 :EIG00061: 0.4292668 0.4310393 0.4345267 0.4410794 0.4535702 :EIG00066: 0.4553047 0.4731690 0.4734989 0.4924289 0.4933466 :EIG00071: 0.5154361 0.5367018 0.5464211 0.5872504 0.6936471 :EIG00076: 0.7000624 0.7008905 0.7532231 0.7664654 0.8223580 :EIG00081: 0.8275941 0.8535438 0.8790491 0.9334600 0.9336621 :EIG00086: 0.9363113 0.9397506 0.9507679 0.9718668 0.9802936 :EIG00091: 1.0264827 1.0988119 1.0988989 1.1017553 1.1047054 :EIG00096: 1.1234867 1.1327575 1.1530550 1.1540525 1.1556743 :EIG00101: 1.1590887 1.1614551 1.1614778 1.1734967 1.1771647 :EIG00106: 1.1801311 1.1882100 1.2076596 1.2078742 1.2371541 :EIG00111: 1.2597674 1.2721784 1.3121892 1.3770277 1.3770341 :EIG00116: 1.4444420 1.4460002 1.4815896 1.4999706 1.5052926 :EIG00121: 1.5091605 1.5302764 1.5417984 1.5602382 1.5605084 :EIG00126: 1.5631006 1.5999599 1.6133487 1.6337380 1.6393114 :EIG00131: 1.7230869 1.7302976 1.7599907 1.7955489 1.8684617 :EIG00136: 1.8795462 1.9231044 1.9347879 1.9365274 1.9974584 :EIG00141: 1.9975854 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417674 2.00000000 :BAN00061: 61 0.400128 0.432719 2.00000000 :BAN00062: 62 0.414663 0.435289 2.00000000 :BAN00063: 63 0.416992 0.449716 2.00000000 :BAN00064: 64 0.418118 0.454988 2.00000000 :BAN00065: 65 0.425882 0.469661 2.00000000 :BAN00066: 66 0.427334 0.473246 2.00000000 :BAN00067: 67 0.437244 0.480384 2.00000000 :BAN00068: 68 0.437882 0.495906 1.93520735 :BAN00069: 69 0.478224 0.569536 0.06275042 :BAN00070: 70 0.483626 0.574371 0.00204223 :BAN00071: 71 0.508281 0.598620 0.00000000 :BAN00072: 72 0.515420 0.604768 0.00000000 :BAN00073: 73 0.536344 0.632009 0.00000000 :BAN00074: 74 0.546349 0.634355 0.00000000 :BAN00075: 75 0.585323 0.693647 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.169362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4310 5.3079 0.0264 2.1516 2.1557 2.1237 1.1380 1.0614 1.0363 1.0969 0.9754 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3691 0.2884 5.2324 0.4257 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.99544 0.27920 0.71625 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4269 7.0560 0.0264 2.1552 2.1506 2.1212 1.4373 1.2818 1.5108 1.3918 1.4343 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2547 0.3650 0.2893 6.9805 0.4001 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.64717 -0.85492 1.50209 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591010.0174 0.0103 0.5302 0.5291 0.5317 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2853 1.5735 0.2898 0.0577 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21249 2.67835 0.45156 -0.23907 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062112 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2070 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0473 0.0464 0.0274 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1909 0.2847 0.2017 0.3436 0.0233 0.3937 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76851 -0.83801 4.38905 4.37947 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.914078115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0788583866 = 26.5302493242 sum_i Sigma_oo(i)*n(i)/2= 82.8783994461 *n/2= 83.2805198669 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2441367762 = 26.5473416093 sum_i Sigma_oo(i)*n(i)/2= 83.2768834598 *n/2= 83.4848067628 :EORB -1.24099994477 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137342284 Ry :2S 001: 2S -59.077127390 Ry :2PP001: 2P* -50.878433985 Ry :2P 001: 2P -49.963290096 Ry :3S 001: 3S -5.841514615 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137042452 Ry :2S 002: 2S -59.076735283 Ry :2PP002: 2P* -50.878052703 Ry :2P 002: 2P -49.962907928 Ry :3S 002: 3S -5.841167736 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.620 391.620 -0.294 0.000 :1S 003: 1S -858.597112107 Ry :2S 003: 2S -108.076788296 Ry :2PP003: 2P* -96.557274457 Ry :2P 003: 2P -93.875508847 Ry :3S 003: 3S -12.950794850 Ry :3PP003: 3P* -9.080386201 Ry :3P 003: 3P -8.710392199 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446798655 Ry :2S 004: 2S -430.952972088 Ry :2PP004: 2P* -406.070916132 Ry :2P 004: 2P -378.049686282 Ry :3S 004: 3S -90.137846227 Ry :3PP004: 3P* -79.675403016 Ry :3P 004: 3P -74.261938862 Ry :3DD004: 3D* -55.838799270 Ry :3D 004: 3D -54.683503684 Ry :4S 004: 4S -16.850300885 Ry :4PP004: 4P* -13.046803152 Ry :4P 004: 4P -11.909325141 Ry :4DD004: 4D* -5.688046541 Ry :4D 004: 4D -5.494949922 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100085 0.000000 14798.372630 14804.472715 :RTO002: 2 6.099843 0.000000 14798.371804 14804.471647 :RTO003: 3 40.478947 0.000000 34820.807083 34861.286030 :RTO004: 4 272.523702 0.000000 320142.188380 320414.712081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4514105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.05806 0.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578779 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143188 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000003 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000008 :DIS : CHARGE DISTANCE ( 0.0000059 for atom 2 spin 1) 0.0000024 :BIG check (qbig,qrms,qtot) 0.197D-05 0.240D-05 0.241D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53320 DISTAN 0.908D-05 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.322D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.281D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Bounds 0.317D+00 0.200D+00 0.431D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.810 RED 0.630 PRED 0.298 NEXT 0.232 :INFO : DMIXM and Projections 0.200D+00 0.232D+00 :DIRP : |BROYD|= 0.186D-04 |PRATT|= 0.408D-05 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.275D-04 |PRATT|= 0.165D-04 ANGLE= 61.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578767 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143181 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94221419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.811 -66.811 0.153 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.153 0.000 -66.811 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.153000000 0.000000000 -66.811000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01498 *10**21 V / m**2 V20 TOT/SRF= 0.87899 -0.02737 V22 TOT/SRF= -0.26129 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76878 0.00000 0.00000 -0.76878 0.00000 0.00000 0.00000 -0.24620 0.00000 0.00000 -0.24620 0.00000 0.00000 0.00000 1.01498 0.00000 0.00000 1.01498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51487 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98648 *10**21 V / m**2 V20 TOT/SRF= 0.85431 -0.02731 V22 TOT/SRF= -0.27239 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76563 0.00000 0.00000 -0.76563 0.00000 0.00000 0.00000 -0.22085 0.00000 0.00000 -0.22085 0.00000 0.00000 0.00000 0.98648 0.00000 0.00000 0.98648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55225 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46853 *10**21 V / m**2 V20 TOT/SRF= -0.16911 0.00152 V22 TOT/SRF= -0.37088 -0.00621 V22M TOT/SRF= -0.00350 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27324 -0.00350 0.00000 -0.27326 0.00000 0.00000 -0.00350 0.46851 0.00000 0.00000 0.46853 0.00000 0.00000 0.00000 -0.19527 0.00000 0.00000 -0.19527 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0047 0.0000 0.0047 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16645 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81636 *10**21 V / m**2 V20 TOT/SRF= 3.82167 0.02136 V22 TOT/SRF= -6.60992 -0.03664 V22M TOT/SRF= -0.00079 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81636 -0.00079 0.00000 -8.81636 0.00000 0.00000 -0.00079 4.40347 0.00000 0.00000 4.40347 0.00000 0.00000 0.00000 4.41289 0.00000 0.00000 4.41289 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00107 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.435 -458.435 0.449 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750054E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427157E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427157E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131096E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131096E-04 :DEN : DENSITY INTEGRALS = -24452.58662789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35527 -0.77763 v5,v5c,v5x -1.13291 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829625 -3.3822899 -3.3814541 -3.3808213 -3.3771783 :EIG00006: -3.3766394 -3.3756499 -3.3751667 -3.3724825 -3.3719014 :EIG00011: -3.3717457 -3.3712040 -2.0354976 -2.0354281 -2.0353059 :EIG00016: -2.0352803 -2.0352739 -2.0352191 -2.0351551 -2.0351442 :EIG00021: -2.0351335 -2.0351274 -2.0349191 -2.0349165 -2.0344273 :EIG00026: -2.0344147 -2.0343424 -2.0342074 -2.0341560 -2.0341049 :EIG00031: -2.0340291 -2.0340130 -1.4890190 -1.4794655 -0.4318915 :EIG00036: -0.4313276 -0.4263073 -0.3867779 -0.3811138 -0.3810971 :EIG00041: -0.3415333 -0.2415125 -0.2241263 -0.2042571 0.1550008 :EIG00046: 0.1711942 0.1817310 0.2745549 0.2866034 0.2877680 :EIG00051: 0.2950789 0.2986988 0.3262612 0.3386684 0.3545973 :EIG00056: 0.3547997 0.3706236 0.3718613 0.3841187 0.3885064 :EIG00061: 0.4292666 0.4310395 0.4345264 0.4410791 0.4535699 :EIG00066: 0.4553044 0.4731685 0.4734988 0.4924288 0.4933464 :EIG00071: 0.5154356 0.5367015 0.5464207 0.5872507 0.6936473 :EIG00076: 0.7000625 0.7008906 0.7532234 0.7664655 0.8223582 :EIG00081: 0.8275943 0.8535439 0.8790491 0.9334603 0.9336624 :EIG00086: 0.9363116 0.9397509 0.9507682 0.9718671 0.9802937 :EIG00091: 1.0264830 1.0988122 1.0988992 1.1017556 1.1047057 :EIG00096: 1.1234870 1.1327577 1.1530552 1.1540527 1.1556746 :EIG00101: 1.1590890 1.1614553 1.1614780 1.1734970 1.1771650 :EIG00106: 1.1801313 1.1882102 1.2076598 1.2078744 1.2371544 :EIG00111: 1.2597677 1.2721786 1.3121895 1.3770279 1.3770343 :EIG00116: 1.4444423 1.4460004 1.4815899 1.4999709 1.5052929 :EIG00121: 1.5091608 1.5302766 1.5417987 1.5602385 1.5605087 :EIG00126: 1.5631007 1.5999602 1.6133490 1.6337382 1.6393116 :EIG00131: 1.7230872 1.7302979 1.7599909 1.7955492 1.8684620 :EIG00136: 1.8795465 1.9231046 1.9347882 1.9365276 1.9974586 :EIG00141: 1.9975856 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417673 2.00000000 :BAN00061: 61 0.400128 0.432718 2.00000000 :BAN00062: 62 0.414663 0.435289 2.00000000 :BAN00063: 63 0.416991 0.449716 2.00000000 :BAN00064: 64 0.418118 0.454988 2.00000000 :BAN00065: 65 0.425881 0.469661 2.00000000 :BAN00066: 66 0.427333 0.473246 2.00000000 :BAN00067: 67 0.437244 0.480384 2.00000000 :BAN00068: 68 0.437882 0.495906 1.93520715 :BAN00069: 69 0.478224 0.569536 0.06275066 :BAN00070: 70 0.483626 0.574371 0.00204219 :BAN00071: 71 0.508281 0.598620 0.00000000 :BAN00072: 72 0.515419 0.604768 0.00000000 :BAN00073: 73 0.536344 0.632009 0.00000000 :BAN00074: 74 0.546348 0.634355 0.00000000 :BAN00075: 75 0.585323 0.693647 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3584 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00546 0.64617 0.35929 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65954 -0.53613 1.19567 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815516 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25700 2.51471 0.39440 -0.13740 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061868 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79866 -0.78201 4.40084 4.39782 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921557281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137343035 Ry :2S 001: 2S -59.077128151 Ry :2PP001: 2P* -50.878434748 Ry :2P 001: 2P -49.963290858 Ry :3S 001: 3S -5.841515143 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137043373 Ry :2S 002: 2S -59.076736111 Ry :2PP002: 2P* -50.878053544 Ry :2P 002: 2P -49.962908767 Ry :3S 002: 3S -5.841168262 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.622 391.622 -0.294 0.000 :1S 003: 1S -858.597111970 Ry :2S 003: 2S -108.076788095 Ry :2PP003: 2P* -96.557274265 Ry :2P 003: 2P -93.875508653 Ry :3S 003: 3S -12.950794625 Ry :3PP003: 3P* -9.080385976 Ry :3P 003: 3P -8.710391974 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446798930 Ry :2S 004: 2S -430.952972265 Ry :2PP004: 2P* -406.070916329 Ry :2P 004: 2P -378.049686472 Ry :3S 004: 3S -90.137846237 Ry :3PP004: 3P* -79.675403035 Ry :3P 004: 3P -74.261938873 Ry :3DD004: 3D* -55.838799303 Ry :3D 004: 3D -54.683503715 Ry :4S 004: 4S -16.850300774 Ry :4PP004: 4P* -13.046803038 Ry :4P 004: 4P -11.909325024 Ry :4DD004: 4D* -5.688046416 Ry :4D 004: 4D -5.494949795 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099638 0.000000 14798.372636 14804.472274 :RTO002: 2 6.099643 0.000000 14798.371812 14804.471455 :RTO003: 3 40.478139 0.000000 34820.807085 34861.285224 :RTO004: 4 272.517215 0.000000 320142.188403 320414.705619 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4523875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590873 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0644891 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138138 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07289 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578767 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143181 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011219 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004672 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001073 :DIS : CHARGE DISTANCE ( 0.0046095 for atom 2 spin 1) 0.0013546 :BIG check (qbig,qrms,qtot) 0.154D-02 0.152D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53323 DISTAN 0.545D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.204D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Bounds 0.100D+00 0.200D+00 0.242D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.902 RED ****** PRED 0.232 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.413D-02 :DIRP : |BROYD|= 0.615D-04 |PRATT|= 0.126D-02 ANGLE= 94.8 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.523D-02 ANGLE= 98.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933969 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576229 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143134 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.813 -66.813 0.155 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.155 0.000 -66.813 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.155000000 0.000000000 -66.813000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01446 *10**21 V / m**2 V20 TOT/SRF= 0.87855 -0.02737 V22 TOT/SRF= -0.26134 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76857 0.00000 0.00000 -0.76857 0.00000 0.00000 0.00000 -0.24589 0.00000 0.00000 -0.24589 0.00000 0.00000 0.00000 1.01446 0.00000 0.00000 1.01446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51523 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98643 *10**21 V / m**2 V20 TOT/SRF= 0.85427 -0.02731 V22 TOT/SRF= -0.27255 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76576 0.00000 0.00000 -0.76576 0.00000 0.00000 0.00000 -0.22066 0.00000 0.00000 -0.22066 0.00000 0.00000 0.00000 0.98643 0.00000 0.00000 0.98643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55260 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46883 *10**21 V / m**2 V20 TOT/SRF= -0.16930 0.00151 V22 TOT/SRF= -0.37107 -0.00621 V22M TOT/SRF= -0.00370 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27333 -0.00370 0.00000 -0.27335 0.00000 0.00000 -0.00370 0.46881 0.00000 0.00000 0.46883 0.00000 0.00000 0.00000 -0.19549 0.00000 0.00000 -0.19549 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0050 0.0000 0.0050 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16607 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81638 *10**21 V / m**2 V20 TOT/SRF= 3.82166 0.02136 V22 TOT/SRF= -6.60994 -0.03664 V22M TOT/SRF= -0.00099 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81638 -0.00099 0.00000 -8.81638 0.00000 0.00000 -0.00099 4.40351 0.00000 0.00000 4.40351 0.00000 0.00000 0.00000 4.41287 0.00000 0.00000 4.41287 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.398 -458.397 0.454 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750046E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750046E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427162E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427162E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131287E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131287E-04 :DEN : DENSITY INTEGRALS = -24452.58669615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35528 -0.35528 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35528 -0.77763 v5,v5c,v5x -1.13291 -0.35528 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829616 -3.3822893 -3.3814536 -3.3808209 -3.3771773 :EIG00006: -3.3766388 -3.3756496 -3.3751664 -3.3724810 -3.3718999 :EIG00011: -3.3717444 -3.3712027 -2.0354959 -2.0354264 -2.0353042 :EIG00016: -2.0352786 -2.0352722 -2.0352174 -2.0351533 -2.0351425 :EIG00021: -2.0351318 -2.0351257 -2.0349174 -2.0349147 -2.0344255 :EIG00026: -2.0344130 -2.0343407 -2.0342057 -2.0341542 -2.0341031 :EIG00031: -2.0340274 -2.0340112 -1.4890186 -1.4794652 -0.4318909 :EIG00036: -0.4313270 -0.4263063 -0.3867771 -0.3811133 -0.3810965 :EIG00041: -0.3415312 -0.2415105 -0.2241243 -0.2042552 0.1550027 :EIG00046: 0.1711959 0.1817328 0.2745563 0.2866051 0.2877696 :EIG00051: 0.2950806 0.2987007 0.3262622 0.3386700 0.3545991 :EIG00056: 0.3548015 0.3706251 0.3718629 0.3841201 0.3885079 :EIG00061: 0.4292683 0.4310413 0.4345281 0.4410802 0.4535711 :EIG00066: 0.4553055 0.4731693 0.4735001 0.4924303 0.4933478 :EIG00071: 0.5154363 0.5367024 0.5464220 0.5872521 0.6936489 :EIG00076: 0.7000641 0.7008922 0.7532253 0.7664670 0.8223596 :EIG00081: 0.8275958 0.8535457 0.8790507 0.9334617 0.9336637 :EIG00086: 0.9363130 0.9397523 0.9507692 0.9718685 0.9802954 :EIG00091: 1.0264841 1.0988126 1.0988996 1.1017563 1.1047076 :EIG00096: 1.1234874 1.1327581 1.1530553 1.1540532 1.1556746 :EIG00101: 1.1590893 1.1614557 1.1614785 1.1734981 1.1771650 :EIG00106: 1.1801313 1.1882104 1.2076615 1.2078761 1.2371550 :EIG00111: 1.2597694 1.2721804 1.3121909 1.3770291 1.3770355 :EIG00116: 1.4444439 1.4460023 1.4815916 1.4999728 1.5052943 :EIG00121: 1.5091627 1.5302784 1.5418003 1.5602396 1.5605098 :EIG00126: 1.5631024 1.5999621 1.6133502 1.6337402 1.6393135 :EIG00131: 1.7230890 1.7302994 1.7599928 1.7955510 1.8684640 :EIG00136: 1.8795483 1.9231061 1.9347900 1.9365294 1.9974605 :EIG00141: 1.9975875 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387420 0.417675 2.00000000 :BAN00061: 61 0.400129 0.432720 2.00000000 :BAN00062: 62 0.414664 0.435291 2.00000000 :BAN00063: 63 0.416992 0.449717 2.00000000 :BAN00064: 64 0.418119 0.454989 2.00000000 :BAN00065: 65 0.425883 0.469663 2.00000000 :BAN00066: 66 0.427335 0.473247 2.00000000 :BAN00067: 67 0.437245 0.480385 2.00000000 :BAN00068: 68 0.437883 0.495907 1.93520541 :BAN00069: 69 0.478225 0.569538 0.06275226 :BAN00070: 70 0.483627 0.574373 0.00204233 :BAN00071: 71 0.508282 0.598622 0.00000000 :BAN00072: 72 0.515420 0.604769 0.00000000 :BAN00073: 73 0.536345 0.632011 0.00000000 :BAN00074: 74 0.546349 0.634356 0.00000000 :BAN00075: 75 0.585325 0.693649 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3584 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00560 0.64612 0.35948 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65971 -0.53617 1.19589 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815514 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25698 2.51474 0.39439 -0.13741 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061870 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79867 -0.78202 4.40085 4.39782 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921370660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137349014 Ry :2S 001: 2S -59.077130611 Ry :2PP001: 2P* -50.878437703 Ry :2P 001: 2P -49.963293771 Ry :3S 001: 3S -5.841513983 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137044038 Ry :2S 002: 2S -59.076736433 Ry :2PP002: 2P* -50.878053932 Ry :2P 002: 2P -49.962909151 Ry :3S 002: 3S -5.841167850 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.603 391.603 -0.299 0.000 :1S 003: 1S -858.597110780 Ry :2S 003: 2S -108.076786889 Ry :2PP003: 2P* -96.557273083 Ry :2P 003: 2P -93.875507469 Ry :3S 003: 3S -12.950792903 Ry :3PP003: 3P* -9.080384254 Ry :3P 003: 3P -8.710390245 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446800739 Ry :2S 004: 2S -430.952974334 Ry :2PP004: 2P* -406.070918361 Ry :2P 004: 2P -378.049688518 Ry :3S 004: 3S -90.137848324 Ry :3PP004: 3P* -79.675405123 Ry :3P 004: 3P -74.261940951 Ry :3DD004: 3D* -55.838801406 Ry :3D 004: 3D -54.683505815 Ry :4S 004: 4S -16.850301990 Ry :4PP004: 4P* -13.046804197 Ry :4P 004: 4P -11.909326113 Ry :4DD004: 4D* -5.688047357 Ry :4D 004: 4D -5.494950713 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099633 0.000000 14798.372729 14804.472362 :RTO002: 2 6.099644 0.000000 14798.371826 14804.471470 :RTO003: 3 40.478132 0.000000 34820.807095 34861.285227 :RTO004: 4 272.517298 0.000000 320142.188471 320414.705769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4523763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0645064 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138116 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07290 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933969 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576229 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143134 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004643 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001027 :DIS : CHARGE DISTANCE ( 0.0046273 for atom 2 spin 1) 0.0013554 :BIG check (qbig,qrms,qtot) 0.154D-02 0.152D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53317 DISTAN 0.546D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.205D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Bounds 0.997D-01 0.200D+00 0.316D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 2.954 RED 1.003 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.317D-02 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.129D-02 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.524D-02 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143159 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.794 -66.794 0.155 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.155 0.000 -66.794 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.155000000 0.000000000 -66.794000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01510 *10**21 V / m**2 V20 TOT/SRF= 0.87910 -0.02737 V22 TOT/SRF= -0.26134 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76889 0.00000 0.00000 -0.76889 0.00000 0.00000 0.00000 -0.24620 0.00000 0.00000 -0.24620 0.00000 0.00000 0.00000 1.01510 0.00000 0.00000 1.01510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51491 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98618 *10**21 V / m**2 V20 TOT/SRF= 0.85406 -0.02731 V22 TOT/SRF= -0.27232 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76541 0.00000 0.00000 -0.76541 0.00000 0.00000 0.00000 -0.22077 0.00000 0.00000 -0.22077 0.00000 0.00000 0.00000 0.98618 0.00000 0.00000 0.98618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55227 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46843 *10**21 V / m**2 V20 TOT/SRF= -0.16907 0.00152 V22 TOT/SRF= -0.37080 -0.00621 V22M TOT/SRF= -0.00344 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27318 -0.00344 0.00000 -0.27320 0.00000 0.00000 -0.00344 0.46841 0.00000 0.00000 0.46843 0.00000 0.00000 0.00000 -0.19523 0.00000 0.00000 -0.19523 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0046 0.0000 0.0046 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16646 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81653 *10**21 V / m**2 V20 TOT/SRF= 3.82168 0.02136 V22 TOT/SRF= -6.61008 -0.03664 V22M TOT/SRF= -0.00067 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81653 -0.00067 0.00000 -8.81653 0.00000 0.00000 -0.00067 4.40363 0.00000 0.00000 4.40363 0.00000 0.00000 0.00000 4.41290 0.00000 0.00000 4.41290 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00105 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.435 -458.435 0.451 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747646E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750068E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427152E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131071E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131071E-04 :DEN : DENSITY INTEGRALS = -24452.58655154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35527 -0.77763 v5,v5c,v5x -1.13291 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829614 -3.3822896 -3.3814532 -3.3808205 -3.3771771 :EIG00006: -3.3766392 -3.3756492 -3.3751660 -3.3724806 -3.3718994 :EIG00011: -3.3717448 -3.3712032 -2.0354978 -2.0354284 -2.0353062 :EIG00016: -2.0352805 -2.0352742 -2.0352194 -2.0351553 -2.0351445 :EIG00021: -2.0351338 -2.0351277 -2.0349194 -2.0349167 -2.0344275 :EIG00026: -2.0344150 -2.0343427 -2.0342077 -2.0341562 -2.0341052 :EIG00031: -2.0340294 -2.0340133 -1.4890191 -1.4794656 -0.4318915 :EIG00036: -0.4313276 -0.4263072 -0.3867778 -0.3811138 -0.3810971 :EIG00041: -0.3415326 -0.2415119 -0.2241257 -0.2042566 0.1550015 :EIG00046: 0.1711948 0.1817317 0.2745555 0.2866044 0.2877690 :EIG00051: 0.2950794 0.2986995 0.3262619 0.3386690 0.3545981 :EIG00056: 0.3548005 0.3706246 0.3718622 0.3841198 0.3885074 :EIG00061: 0.4292676 0.4310401 0.4345275 0.4410798 0.4535710 :EIG00066: 0.4553055 0.4731692 0.4734994 0.4924297 0.4933474 :EIG00071: 0.5154363 0.5367024 0.5464215 0.5872510 0.6936478 :EIG00076: 0.7000632 0.7008914 0.7532239 0.7664661 0.8223586 :EIG00081: 0.8275948 0.8535447 0.8790498 0.9334606 0.9336627 :EIG00086: 0.9363119 0.9397513 0.9507683 0.9718675 0.9802944 :EIG00091: 1.0264832 1.0988122 1.0988992 1.1017556 1.1047063 :EIG00096: 1.1234870 1.1327577 1.1530551 1.1540528 1.1556744 :EIG00101: 1.1590890 1.1614553 1.1614781 1.1734972 1.1771649 :EIG00106: 1.1801312 1.1882101 1.2076603 1.2078750 1.2371545 :EIG00111: 1.2597682 1.2721792 1.3121898 1.3770283 1.3770347 :EIG00116: 1.4444427 1.4460010 1.4815904 1.4999715 1.5052933 :EIG00121: 1.5091613 1.5302772 1.5417992 1.5602389 1.5605091 :EIG00126: 1.5631014 1.5999608 1.6133494 1.6337390 1.6393123 :EIG00131: 1.7230877 1.7302984 1.7599915 1.7955498 1.8684626 :EIG00136: 1.8795471 1.9231051 1.9347887 1.9365283 1.9974593 :EIG00141: 1.9975862 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387420 0.417675 2.00000000 :BAN00061: 61 0.400128 0.432720 2.00000000 :BAN00062: 62 0.414663 0.435290 2.00000000 :BAN00063: 63 0.416992 0.449717 2.00000000 :BAN00064: 64 0.418119 0.454989 2.00000000 :BAN00065: 65 0.425882 0.469662 2.00000000 :BAN00066: 66 0.427334 0.473247 2.00000000 :BAN00067: 67 0.437245 0.480385 2.00000000 :BAN00068: 68 0.437883 0.495907 1.93520646 :BAN00069: 69 0.478225 0.569537 0.06275134 :BAN00070: 70 0.483627 0.574372 0.00204220 :BAN00071: 71 0.508282 0.598621 0.00000000 :BAN00072: 72 0.515420 0.604768 0.00000000 :BAN00073: 73 0.536344 0.632010 0.00000000 :BAN00074: 74 0.546349 0.634356 0.00000000 :BAN00075: 75 0.585324 0.693648 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3583 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2828 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00548 0.64602 0.35945 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0049 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65968 -0.53620 1.19588 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815518 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25699 2.51478 0.39442 -0.13743 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061870 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79864 -0.78204 4.40083 4.39781 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921500270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137342103 Ry :2S 001: 2S -59.077126412 Ry :2PP001: 2P* -50.878433116 Ry :2P 001: 2P -49.963289217 Ry :3S 001: 3S -5.841513063 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137045012 Ry :2S 002: 2S -59.076737187 Ry :2PP002: 2P* -50.878054701 Ry :2P 002: 2P -49.962909917 Ry :3S 002: 3S -5.841168427 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.622 391.622 -0.294 0.000 :1S 003: 1S -858.597113904 Ry :2S 003: 2S -108.076789589 Ry :2PP003: 2P* -96.557275846 Ry :2P 003: 2P -93.875510224 Ry :3S 003: 3S -12.950794961 Ry :3PP003: 3P* -9.080386305 Ry :3P 003: 3P -8.710392281 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446800221 Ry :2S 004: 2S -430.952973420 Ry :2PP004: 2P* -406.070917514 Ry :2P 004: 2P -378.049687647 Ry :3S 004: 3S -90.137847079 Ry :3PP004: 3P* -79.675403893 Ry :3P 004: 3P -74.261939715 Ry :3DD004: 3D* -55.838800192 Ry :3D 004: 3D -54.683504597 Ry :4S 004: 4S -16.850301225 Ry :4PP004: 4P* -13.046803476 Ry :4P 004: 4P -11.909325443 Ry :4DD004: 4D* -5.688046797 Ry :4D 004: 4D -5.494950170 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099632 0.000000 14798.372646 14804.472278 :RTO002: 2 6.099643 0.000000 14798.371834 14804.471477 :RTO003: 3 40.478143 0.000000 34820.807121 34861.285264 :RTO004: 4 272.517250 0.000000 320142.188458 320414.705708 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4523981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0645140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138149 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07290 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143159 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004645 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001051 :DIS : CHARGE DISTANCE ( 0.0046294 for atom 2 spin 1) 0.0013525 :BIG check (qbig,qrms,qtot) 0.154D-02 0.152D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53320 DISTAN 0.545D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.205D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Bounds 0.998D-01 0.200D+00 0.400D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.137 RED 0.999 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.998D-01 0.250D-02 :DIRP : |BROYD|= 0.285D-04 |PRATT|= 0.136D-02 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.773D-04 |PRATT|= 0.526D-02 ANGLE= 79.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143159 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.813 -66.813 0.157 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.157 0.000 -66.813 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.157000000 0.000000000 -66.813000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01561 *10**21 V / m**2 V20 TOT/SRF= 0.87954 -0.02737 V22 TOT/SRF= -0.26133 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76913 0.00000 0.00000 -0.76913 0.00000 0.00000 0.00000 -0.24648 0.00000 0.00000 -0.24648 0.00000 0.00000 0.00000 1.01561 0.00000 0.00000 1.01561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51462 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98590 *10**21 V / m**2 V20 TOT/SRF= 0.85382 -0.02731 V22 TOT/SRF= -0.27211 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76507 0.00000 0.00000 -0.76507 0.00000 0.00000 0.00000 -0.22084 0.00000 0.00000 -0.22084 0.00000 0.00000 0.00000 0.98590 0.00000 0.00000 0.98590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55201 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46812 *10**21 V / m**2 V20 TOT/SRF= -0.16893 0.00152 V22 TOT/SRF= -0.37057 -0.00621 V22M TOT/SRF= -0.00323 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27304 -0.00323 0.00000 -0.27306 0.00000 0.00000 -0.00323 0.46810 0.00000 0.00000 0.46812 0.00000 0.00000 0.00000 -0.19506 0.00000 0.00000 -0.19506 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0044 0.0000 0.0044 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16662 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81671 *10**21 V / m**2 V20 TOT/SRF= 3.82170 0.02136 V22 TOT/SRF= -6.61025 -0.03664 V22M TOT/SRF= -0.00039 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81671 -0.00039 0.00000 -8.81671 0.00000 0.00000 -0.00039 4.40379 0.00000 0.00000 4.40379 0.00000 0.00000 0.00000 4.41292 0.00000 0.00000 4.41292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.466 -458.465 0.455 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750091E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427145E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427145E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2130923E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2130923E-04 :DEN : DENSITY INTEGRALS = -24452.58643526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35527 -0.77763 v5,v5c,v5x -1.13291 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65659 v5,v5c,v5x -0.46375 0.19285 -0.65659 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829623 -3.3822899 -3.3814535 -3.3808208 -3.3771781 :EIG00006: -3.3766393 -3.3756494 -3.3751662 -3.3724815 -3.3719004 :EIG00011: -3.3717445 -3.3712028 -2.0354988 -2.0354294 -2.0353072 :EIG00016: -2.0352815 -2.0352751 -2.0352204 -2.0351563 -2.0351455 :EIG00021: -2.0351348 -2.0351287 -2.0349204 -2.0349177 -2.0344285 :EIG00026: -2.0344159 -2.0343437 -2.0342087 -2.0341572 -2.0341061 :EIG00031: -2.0340304 -2.0340142 -1.4890189 -1.4794654 -0.4318913 :EIG00036: -0.4313275 -0.4263072 -0.3867778 -0.3811136 -0.3810969 :EIG00041: -0.3415330 -0.2415122 -0.2241261 -0.2042569 0.1550012 :EIG00046: 0.1711946 0.1817314 0.2745551 0.2866040 0.2877687 :EIG00051: 0.2950792 0.2986992 0.3262615 0.3386687 0.3545978 :EIG00056: 0.3548002 0.3706243 0.3718617 0.3841194 0.3885071 :EIG00061: 0.4292672 0.4310399 0.4345271 0.4410794 0.4535706 :EIG00066: 0.4553053 0.4731687 0.4734991 0.4924294 0.4933472 :EIG00071: 0.5154359 0.5367021 0.5464210 0.5872510 0.6936476 :EIG00076: 0.7000630 0.7008912 0.7532237 0.7664660 0.8223584 :EIG00081: 0.8275946 0.8535444 0.8790494 0.9334605 0.9336626 :EIG00086: 0.9363118 0.9397513 0.9507684 0.9718674 0.9802941 :EIG00091: 1.0264833 1.0988124 1.0988994 1.1017558 1.1047061 :EIG00096: 1.1234872 1.1327579 1.1530554 1.1540530 1.1556748 :EIG00101: 1.1590892 1.1614555 1.1614783 1.1734972 1.1771652 :EIG00106: 1.1801315 1.1882104 1.2076601 1.2078748 1.2371547 :EIG00111: 1.2597681 1.2721789 1.3121898 1.3770282 1.3770346 :EIG00116: 1.4444426 1.4460006 1.4815902 1.4999713 1.5052932 :EIG00121: 1.5091610 1.5302769 1.5417990 1.5602389 1.5605091 :EIG00126: 1.5631011 1.5999606 1.6133494 1.6337386 1.6393120 :EIG00131: 1.7230875 1.7302983 1.7599913 1.7955496 1.8684623 :EIG00136: 1.8795469 1.9231050 1.9347886 1.9365281 1.9974590 :EIG00141: 1.9975860 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417674 2.00000000 :BAN00061: 61 0.400128 0.432719 2.00000000 :BAN00062: 62 0.414663 0.435290 2.00000000 :BAN00063: 63 0.416992 0.449717 2.00000000 :BAN00064: 64 0.418118 0.454989 2.00000000 :BAN00065: 65 0.425882 0.469662 2.00000000 :BAN00066: 66 0.427334 0.473246 2.00000000 :BAN00067: 67 0.437245 0.480384 2.00000000 :BAN00068: 68 0.437883 0.495907 1.93520666 :BAN00069: 69 0.478224 0.569537 0.06275121 :BAN00070: 70 0.483627 0.574372 0.00204213 :BAN00071: 71 0.508282 0.598621 0.00000000 :BAN00072: 72 0.515419 0.604768 0.00000000 :BAN00073: 73 0.536344 0.632010 0.00000000 :BAN00074: 74 0.546349 0.634355 0.00000000 :BAN00075: 75 0.585324 0.693648 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3584 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00542 0.64594 0.35948 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65965 -0.53630 1.19595 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815517 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25700 2.51470 0.39441 -0.13741 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061869 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79866 -0.78200 4.40084 4.39782 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921565117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137341322 Ry :2S 001: 2S -59.077126859 Ry :2PP001: 2P* -50.878433398 Ry :2P 001: 2P -49.963289512 Ry :3S 001: 3S -5.841514363 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137044689 Ry :2S 002: 2S -59.076736585 Ry :2PP002: 2P* -50.878054120 Ry :2P 002: 2P -49.962909333 Ry :3S 002: 3S -5.841167857 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.638 391.638 -0.294 0.000 :1S 003: 1S -858.597116221 Ry :2S 003: 2S -108.076791450 Ry :2PP003: 2P* -96.557277783 Ry :2P 003: 2P -93.875512150 Ry :3S 003: 3S -12.950795999 Ry :3PP003: 3P* -9.080387337 Ry :3P 003: 3P -8.710393297 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446800170 Ry :2S 004: 2S -430.952973040 Ry :2PP004: 2P* -406.070917195 Ry :2P 004: 2P -378.049687307 Ry :3S 004: 3S -90.137846305 Ry :3PP004: 3P* -79.675403139 Ry :3P 004: 3P -74.261938946 Ry :3DD004: 3D* -55.838799464 Ry :3D 004: 3D -54.683503864 Ry :4S 004: 4S -16.850300540 Ry :4PP004: 4P* -13.046802811 Ry :4P 004: 4P -11.909324799 Ry :4DD004: 4D* -5.688046203 Ry :4D 004: 4D -5.494949583 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099636 0.000000 14798.372623 14804.472259 :RTO002: 2 6.099641 0.000000 14798.371836 14804.471477 :RTO003: 3 40.478149 0.000000 34820.807150 34861.285299 :RTO004: 4 272.517220 0.000000 320142.188481 320414.705701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4523917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0644895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138149 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07289 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143159 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004649 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001064 :DIS : CHARGE DISTANCE ( 0.0046104 for atom 2 spin 1) 0.0013529 :BIG check (qbig,qrms,qtot) 0.154D-02 0.151D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53322 DISTAN 0.545D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.204D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Bounds 0.100D+00 0.200D+00 0.386D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.274 RED 0.997 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.259D-02 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.143D-02 ANGLE= 129.4 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.528D-02 ANGLE= 108.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143182 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248625 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.827 -66.827 0.161 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.161 0.000 -66.827 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.161000000 0.000000000 -66.827000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01458 *10**21 V / m**2 V20 TOT/SRF= 0.87865 -0.02737 V22 TOT/SRF= -0.26128 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76857 0.00000 0.00000 -0.76857 0.00000 0.00000 0.00000 -0.24601 0.00000 0.00000 -0.24601 0.00000 0.00000 0.00000 1.01458 0.00000 0.00000 1.01458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51505 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98653 *10**21 V / m**2 V20 TOT/SRF= 0.85436 -0.02731 V22 TOT/SRF= -0.27248 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76574 0.00000 0.00000 -0.76574 0.00000 0.00000 0.00000 -0.22079 0.00000 0.00000 -0.22079 0.00000 0.00000 0.00000 0.98653 0.00000 0.00000 0.98653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55240 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46869 *10**21 V / m**2 V20 TOT/SRF= -0.16921 0.00152 V22 TOT/SRF= -0.37098 -0.00621 V22M TOT/SRF= -0.00356 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27329 -0.00356 0.00000 -0.27330 0.00000 0.00000 -0.00356 0.46868 0.00000 0.00000 0.46869 0.00000 0.00000 0.00000 -0.19539 0.00000 0.00000 -0.19539 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0048 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16624 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81615 *10**21 V / m**2 V20 TOT/SRF= 3.82166 0.02136 V22 TOT/SRF= -6.60971 -0.03664 V22M TOT/SRF= -0.00097 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81615 -0.00097 0.00000 -8.81615 0.00000 0.00000 -0.00097 4.40327 0.00000 0.00000 4.40327 0.00000 0.00000 0.00000 4.41287 0.00000 0.00000 4.41287 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.422 -458.422 0.446 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750037E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427174E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131166E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131166E-04 :DEN : DENSITY INTEGRALS = -24452.58639550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35528 -0.35528 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35528 -0.77763 v5,v5c,v5x -1.13291 -0.35528 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65660 v5,v5c,v5x -0.46375 0.19285 -0.65660 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829632 -3.3822908 -3.3814550 -3.3808223 -3.3771789 :EIG00006: -3.3766403 -3.3756509 -3.3751677 -3.3724829 -3.3719018 :EIG00011: -3.3717466 -3.3712049 -2.0354983 -2.0354289 -2.0353067 :EIG00016: -2.0352810 -2.0352747 -2.0352199 -2.0351558 -2.0351450 :EIG00021: -2.0351343 -2.0351281 -2.0349199 -2.0349172 -2.0344280 :EIG00026: -2.0344154 -2.0343432 -2.0342082 -2.0341567 -2.0341056 :EIG00031: -2.0340299 -2.0340137 -1.4890192 -1.4794658 -0.4318916 :EIG00036: -0.4313277 -0.4263073 -0.3867779 -0.3811139 -0.3810972 :EIG00041: -0.3415332 -0.2415124 -0.2241263 -0.2042571 0.1550009 :EIG00046: 0.1711942 0.1817310 0.2745546 0.2866032 0.2877677 :EIG00051: 0.2950790 0.2986989 0.3262606 0.3386682 0.3545972 :EIG00056: 0.3547996 0.3706234 0.3718609 0.3841182 0.3885061 :EIG00061: 0.4292663 0.4310396 0.4345260 0.4410786 0.4535693 :EIG00066: 0.4553037 0.4731677 0.4734984 0.4924285 0.4933461 :EIG00071: 0.5154348 0.5367008 0.5464202 0.5872509 0.6936472 :EIG00076: 0.7000624 0.7008905 0.7532236 0.7664655 0.8223583 :EIG00081: 0.8275944 0.8535439 0.8790490 0.9334604 0.9336625 :EIG00086: 0.9363117 0.9397509 0.9507684 0.9718672 0.9802938 :EIG00091: 1.0264830 1.0988119 1.0988989 1.1017557 1.1047058 :EIG00096: 1.1234867 1.1327575 1.1530549 1.1540524 1.1556742 :EIG00101: 1.1590886 1.1614550 1.1614778 1.1734971 1.1771646 :EIG00106: 1.1801309 1.1882099 1.2076599 1.2078745 1.2371541 :EIG00111: 1.2597678 1.2721787 1.3121896 1.3770278 1.3770343 :EIG00116: 1.4444422 1.4460005 1.4815901 1.4999710 1.5052929 :EIG00121: 1.5091610 1.5302766 1.5417988 1.5602384 1.5605086 :EIG00126: 1.5631008 1.5999603 1.6133488 1.6337383 1.6393118 :EIG00131: 1.7230874 1.7302979 1.7599911 1.7955494 1.8684622 :EIG00136: 1.8795466 1.9231046 1.9347884 1.9365277 1.9974588 :EIG00141: 1.9975858 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387418 0.417673 2.00000000 :BAN00061: 61 0.400127 0.432718 2.00000000 :BAN00062: 62 0.414662 0.435289 2.00000000 :BAN00063: 63 0.416991 0.449715 2.00000000 :BAN00064: 64 0.418117 0.454987 2.00000000 :BAN00065: 65 0.425881 0.469661 2.00000000 :BAN00066: 66 0.427333 0.473245 2.00000000 :BAN00067: 67 0.437243 0.480383 2.00000000 :BAN00068: 68 0.437881 0.495906 1.93520697 :BAN00069: 69 0.478224 0.569536 0.06275090 :BAN00070: 70 0.483626 0.574371 0.00204213 :BAN00071: 71 0.508281 0.598620 0.00000000 :BAN00072: 72 0.515418 0.604767 0.00000000 :BAN00073: 73 0.536343 0.632009 0.00000000 :BAN00074: 74 0.546348 0.634355 0.00000000 :BAN00075: 75 0.585323 0.693647 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3584 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00556 0.64615 0.35940 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65956 -0.53612 1.19568 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815515 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25698 2.51474 0.39439 -0.13741 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061868 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79867 -0.78203 4.40083 4.39783 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921621820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137341988 Ry :2S 001: 2S -59.077127967 Ry :2PP001: 2P* -50.878434445 Ry :2P 001: 2P -49.963290565 Ry :3S 001: 3S -5.841515635 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137043159 Ry :2S 002: 2S -59.076736696 Ry :2PP002: 2P* -50.878054025 Ry :2P 002: 2P -49.962909257 Ry :3S 002: 3S -5.841169413 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.615 391.615 -0.295 0.000 :1S 003: 1S -858.597113613 Ry :2S 003: 2S -108.076789510 Ry :2PP003: 2P* -96.557275721 Ry :2P 003: 2P -93.875510104 Ry :3S 003: 3S -12.950795448 Ry :3PP003: 3P* -9.080386787 Ry :3P 003: 3P -8.710392772 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446799971 Ry :2S 004: 2S -430.952973268 Ry :2PP004: 2P* -406.070917342 Ry :2P 004: 2P -378.049687482 Ry :3S 004: 3S -90.137847160 Ry :3PP004: 3P* -79.675403962 Ry :3P 004: 3P -74.261939796 Ry :3DD004: 3D* -55.838800236 Ry :3D 004: 3D -54.683504646 Ry :4S 004: 4S -16.850301545 Ry :4PP004: 4P* -13.046803798 Ry :4P 004: 4P -11.909325770 Ry :4DD004: 4D* -5.688047125 Ry :4D 004: 4D -5.494950498 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099638 0.000000 14798.372621 14804.472259 :RTO002: 2 6.099646 0.000000 14798.371800 14804.471446 :RTO003: 3 40.478147 0.000000 34820.807106 34861.285252 :RTO004: 4 272.517244 0.000000 320142.188426 320414.705669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4523695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590859 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0645043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07290 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143182 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046217 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004692 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001066 :DIS : CHARGE DISTANCE ( 0.0046217 for atom 2 spin 1) 0.0013579 :BIG check (qbig,qrms,qtot) 0.154D-02 0.152D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53334 DISTAN 0.547D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.205D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.337D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Bounds 0.998D-01 0.200D+00 0.898D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.372 RED 1.003 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.998D-01 0.111D-02 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.147D-02 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.529D-02 ANGLE= 67.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143199 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.807 -66.807 0.151 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.151 0.000 -66.807 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.151000000 0.000000000 -66.807000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01527 *10**21 V / m**2 V20 TOT/SRF= 0.87925 -0.02737 V22 TOT/SRF= -0.26135 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76899 0.00000 0.00000 -0.76899 0.00000 0.00000 0.00000 -0.24628 0.00000 0.00000 -0.24628 0.00000 0.00000 0.00000 1.01527 0.00000 0.00000 1.01527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51485 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51284E+00 :EFG002: EFG = 0.98628 *10**21 V / m**2 V20 TOT/SRF= 0.85414 -0.02731 V22 TOT/SRF= -0.27229 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76543 0.00000 0.00000 -0.76543 0.00000 0.00000 0.00000 -0.22085 0.00000 0.00000 -0.22085 0.00000 0.00000 0.00000 0.98628 0.00000 0.00000 0.98628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55215 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46834 *10**21 V / m**2 V20 TOT/SRF= -0.16898 0.00152 V22 TOT/SRF= -0.37076 -0.00621 V22M TOT/SRF= -0.00340 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27320 -0.00340 0.00000 -0.27322 0.00000 0.00000 -0.00340 0.46832 0.00000 0.00000 0.46834 0.00000 0.00000 0.00000 -0.19512 0.00000 0.00000 -0.19512 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0046 0.0000 0.0046 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16676 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81649 *10**21 V / m**2 V20 TOT/SRF= 3.82169 0.02136 V22 TOT/SRF= -6.61003 -0.03664 V22M TOT/SRF= -0.00063 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81649 -0.00063 0.00000 -8.81649 0.00000 0.00000 -0.00063 4.40358 0.00000 0.00000 4.40358 0.00000 0.00000 0.00000 4.41291 0.00000 0.00000 4.41291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.449 -458.449 0.454 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750067E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427147E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131002E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131002E-04 :DEN : DENSITY INTEGRALS = -24452.58660789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13290 -0.35527 -0.77763 v5,v5c,v5x -1.13290 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65659 v5,v5c,v5x -0.46375 0.19285 -0.65659 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829629 -3.3822903 -3.3814541 -3.3808214 -3.3771787 :EIG00006: -3.3766398 -3.3756500 -3.3751668 -3.3724827 -3.3719016 :EIG00011: -3.3717457 -3.3712040 -2.0354972 -2.0354278 -2.0353056 :EIG00016: -2.0352799 -2.0352735 -2.0352188 -2.0351547 -2.0351439 :EIG00021: -2.0351332 -2.0351271 -2.0349188 -2.0349162 -2.0344269 :EIG00026: -2.0344144 -2.0343421 -2.0342071 -2.0341557 -2.0341045 :EIG00031: -2.0340288 -2.0340127 -1.4890195 -1.4794660 -0.4318921 :EIG00036: -0.4313282 -0.4263079 -0.3867785 -0.3811143 -0.3810976 :EIG00041: -0.3415337 -0.2415129 -0.2241267 -0.2042575 0.1550003 :EIG00046: 0.1711937 0.1817305 0.2745545 0.2866031 0.2877678 :EIG00051: 0.2950783 0.2986983 0.3262608 0.3386680 0.3545969 :EIG00056: 0.3547993 0.3706233 0.3718608 0.3841185 0.3885061 :EIG00061: 0.4292663 0.4310391 0.4345261 0.4410788 0.4535696 :EIG00066: 0.4553043 0.4731682 0.4734984 0.4924284 0.4933462 :EIG00071: 0.5154353 0.5367013 0.5464203 0.5872500 0.6936468 :EIG00076: 0.7000621 0.7008903 0.7532228 0.7664650 0.8223576 :EIG00081: 0.8275937 0.8535434 0.8790486 0.9334596 0.9336617 :EIG00086: 0.9363110 0.9397503 0.9507676 0.9718665 0.9802932 :EIG00091: 1.0264824 1.0988117 1.0988987 1.1017550 1.1047051 :EIG00096: 1.1234865 1.1327573 1.1530548 1.1540522 1.1556741 :EIG00101: 1.1590885 1.1614549 1.1614776 1.1734964 1.1771645 :EIG00106: 1.1801309 1.1882098 1.2076593 1.2078739 1.2371539 :EIG00111: 1.2597671 1.2721781 1.3121889 1.3770274 1.3770338 :EIG00116: 1.4444418 1.4459999 1.4815893 1.4999703 1.5052923 :EIG00121: 1.5091602 1.5302761 1.5417981 1.5602379 1.5605081 :EIG00126: 1.5631002 1.5999596 1.6133484 1.6337377 1.6393111 :EIG00131: 1.7230866 1.7302972 1.7599903 1.7955486 1.8684613 :EIG00136: 1.8795458 1.9231040 1.9347876 1.9365270 1.9974580 :EIG00141: 1.9975849 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417673 2.00000000 :BAN00061: 61 0.400127 0.432718 2.00000000 :BAN00062: 62 0.414663 0.435289 2.00000000 :BAN00063: 63 0.416991 0.449716 2.00000000 :BAN00064: 64 0.418118 0.454988 2.00000000 :BAN00065: 65 0.425881 0.469661 2.00000000 :BAN00066: 66 0.427333 0.473246 2.00000000 :BAN00067: 67 0.437244 0.480383 2.00000000 :BAN00068: 68 0.437882 0.495906 1.93520692 :BAN00069: 69 0.478224 0.569536 0.06275093 :BAN00070: 70 0.483626 0.574371 0.00204215 :BAN00071: 71 0.508281 0.598620 0.00000000 :BAN00072: 72 0.515419 0.604767 0.00000000 :BAN00073: 73 0.536343 0.632009 0.00000000 :BAN00074: 74 0.546348 0.634355 0.00000000 :BAN00075: 75 0.585323 0.693647 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3584 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00534 0.64605 0.35929 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65956 -0.53621 1.19577 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815516 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25699 2.51470 0.39441 -0.13741 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061868 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79866 -0.78200 4.40084 4.39782 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999993 :SUM : SUM OF EIGENVALUES = -157.921579265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137343293 Ry :2S 001: 2S -59.077128415 Ry :2PP001: 2P* -50.878435015 Ry :2P 001: 2P -49.963291124 Ry :3S 001: 3S -5.841515331 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137044960 Ry :2S 002: 2S -59.076737163 Ry :2PP002: 2P* -50.878054671 Ry :2P 002: 2P -49.962909887 Ry :3S 002: 3S -5.841168454 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.630 391.629 -0.295 0.000 :1S 003: 1S -858.597111038 Ry :2S 003: 2S -108.076787283 Ry :2PP003: 2P* -96.557273426 Ry :2P 003: 2P -93.875507818 Ry :3S 003: 3S -12.950794244 Ry :3PP003: 3P* -9.080385602 Ry :3P 003: 3P -8.710391610 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446799308 Ry :2S 004: 2S -430.952972498 Ry :2PP004: 2P* -406.070916588 Ry :2P 004: 2P -378.049686722 Ry :3S 004: 3S -90.137846301 Ry :3PP004: 3P* -79.675403108 Ry :3P 004: 3P -74.261938940 Ry :3DD004: 3D* -55.838799388 Ry :3D 004: 3D -54.683503797 Ry :4S 004: 4S -16.850300876 Ry :4PP004: 4P* -13.046803151 Ry :4P 004: 4P -11.909325148 Ry :4DD004: 4D* -5.688046569 Ry :4D 004: 4D -5.494949952 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099638 0.000000 14798.372636 14804.472274 :RTO002: 2 6.099641 0.000000 14798.371832 14804.471472 :RTO003: 3 40.478128 0.000000 34820.807071 34861.285199 :RTO004: 4 272.517200 0.000000 320142.188412 320414.705612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4523970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0644839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138137 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07289 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143199 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004686 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001084 :DIS : CHARGE DISTANCE ( 0.0046042 for atom 2 spin 1) 0.0013538 :BIG check (qbig,qrms,qtot) 0.153D-02 0.151D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53318 DISTAN 0.543D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.204D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.336D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.359 RED 0.996 PRED 0.001 NEXT 0.000 :INFO : DMIXM and Projections 0.100D+00 0.484D-03 :DIRP : |BROYD|= 0.154D-04 |PRATT|= 0.146D-02 ANGLE= 140.8 DEGREES :DIRB : |BROYD|= 0.257D-04 |PRATT|= 0.529D-02 ANGLE= 103.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143183 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.820 -66.820 0.159 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.159 0.000 -66.820 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.159000000 0.000000000 -66.820000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01504 *10**21 V / m**2 V20 TOT/SRF= 0.87905 -0.02737 V22 TOT/SRF= -0.26138 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76890 0.00000 0.00000 -0.76890 0.00000 0.00000 0.00000 -0.24614 0.00000 0.00000 -0.24614 0.00000 0.00000 0.00000 1.01504 0.00000 0.00000 1.01504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51501 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98639 *10**21 V / m**2 V20 TOT/SRF= 0.85424 -0.02731 V22 TOT/SRF= -0.27236 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76556 0.00000 0.00000 -0.76556 0.00000 0.00000 0.00000 -0.22083 0.00000 0.00000 -0.22083 0.00000 0.00000 0.00000 0.98639 0.00000 0.00000 0.98639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55224 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46843 *10**21 V / m**2 V20 TOT/SRF= -0.16903 0.00152 V22 TOT/SRF= -0.37082 -0.00621 V22M TOT/SRF= -0.00346 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27323 -0.00346 0.00000 -0.27324 0.00000 0.00000 -0.00346 0.46841 0.00000 0.00000 0.46843 0.00000 0.00000 0.00000 -0.19518 0.00000 0.00000 -0.19518 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0047 0.0000 0.0047 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16664 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81643 *10**21 V / m**2 V20 TOT/SRF= 3.82168 0.02136 V22 TOT/SRF= -6.60998 -0.03664 V22M TOT/SRF= -0.00071 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81643 -0.00071 0.00000 -8.81643 0.00000 0.00000 -0.00071 4.40353 0.00000 0.00000 4.40353 0.00000 0.00000 0.00000 4.41289 0.00000 0.00000 4.41289 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.438 -458.437 0.451 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747657E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747657E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750058E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427151E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427151E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131049E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131049E-04 :DEN : DENSITY INTEGRALS = -24452.58659484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13291 -0.35527 -0.77763 v5,v5c,v5x -1.13291 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65659 v5,v5c,v5x -0.46375 0.19285 -0.65659 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829627 -3.3822900 -3.3814538 -3.3808211 -3.3771785 :EIG00006: -3.3766395 -3.3756497 -3.3751665 -3.3724823 -3.3719012 :EIG00011: -3.3717454 -3.3712037 -2.0354981 -2.0354287 -2.0353064 :EIG00016: -2.0352808 -2.0352744 -2.0352196 -2.0351556 -2.0351447 :EIG00021: -2.0351341 -2.0351279 -2.0349197 -2.0349170 -2.0344278 :EIG00026: -2.0344152 -2.0343429 -2.0342079 -2.0341565 -2.0341054 :EIG00031: -2.0340297 -2.0340135 -1.4890190 -1.4794656 -0.4318916 :EIG00036: -0.4313278 -0.4263075 -0.3867780 -0.3811139 -0.3810972 :EIG00041: -0.3415337 -0.2415130 -0.2241268 -0.2042575 0.1550005 :EIG00046: 0.1711938 0.1817307 0.2745547 0.2866032 0.2877680 :EIG00051: 0.2950784 0.2986985 0.3262611 0.3386681 0.3545970 :EIG00056: 0.3547995 0.3706236 0.3718611 0.3841188 0.3885064 :EIG00061: 0.4292666 0.4310391 0.4345265 0.4410790 0.4535699 :EIG00066: 0.4553046 0.4731685 0.4734986 0.4924287 0.4933464 :EIG00071: 0.5154356 0.5367016 0.5464206 0.5872504 0.6936469 :EIG00076: 0.7000622 0.7008904 0.7532230 0.7664653 0.8223579 :EIG00081: 0.8275940 0.8535437 0.8790489 0.9334600 0.9336621 :EIG00086: 0.9363112 0.9397506 0.9507680 0.9718668 0.9802934 :EIG00091: 1.0264828 1.0988120 1.0988990 1.1017554 1.1047054 :EIG00096: 1.1234869 1.1327577 1.1530552 1.1540526 1.1556745 :EIG00101: 1.1590889 1.1614553 1.1614780 1.1734967 1.1771650 :EIG00106: 1.1801313 1.1882102 1.2076594 1.2078741 1.2371543 :EIG00111: 1.2597673 1.2721782 1.3121891 1.3770277 1.3770341 :EIG00116: 1.4444419 1.4460001 1.4815895 1.4999705 1.5052926 :EIG00121: 1.5091604 1.5302763 1.5417983 1.5602382 1.5605085 :EIG00126: 1.5631004 1.5999598 1.6133488 1.6337379 1.6393113 :EIG00131: 1.7230868 1.7302976 1.7599906 1.7955488 1.8684617 :EIG00136: 1.8795461 1.9231043 1.9347878 1.9365273 1.9974583 :EIG00141: 1.9975853 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417673 2.00000000 :BAN00061: 61 0.400127 0.432719 2.00000000 :BAN00062: 62 0.414663 0.435289 2.00000000 :BAN00063: 63 0.416991 0.449716 2.00000000 :BAN00064: 64 0.418118 0.454988 2.00000000 :BAN00065: 65 0.425881 0.469661 2.00000000 :BAN00066: 66 0.427333 0.473246 2.00000000 :BAN00067: 67 0.437244 0.480384 2.00000000 :BAN00068: 68 0.437882 0.495906 1.93520716 :BAN00069: 69 0.478224 0.569536 0.06275074 :BAN00070: 70 0.483626 0.574371 0.00204210 :BAN00071: 71 0.508281 0.598620 0.00000000 :BAN00072: 72 0.515419 0.604767 0.00000000 :BAN00073: 73 0.536343 0.632009 0.00000000 :BAN00074: 74 0.546348 0.634355 0.00000000 :BAN00075: 75 0.585323 0.693647 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3584 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00539 0.64601 0.35938 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65954 -0.53620 1.19574 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815517 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25701 2.51470 0.39441 -0.13741 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061868 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79867 -0.78201 4.40084 4.39782 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921588048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137342477 Ry :2S 001: 2S -59.077127755 Ry :2PP001: 2P* -50.878434328 Ry :2P 001: 2P -49.963290440 Ry :3S 001: 3S -5.841515033 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137043871 Ry :2S 002: 2S -59.076736413 Ry :2PP002: 2P* -50.878053875 Ry :2P 002: 2P -49.962909095 Ry :3S 002: 3S -5.841168134 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.623 391.623 -0.294 0.000 :1S 003: 1S -858.597112384 Ry :2S 003: 2S -108.076788523 Ry :2PP003: 2P* -96.557274688 Ry :2P 003: 2P -93.875509077 Ry :3S 003: 3S -12.950795146 Ry :3PP003: 3P* -9.080386496 Ry :3P 003: 3P -8.710392496 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446798535 Ry :2S 004: 2S -430.952971857 Ry :2PP004: 2P* -406.070915921 Ry :2P 004: 2P -378.049686064 Ry :3S 004: 3S -90.137845856 Ry :3PP004: 3P* -79.675402652 Ry :3P 004: 3P -74.261938493 Ry :3DD004: 3D* -55.838798917 Ry :3D 004: 3D -54.683503329 Ry :4S 004: 4S -16.850300512 Ry :4PP004: 4P* -13.046802785 Ry :4P 004: 4P -11.909324780 Ry :4DD004: 4D* -5.688046196 Ry :4D 004: 4D -5.494949578 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099638 0.000000 14798.372628 14804.472266 :RTO002: 2 6.099640 0.000000 14798.371821 14804.471461 :RTO003: 3 40.478144 0.000000 34820.807083 34861.285227 :RTO004: 4 272.517199 0.000000 320142.188391 320414.705589 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4523957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0644833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138152 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07289 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143183 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004661 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001082 :DIS : CHARGE DISTANCE ( 0.0046043 for atom 2 spin 1) 0.0013528 :BIG check (qbig,qrms,qtot) 0.153D-02 0.151D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53319 DISTAN 0.544D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.204D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.335D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.354 RED 1.000 PRED 0.000 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.902D-03 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.146D-02 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.614D-04 |PRATT|= 0.529D-02 ANGLE= 56.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3933169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143182 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591921 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248568 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.814 -66.814 0.157 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.157 0.000 -66.814 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.157000000 0.000000000 -66.814000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01485 *10**21 V / m**2 V20 TOT/SRF= 0.87889 -0.02737 V22 TOT/SRF= -0.26164 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76907 0.00000 0.00000 -0.76907 0.00000 0.00000 0.00000 -0.24579 0.00000 0.00000 -0.24579 0.00000 0.00000 0.00000 1.01485 0.00000 0.00000 1.01485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51562 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98615 *10**21 V / m**2 V20 TOT/SRF= 0.85403 -0.02731 V22 TOT/SRF= -0.27237 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76544 0.00000 0.00000 -0.76544 0.00000 0.00000 0.00000 -0.22070 0.00000 0.00000 -0.22070 0.00000 0.00000 0.00000 0.98615 0.00000 0.00000 0.98615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55239 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29351E+00 :EFG003: EFG = 0.46832 *10**21 V / m**2 V20 TOT/SRF= -0.16892 0.00152 V22 TOT/SRF= -0.37078 -0.00621 V22M TOT/SRF= -0.00347 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27325 -0.00347 0.00000 -0.27327 0.00000 0.00000 -0.00347 0.46830 0.00000 0.00000 0.46832 0.00000 0.00000 0.00000 -0.19505 0.00000 0.00000 -0.19505 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0047 0.0000 0.0047 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16703 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17273E+00 :EFG004: EFG = -8.81647 *10**21 V / m**2 V20 TOT/SRF= 3.82168 0.02136 V22 TOT/SRF= -6.61003 -0.03664 V22M TOT/SRF= -0.00064 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81647 -0.00064 0.00000 -8.81647 0.00000 0.00000 -0.00064 4.40358 0.00000 0.00000 4.40358 0.00000 0.00000 0.00000 4.41289 0.00000 0.00000 4.41289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.428 -458.427 0.456 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747629E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747629E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750058E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427149E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131009E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131009E-04 :DEN : DENSITY INTEGRALS = -24452.58640365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13290 -0.35527 -0.77763 v5,v5c,v5x -1.13290 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46375 0.19285 -0.65659 v5,v5c,v5x -0.46375 0.19285 -0.65659 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829634 -3.3822904 -3.3814534 -3.3808207 -3.3771792 :EIG00006: -3.3766398 -3.3756493 -3.3751661 -3.3724815 -3.3719004 :EIG00011: -3.3717445 -3.3712028 -2.0354993 -2.0354299 -2.0353077 :EIG00016: -2.0352820 -2.0352756 -2.0352209 -2.0351568 -2.0351460 :EIG00021: -2.0351353 -2.0351292 -2.0349209 -2.0349183 -2.0344290 :EIG00026: -2.0344165 -2.0343442 -2.0342092 -2.0341578 -2.0341067 :EIG00031: -2.0340309 -2.0340148 -1.4890195 -1.4794660 -0.4318922 :EIG00036: -0.4313283 -0.4263080 -0.3867785 -0.3811144 -0.3810977 :EIG00041: -0.3415344 -0.2415138 -0.2241276 -0.2042583 0.1550000 :EIG00046: 0.1711932 0.1817303 0.2745543 0.2866031 0.2877681 :EIG00051: 0.2950777 0.2986979 0.3262608 0.3386676 0.3545966 :EIG00056: 0.3547992 0.3706239 0.3718610 0.3841193 0.3885064 :EIG00061: 0.4292667 0.4310384 0.4345269 0.4410788 0.4535700 :EIG00066: 0.4553053 0.4731684 0.4734983 0.4924286 0.4933467 :EIG00071: 0.5154353 0.5367019 0.5464202 0.5872497 0.6936462 :EIG00076: 0.7000617 0.7008901 0.7532224 0.7664651 0.8223574 :EIG00081: 0.8275935 0.8535435 0.8790485 0.9334594 0.9336616 :EIG00086: 0.9363105 0.9397500 0.9507673 0.9718663 0.9802930 :EIG00091: 1.0264821 1.0988115 1.0988985 1.1017548 1.1047050 :EIG00096: 1.1234864 1.1327571 1.1530547 1.1540522 1.1556740 :EIG00101: 1.1590884 1.1614548 1.1614775 1.1734961 1.1771645 :EIG00106: 1.1801309 1.1882097 1.2076587 1.2078735 1.2371537 :EIG00111: 1.2597665 1.2721776 1.3121884 1.3770272 1.3770336 :EIG00116: 1.4444412 1.4459996 1.4815889 1.4999699 1.5052920 :EIG00121: 1.5091597 1.5302757 1.5417978 1.5602377 1.5605080 :EIG00126: 1.5630999 1.5999592 1.6133482 1.6337373 1.6393110 :EIG00131: 1.7230863 1.7302971 1.7599901 1.7955483 1.8684613 :EIG00136: 1.8795457 1.9231036 1.9347872 1.9365268 1.9974579 :EIG00141: 1.9975849 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387419 0.417674 2.00000000 :BAN00061: 61 0.400127 0.432719 2.00000000 :BAN00062: 62 0.414664 0.435289 2.00000000 :BAN00063: 63 0.416991 0.449717 2.00000000 :BAN00064: 64 0.418118 0.454989 2.00000000 :BAN00065: 65 0.425882 0.469661 2.00000000 :BAN00066: 66 0.427334 0.473246 2.00000000 :BAN00067: 67 0.437244 0.480384 2.00000000 :BAN00068: 68 0.437882 0.495906 1.93520666 :BAN00069: 69 0.478224 0.569536 0.06275147 :BAN00070: 70 0.483626 0.574371 0.00204186 :BAN00071: 71 0.508281 0.598620 0.00000000 :BAN00072: 72 0.515419 0.604767 0.00000000 :BAN00073: 73 0.536343 0.632009 0.00000000 :BAN00074: 74 0.546349 0.634354 0.00000000 :BAN00075: 75 0.585323 0.693646 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3584 0.0264 2.1519 2.1556 2.1236 1.1525 1.0643 1.0468 1.1091 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00527 0.64553 0.35975 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3883 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9294 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.65959 -0.53640 1.19600 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815520 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25703 2.51468 0.39443 -0.13741 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061869 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4810 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79867 -0.78200 4.40084 4.39783 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921652858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137342067 Ry :2S 001: 2S -59.077127403 Ry :2PP001: 2P* -50.878433967 Ry :2P 001: 2P -49.963290080 Ry :3S 001: 3S -5.841514883 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137044484 Ry :2S 002: 2S -59.076736925 Ry :2PP002: 2P* -50.878054414 Ry :2P 002: 2P -49.962909632 Ry :3S 002: 3S -5.841167796 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.617 391.617 -0.296 0.000 :1S 003: 1S -858.597113741 Ry :2S 003: 2S -108.076789853 Ry :2PP003: 2P* -96.557276020 Ry :2P 003: 2P -93.875510409 Ry :3S 003: 3S -12.950796421 Ry :3PP003: 3P* -9.080387768 Ry :3P 003: 3P -8.710393765 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446798787 Ry :2S 004: 2S -430.952972116 Ry :2PP004: 2P* -406.070916177 Ry :2P 004: 2P -378.049686321 Ry :3S 004: 3S -90.137846150 Ry :3PP004: 3P* -79.675402945 Ry :3P 004: 3P -74.261938787 Ry :3DD004: 3D* -55.838799206 Ry :3D 004: 3D -54.683503619 Ry :4S 004: 4S -16.850300827 Ry :4PP004: 4P* -13.046803101 Ry :4P 004: 4P -11.909325099 Ry :4DD004: 4D* -5.688046519 Ry :4D 004: 4D -5.494949903 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099636 0.000000 14798.372622 14804.472259 :RTO002: 2 6.099630 0.000000 14798.371836 14804.471466 :RTO003: 3 40.478156 0.000000 34820.807086 34861.285242 :RTO004: 4 272.517197 0.000000 320142.188386 320414.705583 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4524103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0644695 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138181 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07289 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3933169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143182 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591921 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0045925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004636 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001088 :DIS : CHARGE DISTANCE ( 0.0045925 for atom 2 spin 1) 0.0013489 :BIG check (qbig,qrms,qtot) 0.153D-02 0.151D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53315 DISTAN 0.542D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.203D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.341D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Bounds 0.100D+00 0.200D+00 0.362D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.405 RED 0.998 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.276D-02 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.148D-02 ANGLE= 11.3 DEGREES :DIRB : |BROYD|= 0.324D-03 |PRATT|= 0.529D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3932414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576419 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578982 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143204 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591985 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95248225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.810 -66.810 0.160 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.160 0.000 -66.810 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.160000000 0.000000000 -66.810000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51284E+00 :EFG001: EFG = 1.01381 *10**21 V / m**2 V20 TOT/SRF= 0.87799 -0.02737 V22 TOT/SRF= -0.26307 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76998 0.00000 0.00000 -0.76998 0.00000 0.00000 0.00000 -0.24384 0.00000 0.00000 -0.24384 0.00000 0.00000 0.00000 1.01381 0.00000 0.00000 1.01381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.51897 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51285E+00 :EFG002: EFG = 0.98462 *10**21 V / m**2 V20 TOT/SRF= 0.85270 -0.02732 V22 TOT/SRF= -0.27241 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76471 0.00000 0.00000 -0.76471 0.00000 0.00000 0.00000 -0.21990 0.00000 0.00000 -0.21990 0.00000 0.00000 0.00000 0.98462 0.00000 0.00000 0.98462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55332 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29350E+00 :EFG003: EFG = 0.46780 *10**21 V / m**2 V20 TOT/SRF= -0.16829 0.00152 V22 TOT/SRF= -0.37063 -0.00620 V22M TOT/SRF= -0.00353 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27346 -0.00353 0.00000 -0.27348 0.00000 0.00000 -0.00353 0.46779 0.00000 0.00000 0.46780 0.00000 0.00000 0.00000 -0.19432 0.00000 0.00000 -0.19432 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0048 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16922 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17272E+00 :EFG004: EFG = -8.81671 *10**21 V / m**2 V20 TOT/SRF= 3.82168 0.02136 V22 TOT/SRF= -6.61027 -0.03664 V22M TOT/SRF= -0.00036 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81671 -0.00036 0.00000 -8.81671 0.00000 0.00000 -0.00036 4.40382 0.00000 0.00000 4.40382 0.00000 0.00000 0.00000 4.41290 0.00000 0.00000 4.41290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.382 -458.382 0.479 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2747508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427148E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2130834E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2130834E-04 :DEN : DENSITY INTEGRALS = -24452.58535407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35527 -0.35527 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60289 -0.60289 :VZERO:v0,v0c,v0x -1.13290 -0.35527 -0.77763 v5,v5c,v5x -1.13290 -0.35527 -0.77763 :VZERY:v0,v0c,v0x -1.41198 -0.60289 -0.80909 v5,v5c,v5x -1.41198 -0.60289 -0.80909 :VZERX:v0,v0c,v0x -0.46374 0.19285 -0.65659 v5,v5c,v5x -0.46374 0.19285 -0.65659 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829671 -3.3822924 -3.3814511 -3.3808184 -3.3771831 :EIG00006: -3.3766416 -3.3756472 -3.3751639 -3.3724770 -3.3718959 :EIG00011: -3.3717385 -3.3711967 -2.0355038 -2.0354346 -2.0353121 :EIG00016: -2.0352865 -2.0352801 -2.0352254 -2.0351614 -2.0351506 :EIG00021: -2.0351400 -2.0351338 -2.0349255 -2.0349228 -2.0344336 :EIG00026: -2.0344209 -2.0343486 -2.0342137 -2.0341624 -2.0341113 :EIG00031: -2.0340356 -2.0340194 -1.4890235 -1.4794700 -0.4318965 :EIG00036: -0.4313326 -0.4263118 -0.3867822 -0.3811187 -0.3811020 :EIG00041: -0.3415370 -0.2415171 -0.2241306 -0.2042613 0.1549981 :EIG00046: 0.1711906 0.1817291 0.2745527 0.2866027 0.2877697 :EIG00051: 0.2950740 0.2986955 0.3262597 0.3386658 0.3545956 :EIG00056: 0.3547987 0.3706260 0.3718605 0.3841221 0.3885070 :EIG00061: 0.4292678 0.4310353 0.4345295 0.4410778 0.4535712 :EIG00066: 0.4553096 0.4731679 0.4734968 0.4924287 0.4933486 :EIG00071: 0.5154339 0.5367038 0.5464185 0.5872452 0.6936431 :EIG00076: 0.7000595 0.7008890 0.7532195 0.7664636 0.8223541 :EIG00081: 0.8275904 0.8535425 0.8790471 0.9334559 0.9336587 :EIG00086: 0.9363066 0.9397464 0.9507626 0.9718630 0.9802912 :EIG00091: 1.0264775 1.0988070 1.0988942 1.1017504 1.1047035 :EIG00096: 1.1234825 1.1327528 1.1530501 1.1540491 1.1556696 :EIG00101: 1.1590841 1.1614510 1.1614737 1.1734922 1.1771602 :EIG00106: 1.1801264 1.1882053 1.2076555 1.2078709 1.2371497 :EIG00111: 1.2597626 1.2721743 1.3121845 1.3770242 1.3770305 :EIG00116: 1.4444377 1.4459972 1.4815861 1.4999677 1.5052888 :EIG00121: 1.5091566 1.5302733 1.5417948 1.5602341 1.5605047 :EIG00126: 1.5630976 1.5999569 1.6133446 1.6337353 1.6393100 :EIG00131: 1.7230832 1.7302940 1.7599874 1.7955459 1.8684593 :EIG00136: 1.8795436 1.9230998 1.9347841 1.9365240 1.9974558 :EIG00141: 1.9975829 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387422 0.417675 2.00000000 :BAN00061: 61 0.400127 0.432722 2.00000000 :BAN00062: 62 0.414667 0.435290 2.00000000 :BAN00063: 63 0.416992 0.449720 2.00000000 :BAN00064: 64 0.418120 0.454993 2.00000000 :BAN00065: 65 0.425884 0.469659 2.00000000 :BAN00066: 66 0.427336 0.473245 2.00000000 :BAN00067: 67 0.437246 0.480384 2.00000000 :BAN00068: 68 0.437883 0.495906 1.93520250 :BAN00069: 69 0.478222 0.569533 0.06275677 :BAN00070: 70 0.483628 0.574369 0.00204073 :BAN00071: 71 0.508280 0.598617 0.00000000 :BAN00072: 72 0.515417 0.604765 0.00000000 :BAN00073: 73 0.536342 0.632007 0.00000000 :BAN00074: 74 0.546350 0.634353 0.00000000 :BAN00075: 75 0.585321 0.693643 0.00000000 Energy to separate low and high energystates: 0.10500 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.219654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3583 0.0264 2.1519 2.1556 2.1236 1.1524 1.0643 1.0468 1.1090 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2991 6.0619 -3.3385 0.0755 -0.2828 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2527 0.3691 0.2884 5.2829 0.4253 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -1.00460 0.64289 0.36171 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.858128 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3929 6.4272 7.0048 0.0264 2.1551 2.1509 2.1212 1.4295 1.2676 1.4980 1.3882 1.4214 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2991 6.0619 -3.3382 0.0754 -0.2829 0.0062 -0.5004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3050 0.2543 0.3653 0.2894 6.9293 0.4003 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.66004 -0.53762 1.19766 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.815531 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1948 1.590610.0175 0.0103 0.5303 0.5292 0.5312 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2599 0.0175 -0.3879 9.9596 -2.0347 0.0004 -1.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2855 1.5732 0.2897 0.0579 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25710 2.51453 0.39453 -0.13743 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061876 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2069 0.0243 1.6555 1.6433 1.6433 0.0446 0.0414 0.0472 0.0464 0.0273 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4811 4.7512 -0.3990 0.0053 -0.2765 0.0009 -0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2801 0.1908 0.2846 0.2016 0.3435 0.0233 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79872 -0.78194 4.40085 4.39787 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921897472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137341774 Ry :2S 001: 2S -59.077126683 Ry :2PP001: 2P* -50.878433304 Ry :2P 001: 2P -49.963289412 Ry :3S 001: 3S -5.841514096 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137046900 Ry :2S 002: 2S -59.076738923 Ry :2PP002: 2P* -50.878056536 Ry :2P 002: 2P -49.962911741 Ry :3S 002: 3S -5.841165591 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.591 391.591 -0.302 0.000 :1S 003: 1S -858.597119069 Ry :2S 003: 2S -108.076794980 Ry :2PP003: 2P* -96.557281181 Ry :2P 003: 2P -93.875515566 Ry :3S 003: 3S -12.950801038 Ry :3PP003: 3P* -9.080392377 Ry :3P 003: 3P -8.710398361 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446803882 Ry :2S 004: 2S -430.952977008 Ry :2PP004: 2P* -406.070921102 Ry :2P 004: 2P -378.049691235 Ry :3S 004: 3S -90.137850768 Ry :3PP004: 3P* -79.675407579 Ry :3P 004: 3P -74.261943403 Ry :3DD004: 3D* -55.838803863 Ry :3D 004: 3D -54.683508270 Ry :4S 004: 4S -16.850304979 Ry :4PP004: 4P* -13.046807236 Ry :4P 004: 4P -11.909329210 Ry :4DD004: 4D* -5.688050586 Ry :4D 004: 4D -5.494953962 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099627 0.000000 14798.372618 14804.472246 :RTO002: 2 6.099579 0.000000 14798.371914 14804.471493 :RTO003: 3 40.478187 0.000000 34820.807104 34861.285291 :RTO004: 4 272.517278 0.000000 320142.188451 320414.705729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4524933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0643926 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8138298 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0590570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07286 0.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3932414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576419 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578982 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8143204 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0591985 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0045277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004558 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001081 :DIS : CHARGE DISTANCE ( 0.0045277 for atom 2 spin 1) 0.0013297 :BIG check (qbig,qrms,qtot) 0.151D-02 0.149D-02 0.133D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.53293 DISTAN 0.533D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.201D-01 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.342D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Bounds 0.102D+00 0.200D+00 0.800D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.417 RED 0.986 PRED 0.003 NEXT 0.125 :INFO : DMIXM and Projections 0.102D+00 0.125D+00 :DIRP : |BROYD|= 0.123D-01 |PRATT|= 0.148D-02 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.229D-01 |PRATT|= 0.529D-02 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3878572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590536 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8144960 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95246431 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.791 -66.791 0.177 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.177 0.000 -66.791 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.177000000 0.000000000 -66.791000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51262E+00 :EFG001: EFG = 0.94697 *10**21 V / m**2 V20 TOT/SRF= 0.82010 -0.02739 V22 TOT/SRF= -0.36234 -0.00157 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83583 0.00000 0.00000 -0.83583 0.00000 0.00000 0.00000 -0.11115 0.00000 0.00000 -0.11115 0.00000 0.00000 0.00000 0.94697 0.00000 0.00000 0.94697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76526 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.88110 *10**21 V / m**2 V20 TOT/SRF= 0.76306 -0.02752 V22 TOT/SRF= -0.27510 -0.00096 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71565 0.00000 0.00000 -0.71565 0.00000 0.00000 0.00000 -0.16545 0.00000 0.00000 -0.16545 0.00000 0.00000 0.00000 0.88110 0.00000 0.00000 0.88110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62445 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29322E+00 :EFG003: EFG = 0.43105 *10**21 V / m**2 V20 TOT/SRF= -0.12299 0.00155 V22 TOT/SRF= -0.35995 -0.00612 V22M TOT/SRF= -0.00801 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.28894 -0.00801 0.00000 -0.28903 0.00000 0.00000 -0.00801 0.43096 0.00000 0.00000 0.43105 0.00000 0.00000 0.00000 -0.14202 0.00000 0.00000 -0.14202 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0111 0.0000 0.0111 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.34104 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17242E+00 :EFG004: EFG = -8.83427 *10**21 V / m**2 V20 TOT/SRF= 3.82225 0.02139 V22 TOT/SRF= -6.62746 -0.03674 V22M TOT/SRF= 0.01980 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83424 0.01980 0.00000 -8.83427 0.00000 0.00000 0.01980 4.42069 0.00000 0.00000 4.42072 0.00000 0.00000 0.00000 4.41355 0.00000 0.00000 4.41355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00081 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.971 -455.967 1.791 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2739104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2739104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750293E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427237E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2118810E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2118810E-04 :DEN : DENSITY INTEGRALS = -24452.52192123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35486 -0.35486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60273 -0.60273 :VZERO:v0,v0c,v0x -1.13237 -0.35486 -0.77751 v5,v5c,v5x -1.13237 -0.35486 -0.77751 :VZERY:v0,v0c,v0x -1.41171 -0.60273 -0.80898 v5,v5c,v5x -1.41171 -0.60273 -0.80898 :VZERX:v0,v0c,v0x -0.46368 0.19285 -0.65653 v5,v5c,v5x -0.46368 0.19285 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832380 -3.3823920 -3.3812784 -3.3806455 -3.3774698 :EIG00006: -3.3767258 -3.3754802 -3.3749969 -3.3721679 -3.3715893 :EIG00011: -3.3713152 -3.3707705 -2.0357817 -2.0357262 -2.0355901 :EIG00016: -2.0355645 -2.0355581 -2.0355113 -2.0354544 -2.0354352 :EIG00021: -2.0354316 -2.0354255 -2.0352114 -2.0352087 -2.0347176 :EIG00026: -2.0347024 -2.0346275 -2.0344931 -2.0344557 -2.0343993 :EIG00031: -2.0343263 -2.0343121 -1.4892895 -1.4797349 -0.4321839 :EIG00036: -0.4316205 -0.4265653 -0.3870352 -0.3814017 -0.3813850 :EIG00041: -0.3417162 -0.2417356 -0.2243315 -0.2044694 0.1548653 :EIG00046: 0.1710130 0.1816440 0.2744497 0.2865780 0.2878803 :EIG00051: 0.2948300 0.2985294 0.3261845 0.3385423 0.3545210 :EIG00056: 0.3547646 0.3707674 0.3718304 0.3843212 0.3885467 :EIG00061: 0.4293441 0.4308311 0.4347128 0.4410147 0.4536535 :EIG00066: 0.4556117 0.4731460 0.4734021 0.4924347 0.4934814 :EIG00071: 0.5153468 0.5368437 0.5463076 0.5869430 0.6934401 :EIG00076: 0.6999130 0.7008215 0.7530177 0.7663648 0.8221327 :EIG00081: 0.8273764 0.8534728 0.8789468 0.9332161 0.9334556 :EIG00086: 0.9360388 0.9395083 0.9504501 0.9716409 0.9801658 :EIG00091: 1.0261722 1.0985146 1.0986087 1.1014563 1.1045979 :EIG00096: 1.1232228 1.1324621 1.1527510 1.1538398 1.1553770 :EIG00101: 1.1588034 1.1611989 1.1612201 1.1732271 1.1768741 :EIG00106: 1.1798343 1.1879180 1.2074347 1.2076914 1.2368821 :EIG00111: 1.2594982 1.2719561 1.3119223 1.3768225 1.3768226 :EIG00116: 1.4441985 1.4458337 1.4813929 1.4998124 1.5050696 :EIG00121: 1.5089440 1.5301058 1.5415951 1.5599961 1.5602870 :EIG00126: 1.5629454 1.5998016 1.6131048 1.6336005 1.6392333 :EIG00131: 1.7228761 1.7300852 1.7598008 1.7953762 1.8683194 :EIG00136: 1.8793948 1.9228493 1.9345802 1.9363367 1.9973057 :EIG00141: 1.9974389 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387622 0.417792 2.00000000 :BAN00061: 61 0.400115 0.432908 2.00000000 :BAN00062: 62 0.414910 0.435334 2.00000000 :BAN00063: 63 0.417045 0.449934 2.00000000 :BAN00064: 64 0.418251 0.455295 2.00000000 :BAN00065: 65 0.426024 0.469543 2.00000000 :BAN00066: 66 0.427490 0.473188 2.00000000 :BAN00067: 67 0.437362 0.480436 2.00000000 :BAN00068: 68 0.437964 0.495927 1.93491831 :BAN00069: 69 0.478147 0.569388 0.06311900 :BAN00070: 70 0.483650 0.574234 0.00196269 :BAN00071: 71 0.508256 0.598460 0.00000000 :BAN00072: 72 0.515330 0.604611 0.00000000 :BAN00073: 73 0.536245 0.631933 0.00000000 :BAN00074: 74 0.546462 0.634266 0.00000000 :BAN00075: 75 0.585245 0.693440 0.00000000 Energy to separate low and high energystates: 0.10487 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3572 0.0264 2.1519 2.1557 2.1236 1.1512 1.0651 1.0480 1.1065 0.9864 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3385 0.0755 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2525 0.3692 0.2883 5.2817 0.4254 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.95428 0.46195 0.49232 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854329 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0013 0.0264 2.1550 2.1509 2.1212 1.4282 1.2682 1.4981 1.3864 1.4203 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3381 0.0753 -0.2831 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2542 0.3652 0.2893 6.9260 0.4004 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.68990 -0.62062 1.31052 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816281 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591310.0175 0.0103 0.5305 0.5294 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0350 0.0004 -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 :EPH003: 0.0759 0.2855 1.5739 0.2897 0.0579 0.3938 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26170 2.50477 0.40116 -0.13946 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062393 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3993 0.0053 -0.2767 0.0009 -0.2776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3435 0.0234 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80095 -0.77797 4.40087 4.40007 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.937064639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137281865 Ry :2S 001: 2S -59.077043844 Ry :2PP001: 2P* -50.878353321 Ry :2P 001: 2P -49.963209176 Ry :3S 001: 3S -5.841445420 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137185334 Ry :2S 002: 2S -59.076850320 Ry :2PP002: 2P* -50.878175960 Ry :2P 002: 2P -49.963030336 Ry :3S 002: 3S -5.841003272 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.234 390.233 -0.576 0.000 :1S 003: 1S -858.597434295 Ry :2S 003: 2S -108.077101831 Ry :2PP003: 2P* -96.557589307 Ry :2P 003: 2P -93.875823517 Ry :3S 003: 3S -12.951088965 Ry :3PP003: 3P* -9.080679976 Ry :3P 003: 3P -8.710685473 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.447109830 Ry :2S 004: 2S -430.953271718 Ry :2PP004: 2P* -406.071217542 Ry :2P 004: 2P -378.049987044 Ry :3S 004: 3S -90.138133039 Ry :3PP004: 3P* -79.675690618 Ry :3P 004: 3P -74.262225604 Ry :3DD004: 3D* -55.839087824 Ry :3D 004: 3D -54.683791981 Ry :4S 004: 4S -16.850566526 Ry :4PP004: 4P* -13.047068113 Ry :4P 004: 4P -11.909589158 Ry :4DD004: 4D* -5.688308972 Ry :4D 004: 4D -5.495212105 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099080 0.000000 14798.371900 14804.470980 :RTO002: 2 6.096153 0.000000 14798.376914 14804.473067 :RTO003: 3 40.479978 0.000000 34820.807857 34861.287835 :RTO004: 4 272.522179 0.000000 320142.191404 320414.713583 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4584214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8146185 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07083 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3878572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590536 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8144960 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001524 :DIS : CHARGE DISTANCE ( 0.0002421 for atom 2 spin 1) 0.0001560 :BIG check (qbig,qrms,qtot) 0.807D-04 0.115D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52017 DISTAN 0.879D-03 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.214D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Bounds 0.200D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.320 RED 0.112 PRED 0.125 NEXT 0.974 :INFO : DMIXM and Projections 0.103D+00 0.974D+00 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.239D-03 ANGLE= 79.2 DEGREES :DIRB : |BROYD|= 0.788D-03 |PRATT|= 0.597D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3877261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145148 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95121849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.745 -65.734 1.215 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.215 0.000 -65.734 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.215000000 0.000000000 -65.734000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51261E+00 :EFG001: EFG = 0.94712 *10**21 V / m**2 V20 TOT/SRF= 0.82023 -0.02739 V22 TOT/SRF= -0.36437 -0.00158 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83793 0.00000 0.00000 -0.83793 0.00000 0.00000 0.00000 -0.10919 0.00000 0.00000 -0.10919 0.00000 0.00000 0.00000 0.94712 0.00000 0.00000 0.94712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76944 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51306E+00 :EFG002: EFG = 0.88110 *10**21 V / m**2 V20 TOT/SRF= 0.76305 -0.02753 V22 TOT/SRF= -0.27582 -0.00096 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71637 0.00000 0.00000 -0.71637 0.00000 0.00000 0.00000 -0.16473 0.00000 0.00000 -0.16473 0.00000 0.00000 0.00000 0.88110 0.00000 0.00000 0.88110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62609 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29322E+00 :EFG003: EFG = 0.43075 *10**21 V / m**2 V20 TOT/SRF= -0.12149 0.00156 V22 TOT/SRF= -0.36050 -0.00613 V22M TOT/SRF= -0.00897 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29036 -0.00897 0.00000 -0.29047 0.00000 0.00000 -0.00897 0.43064 0.00000 0.00000 0.43075 0.00000 0.00000 0.00000 -0.14028 0.00000 0.00000 -0.14028 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0124 0.0000 0.0124 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.7 :ETA003: ASYMM. ETA = 0.34866 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17241E+00 :EFG004: EFG = -8.83441 *10**21 V / m**2 V20 TOT/SRF= 3.82248 0.02138 V22 TOT/SRF= -6.62748 -0.03673 V22M TOT/SRF= 0.01931 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83438 0.01931 0.00000 -8.83441 0.00000 0.00000 0.01931 4.42057 0.00000 0.00000 4.42060 0.00000 0.00000 0.00000 4.41381 0.00000 0.00000 4.41381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00077 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.350 -456.347 1.645 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2739376E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2739376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750293E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427463E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427463E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2119204E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2119204E-04 :DEN : DENSITY INTEGRALS = -24452.52628076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35487 -0.35487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60273 -0.60273 :VZERO:v0,v0c,v0x -1.13237 -0.35487 -0.77751 v5,v5c,v5x -1.13237 -0.35487 -0.77751 :VZERY:v0,v0c,v0x -1.41170 -0.60273 -0.80898 v5,v5c,v5x -1.41170 -0.60273 -0.80898 :VZERX:v0,v0c,v0x -0.46368 0.19285 -0.65653 v5,v5c,v5x -0.46368 0.19285 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832455 -3.3823916 -3.3812734 -3.3806405 -3.3774778 :EIG00006: -3.3767247 -3.3754751 -3.3749918 -3.3721712 -3.3715928 :EIG00011: -3.3713076 -3.3707626 -2.0357614 -2.0357066 -2.0355698 :EIG00016: -2.0355442 -2.0355378 -2.0354920 -2.0354351 -2.0354154 :EIG00021: -2.0354120 -2.0354059 -2.0351921 -2.0351894 -2.0346981 :EIG00026: -2.0346827 -2.0346076 -2.0344732 -2.0344362 -2.0343793 :EIG00031: -2.0343065 -2.0342925 -1.4892875 -1.4797328 -0.4321815 :EIG00036: -0.4316182 -0.4265661 -0.3870366 -0.3813992 -0.3813827 :EIG00041: -0.3417151 -0.2417324 -0.2243287 -0.2044671 0.1548632 :EIG00046: 0.1710152 0.1816422 0.2744502 0.2865769 0.2878821 :EIG00051: 0.2948337 0.2985294 0.3261816 0.3385429 0.3545206 :EIG00056: 0.3547656 0.3707673 0.3718265 0.3843223 0.3885443 :EIG00061: 0.4293446 0.4308344 0.4347120 0.4410150 0.4536521 :EIG00066: 0.4556156 0.4731473 0.4734026 0.4924334 0.4934832 :EIG00071: 0.5153447 0.5368456 0.5463040 0.5869439 0.6934435 :EIG00076: 0.6999152 0.7008253 0.7530170 0.7663649 0.8221326 :EIG00081: 0.8273749 0.8534714 0.8789450 0.9332143 0.9334545 :EIG00086: 0.9360400 0.9395103 0.9504525 0.9716405 0.9801643 :EIG00091: 1.0261746 1.0985188 1.0986130 1.1014581 1.1045963 :EIG00096: 1.1232260 1.1324656 1.1527559 1.1538419 1.1553813 :EIG00101: 1.1588065 1.1612013 1.1612225 1.1732281 1.1768777 :EIG00106: 1.1798385 1.1879219 1.2074348 1.2076922 1.2368855 :EIG00111: 1.2595014 1.2719575 1.3119248 1.3768234 1.3768238 :EIG00116: 1.4442009 1.4458330 1.4813932 1.4998128 1.5050694 :EIG00121: 1.5089431 1.5301065 1.5415950 1.5599979 1.5602891 :EIG00126: 1.5629436 1.5998020 1.6131061 1.6335995 1.6392309 :EIG00131: 1.7228753 1.7300861 1.7597993 1.7953743 1.8683163 :EIG00136: 1.8793930 1.9228515 1.9345800 1.9363369 1.9973026 :EIG00141: 1.9974358 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387623 0.417793 2.00000000 :BAN00061: 61 0.400115 0.432907 2.00000000 :BAN00062: 62 0.414914 0.435334 2.00000000 :BAN00063: 63 0.417044 0.449937 2.00000000 :BAN00064: 64 0.418253 0.455299 2.00000000 :BAN00065: 65 0.426025 0.469544 2.00000000 :BAN00066: 66 0.427490 0.473188 2.00000000 :BAN00067: 67 0.437363 0.480435 2.00000000 :BAN00068: 68 0.437966 0.495929 1.93490845 :BAN00069: 69 0.478148 0.569390 0.06312993 :BAN00070: 70 0.483650 0.574235 0.00196162 :BAN00071: 71 0.508256 0.598462 0.00000000 :BAN00072: 72 0.515328 0.604613 0.00000000 :BAN00073: 73 0.536242 0.631935 0.00000000 :BAN00074: 74 0.546464 0.634268 0.00000000 :BAN00075: 75 0.585243 0.693444 0.00000000 Energy to separate low and high energystates: 0.10486 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3573 0.0264 2.1519 2.1557 2.1236 1.1513 1.0651 1.0480 1.1065 0.9864 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3385 0.0755 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2525 0.3692 0.2883 5.2819 0.4254 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.95093 0.45951 0.49142 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0012 0.0264 2.1550 2.1509 2.1212 1.4282 1.2682 1.4981 1.3864 1.4203 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2831 0.0062 -0.5007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2542 0.3652 0.2893 6.9258 0.4004 0.0202 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.69000 -0.62181 1.31181 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591310.0175 0.0103 0.5305 0.5294 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0350 0.0004 -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 :EPH003: 0.0759 0.2855 1.5739 0.2897 0.0579 0.3938 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26145 2.50445 0.40119 -0.13973 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062389 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3993 0.0053 -0.2767 0.0009 -0.2776 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3435 0.0234 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80079 -0.77783 4.40077 4.40002 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.936200346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137283270 Ry :2S 001: 2S -59.077044684 Ry :2PP001: 2P* -50.878354195 Ry :2P 001: 2P -49.963210050 Ry :3S 001: 3S -5.841448633 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137169758 Ry :2S 002: 2S -59.076837547 Ry :2PP002: 2P* -50.878162750 Ry :2P 002: 2P -49.963017168 Ry :3S 002: 3S -5.840996988 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.477 390.476 -0.491 0.000 :1S 003: 1S -858.597398220 Ry :2S 003: 2S -108.077069510 Ry :2PP003: 2P* -96.557556267 Ry :2P 003: 2P -93.875790572 Ry :3S 003: 3S -12.951067928 Ry :3PP003: 3P* -9.080659118 Ry :3P 003: 3P -8.710664876 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.447089499 Ry :2S 004: 2S -430.953253147 Ry :2PP004: 2P* -406.071198596 Ry :2P 004: 2P -378.049968227 Ry :3S 004: 3S -90.138118214 Ry :3PP004: 3P* -79.675675592 Ry :3P 004: 3P -74.262210796 Ry :3DD004: 3D* -55.839072445 Ry :3D 004: 3D -54.683776674 Ry :4S 004: 4S -16.850557347 Ry :4PP004: 4P* -13.047059180 Ry :4P 004: 4P -11.909580547 Ry :4DD004: 4D* -5.688301056 Ry :4D 004: 4D -5.495204295 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099140 0.000000 14798.371850 14804.470990 :RTO002: 2 6.096165 0.000000 14798.376763 14804.472928 :RTO003: 3 40.479757 0.000000 34820.807475 34861.287233 :RTO004: 4 272.521899 0.000000 320142.190628 320414.712526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4584547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0589588 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145987 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07073 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3877261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145148 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000803 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001443 :DIS : CHARGE DISTANCE ( 0.0002014 for atom 2 spin 1) 0.0001337 :BIG check (qbig,qrms,qtot) 0.671D-04 0.100D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52009 DISTAN 0.880D-03 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.175D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Bounds 0.121D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 3.176 RED 0.845 PRED 0.974 NEXT 0.899 :INFO : DMIXM and Projections 0.111D+00 0.899D+00 :DIRP : |BROYD|= 0.501D-03 |PRATT|= 0.249D-03 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.543D-03 ANGLE= 9.1 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3876926 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590459 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145380 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95122111 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.881 -65.871 1.154 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 1.154 0.000 -65.871 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 1.154000000 0.000000000 -65.871000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51262E+00 :EFG001: EFG = 0.94991 *10**21 V / m**2 V20 TOT/SRF= 0.82265 -0.02737 V22 TOT/SRF= -0.36407 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83903 0.00000 0.00000 -0.83903 0.00000 0.00000 0.00000 -0.11088 0.00000 0.00000 -0.11088 0.00000 0.00000 0.00000 0.94991 0.00000 0.00000 0.94991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76654 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51305E+00 :EFG002: EFG = 0.88571 *10**21 V / m**2 V20 TOT/SRF= 0.76705 -0.02752 V22 TOT/SRF= -0.27735 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72020 0.00000 0.00000 -0.72020 0.00000 0.00000 0.00000 -0.16551 0.00000 0.00000 -0.16551 0.00000 0.00000 0.00000 0.88571 0.00000 0.00000 0.88571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62627 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29324E+00 :EFG003: EFG = 0.43185 *10**21 V / m**2 V20 TOT/SRF= -0.12037 0.00158 V22 TOT/SRF= -0.36219 -0.00615 V22M TOT/SRF= -0.01099 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29270 -0.01099 0.00000 -0.29287 0.00000 0.00000 -0.01099 0.43169 0.00000 0.00000 0.43185 0.00000 0.00000 0.00000 -0.13899 0.00000 0.00000 -0.13899 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0152 0.0000 0.0152 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.35632 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17242E+00 :EFG004: EFG = -8.83386 *10**21 V / m**2 V20 TOT/SRF= 3.82294 0.02137 V22 TOT/SRF= -6.62666 -0.03670 V22M TOT/SRF= 0.01724 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83384 0.01724 0.00000 -8.83386 0.00000 0.00000 0.01724 4.41948 0.00000 0.00000 4.41951 0.00000 0.00000 0.00000 4.41435 0.00000 0.00000 4.41435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0013 0.0000 -0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.056 -457.054 1.193 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740382E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740382E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750267E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3427997E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2120711E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2120711E-04 :DEN : DENSITY INTEGRALS = -24452.53879207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35488 -0.35488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60273 -0.60273 :VZERO:v0,v0c,v0x -1.13239 -0.35488 -0.77751 v5,v5c,v5x -1.13239 -0.35488 -0.77751 :VZERY:v0,v0c,v0x -1.41171 -0.60273 -0.80898 v5,v5c,v5x -1.41171 -0.60273 -0.80898 :VZERX:v0,v0c,v0x -0.46368 0.19285 -0.65653 v5,v5c,v5x -0.46368 0.19285 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832056 -3.3823865 -3.3812484 -3.3806154 -3.3774352 :EIG00006: -3.3767221 -3.3754512 -3.3749680 -3.3721467 -3.3715677 :EIG00011: -3.3713115 -3.3707672 -2.0357119 -2.0356579 -2.0355202 :EIG00016: -2.0354946 -2.0354882 -2.0354441 -2.0353869 -2.0353671 :EIG00021: -2.0353633 -2.0353572 -2.0351442 -2.0351415 -2.0346499 :EIG00026: -2.0346342 -2.0345587 -2.0344244 -2.0343877 -2.0343301 :EIG00031: -2.0342576 -2.0342439 -1.4892784 -1.4797238 -0.4321708 :EIG00036: -0.4316077 -0.4265609 -0.3870336 -0.3813885 -0.3813723 :EIG00041: -0.3417015 -0.2417143 -0.2243116 -0.2044518 0.1548716 :EIG00046: 0.1710307 0.1816501 0.2744668 0.2865884 0.2878936 :EIG00051: 0.2948524 0.2985410 0.3261968 0.3385584 0.3545318 :EIG00056: 0.3547779 0.3707751 0.3718360 0.3843324 0.3885533 :EIG00061: 0.4293548 0.4308525 0.4347191 0.4410340 0.4536654 :EIG00066: 0.4556298 0.4731707 0.4734197 0.4924440 0.4934952 :EIG00071: 0.5153645 0.5368610 0.5463188 0.5869542 0.6934629 :EIG00076: 0.6999329 0.7008425 0.7530255 0.7663741 0.8221413 :EIG00081: 0.8273830 0.8534778 0.8789553 0.9332207 0.9334607 :EIG00086: 0.9360517 0.9395242 0.9504650 0.9716484 0.9801730 :EIG00091: 1.0261875 1.0985341 1.0986284 1.1014680 1.1046008 :EIG00096: 1.1232393 1.1324790 1.1527717 1.1538530 1.1553960 :EIG00101: 1.1588189 1.1612128 1.1612339 1.1732381 1.1768906 :EIG00106: 1.1798523 1.1879357 1.2074471 1.2077040 1.2368996 :EIG00111: 1.2595186 1.2719712 1.3119398 1.3768349 1.3768355 :EIG00116: 1.4442154 1.4458415 1.4814041 1.4998236 1.5050792 :EIG00121: 1.5089532 1.5301182 1.5416046 1.5600116 1.5603027 :EIG00126: 1.5629541 1.5998131 1.6131184 1.6336089 1.6392362 :EIG00131: 1.7228830 1.7300979 1.7598067 1.7953820 1.8683191 :EIG00136: 1.8793995 1.9228672 1.9345897 1.9363475 1.9973066 :EIG00141: 1.9974393 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387634 0.417808 2.00000000 :BAN00061: 61 0.400129 0.432916 2.00000000 :BAN00062: 62 0.414905 0.435346 2.00000000 :BAN00063: 63 0.417059 0.449952 2.00000000 :BAN00064: 64 0.418263 0.455313 2.00000000 :BAN00065: 65 0.426036 0.469556 2.00000000 :BAN00066: 66 0.427501 0.473222 2.00000000 :BAN00067: 67 0.437376 0.480449 2.00000000 :BAN00068: 68 0.437974 0.495944 1.93490712 :BAN00069: 69 0.478165 0.569407 0.06313068 :BAN00070: 70 0.483667 0.574250 0.00196220 :BAN00071: 71 0.508268 0.598478 0.00000000 :BAN00072: 72 0.515348 0.604630 0.00000000 :BAN00073: 73 0.536256 0.631951 0.00000000 :BAN00074: 74 0.546480 0.634284 0.00000000 :BAN00075: 75 0.585256 0.693463 0.00000000 Energy to separate low and high energystates: 0.10487 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3567 0.0264 2.1519 2.1557 2.1236 1.1512 1.0649 1.0478 1.1065 0.9863 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2526 0.3692 0.2883 5.2812 0.4254 0.0202 0.3297 VXX VYY VZZ UP TO R :VZZ001: -0.94686 0.46240 0.48446 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0017 0.0264 2.1550 2.1509 2.1212 1.4283 1.2683 1.4982 1.3865 1.4204 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2831 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2543 0.3652 0.2893 6.9263 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69020 -0.61933 1.30953 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816240 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591310.0175 0.0103 0.5305 0.5293 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0759 0.2855 1.5739 0.2897 0.0579 0.3938 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26063 2.50650 0.40149 -0.14086 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062407 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2767 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3435 0.0234 0.3933 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79968 -0.77863 4.40032 4.39936 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.932902842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137214250 Ry :2S 001: 2S -59.076977454 Ry :2PP001: 2P* -50.878286388 Ry :2P 001: 2P -49.963142302 Ry :3S 001: 3S -5.841403813 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137150249 Ry :2S 002: 2S -59.076823367 Ry :2PP002: 2P* -50.878147640 Ry :2P 002: 2P -49.963002152 Ry :3S 002: 3S -5.841001318 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.941 390.941 -0.256 0.000 :1S 003: 1S -858.597321518 Ry :2S 003: 2S -108.076999083 Ry :2PP003: 2P* -96.557484654 Ry :2P 003: 2P -93.875719117 Ry :3S 003: 3S -12.951016880 Ry :3PP003: 3P* -9.080608409 Ry :3P 003: 3P -8.710614634 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.447043673 Ry :2S 004: 2S -430.953211133 Ry :2PP004: 2P* -406.071155813 Ry :2P 004: 2P -378.049925710 Ry :3S 004: 3S -90.138083773 Ry :3PP004: 3P* -79.675640734 Ry :3P 004: 3P -74.262176392 Ry :3DD004: 3D* -55.839036884 Ry :3D 004: 3D -54.683741259 Ry :4S 004: 4S -16.850534766 Ry :4PP004: 4P* -13.047037109 Ry :4P 004: 4P -11.909559145 Ry :4DD004: 4D* -5.688281078 Ry :4D 004: 4D -5.495184535 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099154 0.000000 14798.371363 14804.470517 :RTO002: 2 6.096366 0.000000 14798.376392 14804.472758 :RTO003: 3 40.479323 0.000000 34820.806806 34861.286129 :RTO004: 4 272.521635 0.000000 320142.189007 320414.710642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4586880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595837 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07100 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3876926 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583868 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590459 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004895 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000316 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000963 :DIS : CHARGE DISTANCE ( 0.0004895 for atom 2 spin 1) 0.0002135 :BIG check (qbig,qrms,qtot) 0.163D-03 0.206D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52048 DISTAN 0.568D-03 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.287D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.322D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Bounds 0.748D-01 0.200D+00 0.314D+00 0.748D-01 :DIRM : MEMORY 8/8 RESCALE 3.216 RED 1.488 PRED 0.899 NEXT 0.319 :INFO : DMIXM and Projections 0.748D-01 0.319D+00 :DIRP : |BROYD|= 0.445D-03 |PRATT|= 0.109D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.193D-02 |PRATT|= 0.545D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3874780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145813 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95121698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.120 -66.113 0.937 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.937 0.000 -66.113 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.937000000 0.000000000 -66.113000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51260E+00 :EFG001: EFG = 0.95182 *10**21 V / m**2 V20 TOT/SRF= 0.82430 -0.02735 V22 TOT/SRF= -0.36664 -0.00157 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84255 0.00000 0.00000 -0.84255 0.00000 0.00000 0.00000 -0.10927 0.00000 0.00000 -0.10927 0.00000 0.00000 0.00000 0.95182 0.00000 0.00000 0.95182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.77041 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51304E+00 :EFG002: EFG = 0.88900 *10**21 V / m**2 V20 TOT/SRF= 0.76990 -0.02753 V22 TOT/SRF= -0.27944 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72394 0.00000 0.00000 -0.72394 0.00000 0.00000 0.00000 -0.16506 0.00000 0.00000 -0.16506 0.00000 0.00000 0.00000 0.88900 0.00000 0.00000 0.88900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62866 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29325E+00 :EFG003: EFG = 0.43216 *10**21 V / m**2 V20 TOT/SRF= -0.11736 0.00161 V22 TOT/SRF= -0.36414 -0.00617 V22M TOT/SRF= -0.01372 -0.00037 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29638 -0.01372 0.00000 -0.29664 0.00000 0.00000 -0.01372 0.43190 0.00000 0.00000 0.43216 0.00000 0.00000 0.00000 -0.13552 0.00000 0.00000 -0.13552 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0188 0.0000 0.0188 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.37282 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17242E+00 :EFG004: EFG = -8.83362 *10**21 V / m**2 V20 TOT/SRF= 3.82358 0.02135 V22 TOT/SRF= -6.62606 -0.03667 V22M TOT/SRF= 0.01509 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83360 0.01509 0.00000 -8.83362 0.00000 0.00000 0.01509 4.41851 0.00000 0.00000 4.41853 0.00000 0.00000 0.00000 4.41509 0.00000 0.00000 4.41509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.079 -458.078 0.794 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750235E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428691E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2122286E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2122286E-04 :DEN : DENSITY INTEGRALS = -24452.55232223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35489 -0.35489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60273 -0.60273 :VZERO:v0,v0c,v0x -1.13240 -0.35489 -0.77751 v5,v5c,v5x -1.13240 -0.35489 -0.77751 :VZERY:v0,v0c,v0x -1.41171 -0.60273 -0.80898 v5,v5c,v5x -1.41171 -0.60273 -0.80898 :VZERX:v0,v0c,v0x -0.46369 0.19284 -0.65653 v5,v5c,v5x -0.46369 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832173 -3.3823689 -3.3812324 -3.3805994 -3.3774490 :EIG00006: -3.3767022 -3.3754344 -3.3749512 -3.3721650 -3.3715868 :EIG00011: -3.3712875 -3.3707423 -2.0356520 -2.0355997 -2.0354604 :EIG00016: -2.0354348 -2.0354284 -2.0353869 -2.0353298 -2.0353088 :EIG00021: -2.0353051 -2.0352990 -2.0350869 -2.0350843 -2.0345922 :EIG00026: -2.0345759 -2.0344999 -2.0343657 -2.0343297 -2.0342711 :EIG00031: -2.0341990 -2.0341858 -1.4892681 -1.4797135 -0.4321590 :EIG00036: -0.4315962 -0.4265578 -0.3870324 -0.3813766 -0.3813607 :EIG00041: -0.3416922 -0.2416989 -0.2242974 -0.2044393 0.1548723 :EIG00046: 0.1710428 0.1816504 0.2744752 0.2865906 0.2879001 :EIG00051: 0.2948693 0.2985470 0.3261971 0.3385669 0.3545358 :EIG00056: 0.3547847 0.3707760 0.3718316 0.3843353 0.3885514 :EIG00061: 0.4293583 0.4308681 0.4347174 0.4410422 0.4536660 :EIG00066: 0.4556389 0.4731823 0.4734280 0.4924452 0.4935014 :EIG00071: 0.5153680 0.5368682 0.5463179 0.5869629 0.6934789 :EIG00076: 0.6999452 0.7008567 0.7530296 0.7663787 0.8221465 :EIG00081: 0.8273854 0.8534780 0.8789570 0.9332223 0.9334631 :EIG00086: 0.9360614 0.9395357 0.9504776 0.9716529 0.9801746 :EIG00091: 1.0262003 1.0985512 1.0986458 1.1014782 1.1046004 :EIG00096: 1.1232536 1.1324942 1.1527907 1.1538637 1.1554134 :EIG00101: 1.1588328 1.1612250 1.1612458 1.1732467 1.1769058 :EIG00106: 1.1798692 1.1879517 1.2074545 1.2077120 1.2369144 :EIG00111: 1.2595340 1.2719814 1.3119530 1.3768437 1.3768447 :EIG00116: 1.4442280 1.4458451 1.4814109 1.4998301 1.5050850 :EIG00121: 1.5089577 1.5301260 1.5416106 1.5600230 1.5603144 :EIG00126: 1.5629562 1.5998198 1.6131282 1.6336121 1.6392350 :EIG00131: 1.7228866 1.7301064 1.7598085 1.7953833 1.8683159 :EIG00136: 1.8794004 1.9228803 1.9345954 1.9363540 1.9973040 :EIG00141: 1.9974362 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387637 0.417810 2.00000000 :BAN00061: 61 0.400135 0.432916 2.00000000 :BAN00062: 62 0.414924 0.435351 2.00000000 :BAN00063: 63 0.417063 0.449961 2.00000000 :BAN00064: 64 0.418274 0.455322 2.00000000 :BAN00065: 65 0.426040 0.469563 2.00000000 :BAN00066: 66 0.427503 0.473225 2.00000000 :BAN00067: 67 0.437382 0.480452 2.00000000 :BAN00068: 68 0.437982 0.495952 1.93489622 :BAN00069: 69 0.478174 0.569415 0.06314286 :BAN00070: 70 0.483674 0.574260 0.00196092 :BAN00071: 71 0.508271 0.598488 0.00000000 :BAN00072: 72 0.515351 0.604641 0.00000000 :BAN00073: 73 0.536254 0.631962 0.00000000 :BAN00074: 74 0.546487 0.634295 0.00000000 :BAN00075: 75 0.585258 0.693479 0.00000000 Energy to separate low and high energystates: 0.10487 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48447 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3573 0.0264 2.1519 2.1557 2.1236 1.1513 1.0650 1.0479 1.1065 0.9866 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2526 0.3692 0.2884 5.2818 0.4254 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -0.93921 0.46060 0.47861 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0012 0.0264 2.1550 2.1509 2.1212 1.4282 1.2682 1.4981 1.3864 1.4203 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2831 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2543 0.3652 0.2893 6.9258 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.68935 -0.62087 1.31022 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816168 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591210.0175 0.0103 0.5305 0.5293 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0759 0.2855 1.5738 0.2897 0.0579 0.3938 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26006 2.50504 0.40132 -0.14126 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062390 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7511 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3435 0.0234 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79943 -0.77808 4.40017 4.39926 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.929905501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137228840 Ry :2S 001: 2S -59.076989845 Ry :2PP001: 2P* -50.878299024 Ry :2P 001: 2P -49.963154921 Ry :3S 001: 3S -5.841418240 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137080802 Ry :2S 002: 2S -59.076762453 Ry :2PP002: 2P* -50.878085236 Ry :2P 002: 2P -49.962939895 Ry :3S 002: 3S -5.840970223 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.604 391.604 -0.038 0.000 :1S 003: 1S -858.597223448 Ry :2S 003: 2S -108.076909993 Ry :2PP003: 2P* -96.557393859 Ry :2P 003: 2P -93.875628548 Ry :3S 003: 3S -12.950955199 Ry :3PP003: 3P* -9.080547196 Ry :3P 003: 3P -8.710554072 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446982739 Ry :2S 004: 2S -430.953155124 Ry :2PP004: 2P* -406.071098785 Ry :2P 004: 2P -378.049869033 Ry :3S 004: 3S -90.138037961 Ry :3PP004: 3P* -79.675594366 Ry :3P 004: 3P -74.262130631 Ry :3DD004: 3D* -55.838989558 Ry :3D 004: 3D -54.683694131 Ry :4S 004: 4S -16.850504870 Ry :4PP004: 4P* -13.047007908 Ry :4P 004: 4P -11.909530853 Ry :4DD004: 4D* -5.688254744 Ry :4D 004: 4D -5.495158498 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099328 0.000000 14798.371336 14804.470665 :RTO002: 2 6.096429 0.000000 14798.375739 14804.472168 :RTO003: 3 40.478701 0.000000 34820.805866 34861.284567 :RTO004: 4 272.520877 0.000000 320142.186838 320414.707715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4587129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145059 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07065 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3874780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145813 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000823 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000754 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000687 :DIS : CHARGE DISTANCE ( 0.0000823 for atom 2 spin 1) 0.0000698 :BIG check (qbig,qrms,qtot) 0.274D-04 0.501D-04 0.698D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52072 DISTAN 0.526D-03 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.592D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.291D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Bounds 0.150D+00 0.200D+00 0.119D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 2.908 RED 0.264 PRED 0.319 NEXT 0.841 :INFO : DMIXM and Projections 0.119D+00 0.841D+00 :DIRP : |BROYD|= 0.456D-03 |PRATT|= 0.145D-03 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.665D-03 |PRATT|= 0.228D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3876669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145662 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95123446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.478 -66.474 0.756 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.756 0.000 -66.474 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.756000000 0.000000000 -66.474000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51262E+00 :EFG001: EFG = 0.95282 *10**21 V / m**2 V20 TOT/SRF= 0.82517 -0.02734 V22 TOT/SRF= -0.36307 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83948 0.00000 0.00000 -0.83948 0.00000 0.00000 0.00000 -0.11334 0.00000 0.00000 -0.11334 0.00000 0.00000 0.00000 0.95282 0.00000 0.00000 0.95282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76209 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51305E+00 :EFG002: EFG = 0.89314 *10**21 V / m**2 V20 TOT/SRF= 0.77348 -0.02751 V22 TOT/SRF= -0.27997 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72654 0.00000 0.00000 -0.72654 0.00000 0.00000 0.00000 -0.16660 0.00000 0.00000 -0.16660 0.00000 0.00000 0.00000 0.89314 0.00000 0.00000 0.89314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62693 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29326E+00 :EFG003: EFG = 0.43372 *10**21 V / m**2 V20 TOT/SRF= -0.11862 0.00161 V22 TOT/SRF= -0.36496 -0.00617 V22M TOT/SRF= -0.01424 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29647 -0.01424 0.00000 -0.29675 0.00000 0.00000 -0.01424 0.43344 0.00000 0.00000 0.43372 0.00000 0.00000 0.00000 -0.13697 0.00000 0.00000 -0.13697 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0195 0.0000 0.0195 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.36840 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17242E+00 :EFG004: EFG = -8.83262 *10**21 V / m**2 V20 TOT/SRF= 3.82363 0.02135 V22 TOT/SRF= -6.62503 -0.03667 V22M TOT/SRF= 0.01361 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83261 0.01361 0.00000 -8.83262 0.00000 0.00000 0.01361 4.41746 0.00000 0.00000 4.41747 0.00000 0.00000 0.00000 4.41515 0.00000 0.00000 4.41515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.985 -457.984 0.779 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750163E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428901E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428901E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123174E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123174E-04 :DEN : DENSITY INTEGRALS = -24452.55436009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35490 -0.35490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60274 -0.60274 :VZERO:v0,v0c,v0x -1.13241 -0.35490 -0.77751 v5,v5c,v5x -1.13241 -0.35490 -0.77751 :VZERY:v0,v0c,v0x -1.41172 -0.60274 -0.80898 v5,v5c,v5x -1.41172 -0.60274 -0.80898 :VZERX:v0,v0c,v0x -0.46369 0.19284 -0.65653 v5,v5c,v5x -0.46369 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831940 -3.3823487 -3.3812220 -3.3805890 -3.3774255 :EIG00006: -3.3766822 -3.3754237 -3.3749405 -3.3721610 -3.3715829 :EIG00011: -3.3712827 -3.3707375 -2.0356492 -2.0355966 -2.0354575 :EIG00016: -2.0354319 -2.0354255 -2.0353839 -2.0353266 -2.0353060 :EIG00021: -2.0353020 -2.0352959 -2.0350839 -2.0350813 -2.0345892 :EIG00026: -2.0345730 -2.0344970 -2.0343628 -2.0343266 -2.0342681 :EIG00031: -2.0341960 -2.0341827 -1.4892642 -1.4797096 -0.4321546 :EIG00036: -0.4315919 -0.4265524 -0.3870277 -0.3813724 -0.3813567 :EIG00041: -0.3416819 -0.2416891 -0.2242874 -0.2044300 0.1548837 :EIG00046: 0.1710521 0.1816613 0.2744886 0.2866023 0.2879073 :EIG00051: 0.2948785 0.2985568 0.3262137 0.3385790 0.3545463 :EIG00056: 0.3547941 0.3707841 0.3718452 0.3843417 0.3885636 :EIG00061: 0.4293653 0.4308779 0.4347245 0.4410568 0.4536788 :EIG00066: 0.4556448 0.4731991 0.4734412 0.4924566 0.4935090 :EIG00071: 0.5153855 0.5368770 0.5463346 0.5869688 0.6934890 :EIG00076: 0.6999553 0.7008642 0.7530384 0.7663861 0.8221535 :EIG00081: 0.8273945 0.8534862 0.8789691 0.9332307 0.9334703 :EIG00086: 0.9360689 0.9395434 0.9504829 0.9716599 0.9801848 :EIG00091: 1.0262064 1.0985567 1.0986512 1.1014826 1.1046076 :EIG00096: 1.1232592 1.1324996 1.1527956 1.1538700 1.1554184 :EIG00101: 1.1588379 1.1612309 1.1612518 1.1732527 1.1769108 :EIG00106: 1.1798739 1.1879569 1.2074646 1.2077207 1.2369207 :EIG00111: 1.2595422 1.2719905 1.3119608 1.3768525 1.3768534 :EIG00116: 1.4442362 1.4458541 1.4814202 1.4998386 1.5050940 :EIG00121: 1.5089683 1.5301350 1.5416195 1.5600317 1.5603225 :EIG00126: 1.5629681 1.5998285 1.6131365 1.6336223 1.6392453 :EIG00131: 1.7228946 1.7301149 1.7598173 1.7953940 1.8683245 :EIG00136: 1.8794099 1.9228900 1.9346046 1.9363626 1.9973135 :EIG00141: 1.9974455 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387643 0.417817 2.00000000 :BAN00061: 61 0.400147 0.432924 2.00000000 :BAN00062: 62 0.414932 0.435359 2.00000000 :BAN00063: 63 0.417076 0.449969 2.00000000 :BAN00064: 64 0.418286 0.455328 2.00000000 :BAN00065: 65 0.426048 0.469572 2.00000000 :BAN00066: 66 0.427511 0.473241 2.00000000 :BAN00067: 67 0.437391 0.480464 2.00000000 :BAN00068: 68 0.437992 0.495962 1.93491907 :BAN00069: 69 0.478187 0.569423 0.06311906 :BAN00070: 70 0.483687 0.574268 0.00196186 :BAN00071: 71 0.508283 0.598497 0.00000000 :BAN00072: 72 0.515368 0.604650 0.00000000 :BAN00073: 73 0.536270 0.631971 0.00000000 :BAN00074: 74 0.546497 0.634305 0.00000000 :BAN00075: 75 0.585270 0.693489 0.00000000 Energy to separate low and high energystates: 0.10488 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48448 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3573 0.0264 2.1519 2.1557 2.1236 1.1514 1.0650 1.0478 1.1066 0.9866 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2526 0.3692 0.2884 5.2818 0.4254 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -0.94107 0.46609 0.47498 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0012 0.0264 2.1550 2.1509 2.1212 1.4283 1.2682 1.4980 1.3864 1.4203 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2831 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2543 0.3652 0.2893 6.9258 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.68848 -0.61864 1.30712 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816172 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591210.0175 0.0103 0.5305 0.5293 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0759 0.2855 1.5738 0.2897 0.0579 0.3938 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26016 2.50502 0.40125 -0.14110 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062399 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3435 0.0234 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79948 -0.77816 4.40027 4.39921 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.928821405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137221478 Ry :2S 001: 2S -59.076980858 Ry :2PP001: 2P* -50.878290274 Ry :2P 001: 2P -49.963146152 Ry :3S 001: 3S -5.841407446 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137059424 Ry :2S 002: 2S -59.076739768 Ry :2PP002: 2P* -50.878062600 Ry :2P 002: 2P -49.962917263 Ry :3S 002: 3S -5.840956265 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.569 391.569 -0.054 0.000 :1S 003: 1S -858.597232268 Ry :2S 003: 2S -108.076915680 Ry :2PP003: 2P* -96.557400172 Ry :2P 003: 2P -93.875634779 Ry :3S 003: 3S -12.950952729 Ry :3PP003: 3P* -9.080544674 Ry :3P 003: 3P -8.710551400 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446978061 Ry :2S 004: 2S -430.953150455 Ry :2PP004: 2P* -406.071094163 Ry :2P 004: 2P -378.049864400 Ry :3S 004: 3S -90.138032883 Ry :3PP004: 3P* -79.675589294 Ry :3P 004: 3P -74.262125564 Ry :3DD004: 3D* -55.838984522 Ry :3D 004: 3D -54.683689092 Ry :4S 004: 4S -16.850500463 Ry :4PP004: 4P* -13.047003544 Ry :4P 004: 4P -11.909526537 Ry :4DD004: 4D* -5.688250546 Ry :4D 004: 4D -5.495154316 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099293 0.000000 14798.371391 14804.470684 :RTO002: 2 6.096449 0.000000 14798.375587 14804.472037 :RTO003: 3 40.478718 0.000000 34820.806116 34861.284834 :RTO004: 4 272.521047 0.000000 320142.186791 320414.707838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4587656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0589724 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145102 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07066 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3876669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145662 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000417 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000542 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0000900 for atom 2 spin 1) 0.0000558 :BIG check (qbig,qrms,qtot) 0.300D-04 0.415D-04 0.558D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52124 DISTAN 0.317D-03 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.545D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.278D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Bounds 0.146D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 2.780 RED 0.812 PRED 0.841 NEXT 0.816 :INFO : DMIXM and Projections 0.122D+00 0.816D+00 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.863D-04 ANGLE= 9.6 DEGREES :DIRB : |BROYD|= 0.361D-03 |PRATT|= 0.187D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3877930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590345 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95122617 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.419 -66.415 0.725 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.725 0.000 -66.415 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.725000000 0.000000000 -66.415000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51262E+00 :EFG001: EFG = 0.95216 *10**21 V / m**2 V20 TOT/SRF= 0.82459 -0.02734 V22 TOT/SRF= -0.36148 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83756 0.00000 0.00000 -0.83756 0.00000 0.00000 0.00000 -0.11460 0.00000 0.00000 -0.11460 0.00000 0.00000 0.00000 0.95216 0.00000 0.00000 0.95216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.75929 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51306E+00 :EFG002: EFG = 0.89479 *10**21 V / m**2 V20 TOT/SRF= 0.77491 -0.02751 V22 TOT/SRF= -0.28048 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72787 0.00000 0.00000 -0.72787 0.00000 0.00000 0.00000 -0.16692 0.00000 0.00000 -0.16692 0.00000 0.00000 0.00000 0.89479 0.00000 0.00000 0.89479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62691 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29327E+00 :EFG003: EFG = 0.43465 *10**21 V / m**2 V20 TOT/SRF= -0.11929 0.00161 V22 TOT/SRF= -0.36548 -0.00617 V22M TOT/SRF= -0.01465 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29660 -0.01465 0.00000 -0.29690 0.00000 0.00000 -0.01465 0.43435 0.00000 0.00000 0.43465 0.00000 0.00000 0.00000 -0.13775 0.00000 0.00000 -0.13775 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0200 0.0000 0.0200 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.36616 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17243E+00 :EFG004: EFG = -8.83194 *10**21 V / m**2 V20 TOT/SRF= 3.82364 0.02135 V22 TOT/SRF= -6.62435 -0.03667 V22M TOT/SRF= 0.01260 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83193 0.01260 0.00000 -8.83194 0.00000 0.00000 0.01260 4.41677 0.00000 0.00000 4.41678 0.00000 0.00000 0.00000 4.41516 0.00000 0.00000 4.41516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.887 -457.886 0.832 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750097E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429053E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123739E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123739E-04 :DEN : DENSITY INTEGRALS = -24452.55398813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35490 -0.35490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60274 -0.60274 :VZERO:v0,v0c,v0x -1.13242 -0.35490 -0.77751 v5,v5c,v5x -1.13242 -0.35490 -0.77751 :VZERY:v0,v0c,v0x -1.41173 -0.60274 -0.80899 v5,v5c,v5x -1.41173 -0.60274 -0.80899 :VZERX:v0,v0c,v0x -0.46369 0.19284 -0.65653 v5,v5c,v5x -0.46369 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831883 -3.3823445 -3.3812218 -3.3805888 -3.3774197 :EIG00006: -3.3766781 -3.3754235 -3.3749402 -3.3721611 -3.3715830 :EIG00011: -3.3712834 -3.3707382 -2.0356526 -2.0356000 -2.0354609 :EIG00016: -2.0354353 -2.0354289 -2.0353872 -2.0353298 -2.0353094 :EIG00021: -2.0353053 -2.0352992 -2.0350872 -2.0350846 -2.0345924 :EIG00026: -2.0345763 -2.0345003 -2.0343662 -2.0343299 -2.0342715 :EIG00031: -2.0341993 -2.0341860 -1.4892609 -1.4797064 -0.4321514 :EIG00036: -0.4315889 -0.4265484 -0.3870237 -0.3813693 -0.3813537 :EIG00041: -0.3416769 -0.2416847 -0.2242829 -0.2044256 0.1548893 :EIG00046: 0.1710562 0.1816665 0.2744934 0.2866068 0.2879100 :EIG00051: 0.2948825 0.2985614 0.3262183 0.3385837 0.3545509 :EIG00056: 0.3547982 0.3707874 0.3718495 0.3843430 0.3885680 :EIG00061: 0.4293673 0.4308822 0.4347263 0.4410610 0.4536823 :EIG00066: 0.4556454 0.4732029 0.4734455 0.4924606 0.4935114 :EIG00071: 0.5153891 0.5368781 0.5463391 0.5869724 0.6934929 :EIG00076: 0.6999588 0.7008666 0.7530435 0.7663897 0.8221575 :EIG00081: 0.8273990 0.8534904 0.8789743 0.9332356 0.9334747 :EIG00086: 0.9360730 0.9395472 0.9504861 0.9716641 0.9801898 :EIG00091: 1.0262101 1.0985602 1.0986546 1.1014857 1.1046123 :EIG00096: 1.1232629 1.1325035 1.1527990 1.1538741 1.1554220 :EIG00101: 1.1588416 1.1612351 1.1612560 1.1732562 1.1769147 :EIG00106: 1.1798775 1.1879607 1.2074696 1.2077252 1.2369247 :EIG00111: 1.2595458 1.2719949 1.3119647 1.3768577 1.3768584 :EIG00116: 1.4442404 1.4458590 1.4814251 1.4998431 1.5050992 :EIG00121: 1.5089738 1.5301398 1.5416248 1.5600366 1.5603272 :EIG00126: 1.5629734 1.5998329 1.6131414 1.6336275 1.6392513 :EIG00131: 1.7228994 1.7301197 1.7598222 1.7953999 1.8683302 :EIG00136: 1.8794153 1.9228949 1.9346099 1.9363671 1.9973194 :EIG00141: 1.9974512 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387644 0.417819 2.00000000 :BAN00061: 61 0.400151 0.432926 2.00000000 :BAN00062: 62 0.414934 0.435361 2.00000000 :BAN00063: 63 0.417079 0.449971 2.00000000 :BAN00064: 64 0.418289 0.455328 2.00000000 :BAN00065: 65 0.426050 0.469576 2.00000000 :BAN00066: 66 0.427513 0.473244 2.00000000 :BAN00067: 67 0.437393 0.480468 2.00000000 :BAN00068: 68 0.437995 0.495965 1.93492530 :BAN00069: 69 0.478191 0.569426 0.06310436 :BAN00070: 70 0.483691 0.574271 0.00196059 :BAN00071: 71 0.508287 0.598501 0.00000000 :BAN00072: 72 0.515372 0.604654 0.00000000 :BAN00073: 73 0.536274 0.631975 0.00000000 :BAN00074: 74 0.546499 0.634308 0.00000000 :BAN00075: 75 0.585273 0.693493 0.00000000 Energy to separate low and high energystates: 0.10489 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48448 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3573 0.0264 2.1519 2.1557 2.1236 1.1514 1.0650 1.0478 1.1066 0.9866 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2526 0.3692 0.2884 5.2818 0.4254 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -0.94219 0.46805 0.47414 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0012 0.0264 2.1550 2.1509 2.1212 1.4283 1.2682 1.4980 1.3864 1.4203 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2831 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2543 0.3652 0.2893 6.9258 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.68820 -0.61795 1.30614 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816172 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591210.0175 0.0103 0.5305 0.5293 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0759 0.2855 1.5738 0.2897 0.0579 0.3938 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26021 2.50501 0.40123 -0.14102 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062398 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3435 0.0234 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79962 -0.77817 4.40035 4.39927 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.928646431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137228190 Ry :2S 001: 2S -59.076984931 Ry :2PP001: 2P* -50.878294765 Ry :2P 001: 2P -49.963150607 Ry :3S 001: 3S -5.841406364 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137065338 Ry :2S 002: 2S -59.076741902 Ry :2PP002: 2P* -50.878065292 Ry :2P 002: 2P -49.962919910 Ry :3S 002: 3S -5.840954660 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.524 391.524 -0.099 0.000 :1S 003: 1S -858.597246998 Ry :2S 003: 2S -108.076927446 Ry :2PP003: 2P* -96.557412522 Ry :2P 003: 2P -93.875647054 Ry :3S 003: 3S -12.950956644 Ry :3PP003: 3P* -9.080548524 Ry :3P 003: 3P -8.710555099 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446977107 Ry :2S 004: 2S -430.953149075 Ry :2PP004: 2P* -406.071092911 Ry :2P 004: 2P -378.049863106 Ry :3S 004: 3S -90.138030340 Ry :3PP004: 3P* -79.675586802 Ry :3P 004: 3P -74.262123029 Ry :3DD004: 3D* -55.838982133 Ry :3D 004: 3D -54.683686685 Ry :4S 004: 4S -16.850497374 Ry :4PP004: 4P* -13.047000453 Ry :4P 004: 4P -11.909523431 Ry :4DD004: 4D* -5.688247439 Ry :4D 004: 4D -5.495151206 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099274 0.000000 14798.371517 14804.470791 :RTO002: 2 6.096437 0.000000 14798.375697 14804.472134 :RTO003: 3 40.478775 0.000000 34820.806363 34861.285138 :RTO004: 4 272.521064 0.000000 320142.186910 320414.707974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4587122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0589844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145104 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07067 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3877930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590345 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000382 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000675 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000397 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000260 :DIS : CHARGE DISTANCE ( 0.0000675 for atom 2 spin 1) 0.0000422 :BIG check (qbig,qrms,qtot) 0.225D-04 0.314D-04 0.422D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52155 DISTAN 0.196D-03 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.425D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.271D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Bounds 0.163D+00 0.200D+00 0.412D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 2.707 RED 0.750 PRED 0.816 NEXT 0.243 :INFO : DMIXM and Projections 0.163D+00 0.243D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.693D-04 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.745D-03 |PRATT|= 0.186D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3879489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145306 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95123298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.366 -66.362 0.733 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.733 0.000 -66.362 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.733000000 0.000000000 -66.362000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51263E+00 :EFG001: EFG = 0.94880 *10**21 V / m**2 V20 TOT/SRF= 0.82168 -0.02733 V22 TOT/SRF= -0.36068 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83508 0.00000 0.00000 -0.83508 0.00000 0.00000 0.00000 -0.11372 0.00000 0.00000 -0.11372 0.00000 0.00000 0.00000 0.94880 0.00000 0.00000 0.94880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76029 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89610 *10**21 V / m**2 V20 TOT/SRF= 0.77604 -0.02751 V22 TOT/SRF= -0.28193 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72998 0.00000 0.00000 -0.72998 0.00000 0.00000 0.00000 -0.16612 0.00000 0.00000 -0.16612 0.00000 0.00000 0.00000 0.89610 0.00000 0.00000 0.89610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62924 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29327E+00 :EFG003: EFG = 0.43596 *10**21 V / m**2 V20 TOT/SRF= -0.11955 0.00161 V22 TOT/SRF= -0.36659 -0.00617 V22M TOT/SRF= -0.01595 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29757 -0.01595 0.00000 -0.29792 0.00000 0.00000 -0.01595 0.43561 0.00000 0.00000 0.43596 0.00000 0.00000 0.00000 -0.13804 0.00000 0.00000 -0.13804 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0217 0.0000 0.0217 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.36672 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17243E+00 :EFG004: EFG = -8.83082 *10**21 V / m**2 V20 TOT/SRF= 3.82374 0.02135 V22 TOT/SRF= -6.62318 -0.03667 V22M TOT/SRF= 0.01059 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83081 0.01059 0.00000 -8.83082 0.00000 0.00000 0.01059 4.41554 0.00000 0.00000 4.41555 0.00000 0.00000 0.00000 4.41528 0.00000 0.00000 4.41528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.781 -457.780 0.925 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743259E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749947E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429450E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124875E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124875E-04 :DEN : DENSITY INTEGRALS = -24452.55305973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35491 -0.35491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13243 -0.35491 -0.77752 v5,v5c,v5x -1.13243 -0.35491 -0.77752 :VZERY:v0,v0c,v0x -1.41174 -0.60275 -0.80899 v5,v5c,v5x -1.41174 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65653 v5,v5c,v5x -0.46370 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831845 -3.3823441 -3.3812203 -3.3805873 -3.3774157 :EIG00006: -3.3766780 -3.3754220 -3.3749388 -3.3721546 -3.3715764 :EIG00011: -3.3712806 -3.3707355 -2.0356599 -2.0356075 -2.0354683 :EIG00016: -2.0354427 -2.0354363 -2.0353945 -2.0353372 -2.0353169 :EIG00021: -2.0353129 -2.0353068 -2.0350946 -2.0350919 -2.0345997 :EIG00026: -2.0345836 -2.0345076 -2.0343734 -2.0343375 -2.0342791 :EIG00031: -2.0342069 -2.0341936 -1.4892555 -1.4797009 -0.4321465 :EIG00036: -0.4315841 -0.4265424 -0.3870176 -0.3813642 -0.3813489 :EIG00041: -0.3416701 -0.2416794 -0.2242773 -0.2044199 0.1548971 :EIG00046: 0.1710619 0.1816742 0.2744996 0.2866137 0.2879167 :EIG00051: 0.2948875 0.2985677 0.3262225 0.3385898 0.3545577 :EIG00056: 0.3548052 0.3707952 0.3718548 0.3843479 0.3885754 :EIG00061: 0.4293721 0.4308878 0.4347316 0.4410660 0.4536882 :EIG00066: 0.4556511 0.4732070 0.4734509 0.4924670 0.4935178 :EIG00071: 0.5153908 0.5368810 0.5463424 0.5869771 0.6934977 :EIG00076: 0.6999635 0.7008711 0.7530504 0.7663960 0.8221630 :EIG00081: 0.8274050 0.8534977 0.8789815 0.9332421 0.9334813 :EIG00086: 0.9360785 0.9395524 0.9504904 0.9716699 0.9801971 :EIG00091: 1.0262155 1.0985658 1.0986603 1.1014901 1.1046202 :EIG00096: 1.1232692 1.1325101 1.1528050 1.1538815 1.1554285 :EIG00101: 1.1588477 1.1612421 1.1612631 1.1732613 1.1769215 :EIG00106: 1.1798842 1.1879672 1.2074760 1.2077314 1.2369310 :EIG00111: 1.2595503 1.2720007 1.3119699 1.3768656 1.3768663 :EIG00116: 1.4442463 1.4458661 1.4814321 1.4998498 1.5051067 :EIG00121: 1.5089810 1.5301471 1.5416328 1.5600441 1.5603347 :EIG00126: 1.5629802 1.5998395 1.6131490 1.6336350 1.6392606 :EIG00131: 1.7229062 1.7301272 1.7598293 1.7954082 1.8683391 :EIG00136: 1.8794236 1.9229020 1.9346176 1.9363739 1.9973283 :EIG00141: 1.9974601 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387649 0.417824 2.00000000 :BAN00061: 61 0.400156 0.432931 2.00000000 :BAN00062: 62 0.414937 0.435366 2.00000000 :BAN00063: 63 0.417085 0.449976 2.00000000 :BAN00064: 64 0.418294 0.455334 2.00000000 :BAN00065: 65 0.426056 0.469581 2.00000000 :BAN00066: 66 0.427519 0.473249 2.00000000 :BAN00067: 67 0.437399 0.480472 2.00000000 :BAN00068: 68 0.437999 0.495970 1.93493576 :BAN00069: 69 0.478196 0.569431 0.06310517 :BAN00070: 70 0.483696 0.574276 0.00195907 :BAN00071: 71 0.508293 0.598505 0.00000000 :BAN00072: 72 0.515374 0.604658 0.00000000 :BAN00073: 73 0.536278 0.631979 0.00000000 :BAN00074: 74 0.546501 0.634313 0.00000000 :BAN00075: 75 0.585278 0.693498 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3573 0.0264 2.1519 2.1557 2.1236 1.1514 1.0650 1.0478 1.1066 0.9865 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2526 0.3692 0.2884 5.2818 0.4254 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -0.94289 0.46768 0.47522 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0012 0.0264 2.1550 2.1509 2.1212 1.4283 1.2682 1.4980 1.3864 1.4203 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2543 0.3652 0.2893 6.9259 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.68841 -0.61835 1.30677 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591210.0175 0.0103 0.5305 0.5293 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0759 0.2855 1.5738 0.2897 0.0579 0.3938 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26028 2.50513 0.40135 -0.14107 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062398 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3436 0.0234 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79979 -0.77822 4.40041 4.39938 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.928461901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137238482 Ry :2S 001: 2S -59.076988918 Ry :2PP001: 2P* -50.878299697 Ry :2P 001: 2P -49.963155459 Ry :3S 001: 3S -5.841401636 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137088785 Ry :2S 002: 2S -59.076756605 Ry :2PP002: 2P* -50.878081387 Ry :2P 002: 2P -49.962935889 Ry :3S 002: 3S -5.840954984 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.496 391.496 -0.177 0.000 :1S 003: 1S -858.597273029 Ry :2S 003: 2S -108.076948482 Ry :2PP003: 2P* -96.557434538 Ry :2P 003: 2P -93.875668942 Ry :3S 003: 3S -12.950964962 Ry :3PP003: 3P* -9.080556750 Ry :3P 003: 3P -8.710563087 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446974954 Ry :2S 004: 2S -430.953145930 Ry :2PP004: 2P* -406.071090054 Ry :2P 004: 2P -378.049860157 Ry :3S 004: 3S -90.138024692 Ry :3PP004: 3P* -79.675581260 Ry :3P 004: 3P -74.262117400 Ry :3DD004: 3D* -55.838976809 Ry :3D 004: 3D -54.683681324 Ry :4S 004: 4S -16.850490747 Ry :4PP004: 4P* -13.046993840 Ry :4P 004: 4P -11.909516808 Ry :4DD004: 4D* -5.688240890 Ry :4D 004: 4D -5.495144659 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099243 0.000000 14798.371728 14804.470971 :RTO002: 2 6.096377 0.000000 14798.376054 14804.472431 :RTO003: 3 40.478899 0.000000 34820.806759 34861.285658 :RTO004: 4 272.521011 0.000000 320142.187144 320414.708155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4586610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145177 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07068 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3879489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145306 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000201 for atom 2 spin 1) 0.0000133 :BIG check (qbig,qrms,qtot) 0.669D-05 0.997D-05 0.133D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52201 DISTAN 0.263D-04 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.106D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.271D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Bounds 0.327D+00 0.200D+00 0.155D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 2.714 RED 0.236 PRED 0.243 NEXT 0.647 :INFO : DMIXM and Projections 0.155D+00 0.647D+00 :DIRP : |BROYD|= 0.169D-04 |PRATT|= 0.881D-05 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.506D-04 |PRATT|= 0.416D-04 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3879632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145276 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95123611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.288 -66.284 0.748 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.748 0.000 -66.284 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.748000000 0.000000000 -66.284000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51263E+00 :EFG001: EFG = 0.94828 *10**21 V / m**2 V20 TOT/SRF= 0.82124 -0.02734 V22 TOT/SRF= -0.36066 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83480 0.00000 0.00000 -0.83480 0.00000 0.00000 0.00000 -0.11348 0.00000 0.00000 -0.11348 0.00000 0.00000 0.00000 0.94828 0.00000 0.00000 0.94828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76066 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89610 *10**21 V / m**2 V20 TOT/SRF= 0.77605 -0.02751 V22 TOT/SRF= -0.28202 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73007 0.00000 0.00000 -0.73007 0.00000 0.00000 0.00000 -0.16603 0.00000 0.00000 -0.16603 0.00000 0.00000 0.00000 0.89610 0.00000 0.00000 0.89610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62945 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29327E+00 :EFG003: EFG = 0.43605 *10**21 V / m**2 V20 TOT/SRF= -0.11960 0.00161 V22 TOT/SRF= -0.36665 -0.00617 V22M TOT/SRF= -0.01602 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29759 -0.01602 0.00000 -0.29794 0.00000 0.00000 -0.01602 0.43570 0.00000 0.00000 0.43605 0.00000 0.00000 0.00000 -0.13811 0.00000 0.00000 -0.13811 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0218 0.0000 0.0218 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36656 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17243E+00 :EFG004: EFG = -8.83076 *10**21 V / m**2 V20 TOT/SRF= 3.82375 0.02135 V22 TOT/SRF= -6.62311 -0.03667 V22M TOT/SRF= 0.01045 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83075 0.01045 0.00000 -8.83076 0.00000 0.00000 0.01045 4.41546 0.00000 0.00000 4.41547 0.00000 0.00000 0.00000 4.41529 0.00000 0.00000 4.41529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.784 -457.783 0.929 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749932E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429465E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124935E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2124935E-04 :DEN : DENSITY INTEGRALS = -24452.55311217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35492 -0.35492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13243 -0.35492 -0.77752 v5,v5c,v5x -1.13243 -0.35492 -0.77752 :VZERY:v0,v0c,v0x -1.41174 -0.60275 -0.80899 v5,v5c,v5x -1.41174 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65653 v5,v5c,v5x -0.46370 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831839 -3.3823430 -3.3812193 -3.3805863 -3.3774151 :EIG00006: -3.3766769 -3.3754211 -3.3749378 -3.3721526 -3.3715744 :EIG00011: -3.3712789 -3.3707337 -2.0356606 -2.0356082 -2.0354690 :EIG00016: -2.0354434 -2.0354370 -2.0353951 -2.0353378 -2.0353175 :EIG00021: -2.0353136 -2.0353075 -2.0350952 -2.0350925 -2.0346003 :EIG00026: -2.0345842 -2.0345082 -2.0343741 -2.0343381 -2.0342798 :EIG00031: -2.0342076 -2.0341943 -1.4892545 -1.4796999 -0.4321455 :EIG00036: -0.4315832 -0.4265415 -0.3870165 -0.3813632 -0.3813479 :EIG00041: -0.3416703 -0.2416797 -0.2242776 -0.2044200 0.1548973 :EIG00046: 0.1710621 0.1816744 0.2744998 0.2866143 0.2879174 :EIG00051: 0.2948875 0.2985680 0.3262229 0.3385901 0.3545580 :EIG00056: 0.3548055 0.3707961 0.3718557 0.3843490 0.3885763 :EIG00061: 0.4293733 0.4308877 0.4347330 0.4410666 0.4536894 :EIG00066: 0.4556524 0.4732076 0.4734514 0.4924679 0.4935187 :EIG00071: 0.5153915 0.5368820 0.5463432 0.5869780 0.6934977 :EIG00076: 0.6999640 0.7008716 0.7530507 0.7663968 0.8221638 :EIG00081: 0.8274057 0.8534984 0.8789819 0.9332427 0.9334820 :EIG00086: 0.9360790 0.9395530 0.9504912 0.9716706 0.9801976 :EIG00091: 1.0262162 1.0985666 1.0986611 1.1014911 1.1046208 :EIG00096: 1.1232699 1.1325109 1.1528058 1.1538822 1.1554293 :EIG00101: 1.1588485 1.1612428 1.1612638 1.1732620 1.1769224 :EIG00106: 1.1798851 1.1879680 1.2074762 1.2077317 1.2369316 :EIG00111: 1.2595507 1.2720010 1.3119703 1.3768659 1.3768666 :EIG00116: 1.4442466 1.4458664 1.4814323 1.4998502 1.5051072 :EIG00121: 1.5089811 1.5301475 1.5416330 1.5600446 1.5603353 :EIG00126: 1.5629805 1.5998398 1.6131496 1.6336352 1.6392606 :EIG00131: 1.7229067 1.7301279 1.7598300 1.7954084 1.8683396 :EIG00136: 1.8794239 1.9229023 1.9346179 1.9363744 1.9973288 :EIG00141: 1.9974607 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387650 0.417825 2.00000000 :BAN00061: 61 0.400157 0.432932 2.00000000 :BAN00062: 62 0.414938 0.435367 2.00000000 :BAN00063: 63 0.417086 0.449978 2.00000000 :BAN00064: 64 0.418295 0.455335 2.00000000 :BAN00065: 65 0.426057 0.469582 2.00000000 :BAN00066: 66 0.427520 0.473250 2.00000000 :BAN00067: 67 0.437400 0.480473 2.00000000 :BAN00068: 68 0.438000 0.495971 1.93493462 :BAN00069: 69 0.478197 0.569432 0.06310609 :BAN00070: 70 0.483697 0.574277 0.00195929 :BAN00071: 71 0.508294 0.598506 0.00000000 :BAN00072: 72 0.515374 0.604659 0.00000000 :BAN00073: 73 0.536279 0.631980 0.00000000 :BAN00074: 74 0.546502 0.634314 0.00000000 :BAN00075: 75 0.585279 0.693498 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4311 5.3573 0.0264 2.1519 2.1557 2.1236 1.1513 1.0650 1.0478 1.1066 0.9865 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2526 0.3692 0.2884 5.2818 0.4254 0.0202 0.3298 VXX VYY VZZ UP TO R :VZZ001: -0.94315 0.46739 0.47576 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.854291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4271 7.0012 0.0264 2.1550 2.1509 2.1212 1.4283 1.2682 1.4980 1.3864 1.4203 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3049 0.2543 0.3652 0.2893 6.9259 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.68845 -0.61847 1.30692 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.816184 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.591310.0175 0.0103 0.5305 0.5293 0.5314 2.0048 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0759 0.2855 1.5738 0.2897 0.0579 0.3938 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26032 2.50511 0.40136 -0.14104 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.062397 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2073 0.0243 1.6555 1.6433 1.6433 0.0446 0.0415 0.0472 0.0464 0.0275 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2800 0.1909 0.2846 0.2020 0.3436 0.0234 0.3934 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79977 -0.77823 4.40039 4.39938 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.928415598 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0304529168 = 26.5261933997 sum_i Sigma_oo(i)*n(i)/2= 82.7813351173 *n/2= 83.2854498888 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.3371242451 = 26.5583341695 sum_i Sigma_oo(i)*n(i)/2= 83.4254079922 *n/2= 83.5434591392 :EORB -1.24379295219 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137237083 Ry :2S 001: 2S -59.076987389 Ry :2PP001: 2P* -50.878298179 Ry :2P 001: 2P -49.963153940 Ry :3S 001: 3S -5.841400524 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137086477 Ry :2S 002: 2S -59.076754189 Ry :2PP002: 2P* -50.878078974 Ry :2P 002: 2P -49.962933476 Ry :3S 002: 3S -5.840953536 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.498 391.498 -0.181 0.000 :1S 003: 1S -858.597272797 Ry :2S 003: 2S -108.076948478 Ry :2PP003: 2P* -96.557434486 Ry :2P 003: 2P -93.875668896 Ry :3S 003: 3S -12.950965607 Ry :3PP003: 3P* -9.080557395 Ry :3P 003: 3P -8.710563742 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446977023 Ry :2S 004: 2S -430.953147632 Ry :2PP004: 2P* -406.071091841 Ry :2P 004: 2P -378.049861915 Ry :3S 004: 3S -90.138025573 Ry :3PP004: 3P* -79.675582182 Ry :3P 004: 3P -74.262118279 Ry :3DD004: 3D* -55.838977807 Ry :3D 004: 3D -54.683682307 Ry :4S 004: 4S -16.850490630 Ry :4PP004: 4P* -13.046993685 Ry :4P 004: 4P -11.909516600 Ry :4DD004: 4D* -5.688240581 Ry :4D 004: 4D -5.495144334 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099242 0.000000 14798.371719 14804.470961 :RTO002: 2 6.096377 0.000000 14798.376035 14804.472412 :RTO003: 3 40.478926 0.000000 34820.806740 34861.285666 :RTO004: 4 272.521019 0.000000 320142.187289 320414.708308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4586701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145216 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.07068 0.99980 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3879632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145276 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000078 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000106 for atom 2 spin 1) 0.0000075 :BIG check (qbig,qrms,qtot) 0.355D-05 0.554D-05 0.748D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52202 DISTAN 0.182D-04 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.559D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.269D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Bounds 0.288D+00 0.200D+00 0.223D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.693 RED 0.536 PRED 0.647 NEXT 0.448 :INFO : DMIXM and Projections 0.200D+00 0.448D+00 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.783D-05 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.792D-04 |PRATT|= 0.289D-04 ANGLE= 14.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3879873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145237 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95123318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.289 -66.285 0.748 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.748 0.000 -66.285 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.748000000 0.000000000 -66.285000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51263E+00 :EFG001: EFG = 0.94756 *10**21 V / m**2 V20 TOT/SRF= 0.82061 -0.02734 V22 TOT/SRF= -0.36066 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83444 0.00000 0.00000 -0.83444 0.00000 0.00000 0.00000 -0.11312 0.00000 0.00000 -0.11312 0.00000 0.00000 0.00000 0.94756 0.00000 0.00000 0.94756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76123 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89611 *10**21 V / m**2 V20 TOT/SRF= 0.77605 -0.02751 V22 TOT/SRF= -0.28216 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73022 0.00000 0.00000 -0.73022 0.00000 0.00000 0.00000 -0.16589 0.00000 0.00000 -0.16589 0.00000 0.00000 0.00000 0.89611 0.00000 0.00000 0.89611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62976 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29327E+00 :EFG003: EFG = 0.43621 *10**21 V / m**2 V20 TOT/SRF= -0.11972 0.00161 V22 TOT/SRF= -0.36673 -0.00617 V22M TOT/SRF= -0.01612 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29761 -0.01612 0.00000 -0.29797 0.00000 0.00000 -0.01612 0.43585 0.00000 0.00000 0.43621 0.00000 0.00000 0.00000 -0.13824 0.00000 0.00000 -0.13824 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0220 0.0000 0.0220 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36617 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.83065 *10**21 V / m**2 V20 TOT/SRF= 3.82377 0.02135 V22 TOT/SRF= -6.62299 -0.03667 V22M TOT/SRF= 0.01024 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83064 0.01024 0.00000 -8.83065 0.00000 0.00000 0.01024 4.41534 0.00000 0.00000 4.41535 0.00000 0.00000 0.00000 4.41531 0.00000 0.00000 4.41531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.779 -457.778 0.940 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749908E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749908E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429484E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429484E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125026E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125026E-04 :DEN : DENSITY INTEGRALS = -24452.55328292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35492 -0.35492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13243 -0.35492 -0.77752 v5,v5c,v5x -1.13243 -0.35492 -0.77752 :VZERY:v0,v0c,v0x -1.41174 -0.60275 -0.80899 v5,v5c,v5x -1.41174 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65653 v5,v5c,v5x -0.46370 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831831 -3.3823415 -3.3812181 -3.3805851 -3.3774144 :EIG00006: -3.3766753 -3.3754199 -3.3749366 -3.3721499 -3.3715717 :EIG00011: -3.3712766 -3.3707315 -2.0356604 -2.0356079 -2.0354687 :EIG00016: -2.0354431 -2.0354367 -2.0353948 -2.0353374 -2.0353172 :EIG00021: -2.0353133 -2.0353072 -2.0350948 -2.0350922 -2.0346000 :EIG00026: -2.0345839 -2.0345079 -2.0343738 -2.0343378 -2.0342795 :EIG00031: -2.0342073 -2.0341940 -1.4892534 -1.4796988 -0.4321444 :EIG00036: -0.4315821 -0.4265403 -0.3870151 -0.3813621 -0.3813468 :EIG00041: -0.3416703 -0.2416797 -0.2242777 -0.2044199 0.1548977 :EIG00046: 0.1710625 0.1816749 0.2745002 0.2866153 0.2879186 :EIG00051: 0.2948878 0.2985687 0.3262236 0.3385905 0.3545587 :EIG00056: 0.3548061 0.3707973 0.3718571 0.3843505 0.3885775 :EIG00061: 0.4293749 0.4308877 0.4347348 0.4410674 0.4536910 :EIG00066: 0.4556542 0.4732084 0.4734522 0.4924692 0.4935200 :EIG00071: 0.5153924 0.5368833 0.5463443 0.5869792 0.6934980 :EIG00076: 0.6999648 0.7008726 0.7530514 0.7663980 0.8221649 :EIG00081: 0.8274066 0.8534995 0.8789827 0.9332436 0.9334829 :EIG00086: 0.9360797 0.9395539 0.9504923 0.9716716 0.9801985 :EIG00091: 1.0262172 1.0985674 1.0986619 1.1014923 1.1046219 :EIG00096: 1.1232707 1.1325117 1.1528065 1.1538830 1.1554301 :EIG00101: 1.1588493 1.1612435 1.1612646 1.1732631 1.1769232 :EIG00106: 1.1798858 1.1879687 1.2074767 1.2077323 1.2369322 :EIG00111: 1.2595513 1.2720015 1.3119709 1.3768664 1.3768671 :EIG00116: 1.4442472 1.4458670 1.4814327 1.4998509 1.5051078 :EIG00121: 1.5089814 1.5301482 1.5416336 1.5600454 1.5603361 :EIG00126: 1.5629811 1.5998405 1.6131505 1.6336357 1.6392608 :EIG00131: 1.7229076 1.7301288 1.7598310 1.7954088 1.8683405 :EIG00136: 1.8794245 1.9229029 1.9346184 1.9363753 1.9973298 :EIG00141: 1.9974617 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387652 0.417827 2.00000000 :BAN00061: 61 0.400158 0.432934 2.00000000 :BAN00062: 62 0.414940 0.435369 2.00000000 :BAN00063: 63 0.417087 0.449979 2.00000000 :BAN00064: 64 0.418297 0.455337 2.00000000 :BAN00065: 65 0.426058 0.469583 2.00000000 :BAN00066: 66 0.427521 0.473250 2.00000000 :BAN00067: 67 0.437401 0.480475 2.00000000 :BAN00068: 68 0.438001 0.495972 1.93493288 :BAN00069: 69 0.478198 0.569433 0.06310751 :BAN00070: 70 0.483698 0.574278 0.00195961 :BAN00071: 71 0.508295 0.598507 0.00000000 :BAN00072: 72 0.515375 0.604660 0.00000000 :BAN00073: 73 0.536280 0.631981 0.00000000 :BAN00074: 74 0.546503 0.634315 0.00000000 :BAN00075: 75 0.585280 0.693498 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3264 0.0264 2.1515 2.1557 2.1236 1.1406 1.0617 1.0435 1.1031 0.9775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2510 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02975 0.30807 0.72168 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899935 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0478 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3942 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9724 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69511 -0.73701 1.43212 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814675 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5299 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21193 2.65040 0.39545 -0.18352 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061327 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76792 -0.82694 4.36369 4.40422 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921640714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137235429 Ry :2S 001: 2S -59.076985499 Ry :2PP001: 2P* -50.878296314 Ry :2P 001: 2P -49.963152074 Ry :3S 001: 3S -5.841399058 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137083935 Ry :2S 002: 2S -59.076751278 Ry :2PP002: 2P* -50.878076101 Ry :2P 002: 2P -49.962930601 Ry :3S 002: 3S -5.840951642 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.496 391.496 -0.189 0.000 :1S 003: 1S -858.597270068 Ry :2S 003: 2S -108.076946394 Ry :2PP003: 2P* -96.557432274 Ry :2P 003: 2P -93.875666701 Ry :3S 003: 3S -12.950965248 Ry :3PP003: 3P* -9.080557042 Ry :3P 003: 3P -8.710563420 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446980680 Ry :2S 004: 2S -430.953150784 Ry :2PP004: 2P* -406.071095111 Ry :2P 004: 2P -378.049865146 Ry :3S 004: 3S -90.138027555 Ry :3PP004: 3P* -79.675584224 Ry :3P 004: 3P -74.262120259 Ry :3DD004: 3D* -55.838979958 Ry :3D 004: 3D -54.683684437 Ry :4S 004: 4S -16.850491069 Ry :4PP004: 4P* -13.046994062 Ry :4P 004: 4P -11.909516892 Ry :4DD004: 4D* -5.688240706 Ry :4D 004: 4D -5.495144432 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098134 0.000000 14798.371710 14804.469843 :RTO002: 2 6.094378 0.000000 14798.376015 14804.470394 :RTO003: 3 40.478995 0.000000 34820.806687 34861.285682 :RTO004: 4 272.521001 0.000000 320142.187507 320414.708508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4443211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0428544 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136843 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99773 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3879873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145237 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008192 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005453 :DIS : CHARGE DISTANCE ( 0.0118252 for atom 2 spin 1) 0.0044134 :BIG check (qbig,qrms,qtot) 0.394D-02 0.454D-02 0.441D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52201 DISTAN 0.237D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.565D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.264D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Bounds 0.100D+00 0.200D+00 0.201D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.640 RED ****** PRED 0.448 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.497D-02 :DIRP : |BROYD|= 0.366D-03 |PRATT|= 0.500D-02 ANGLE= 151.8 DEGREES :DIRB : |BROYD|= 0.644D-03 |PRATT|= 0.149D-01 ANGLE= 104.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3878126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145438 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94930780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.286 -66.282 0.751 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.751 0.000 -66.282 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.751000000 0.000000000 -66.282000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51263E+00 :EFG001: EFG = 0.95004 *10**21 V / m**2 V20 TOT/SRF= 0.82276 -0.02734 V22 TOT/SRF= -0.36199 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83701 0.00000 0.00000 -0.83701 0.00000 0.00000 0.00000 -0.11303 0.00000 0.00000 -0.11303 0.00000 0.00000 0.00000 0.95004 0.00000 0.00000 0.95004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76205 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51306E+00 :EFG002: EFG = 0.89396 *10**21 V / m**2 V20 TOT/SRF= 0.77420 -0.02751 V22 TOT/SRF= -0.28085 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72783 0.00000 0.00000 -0.72783 0.00000 0.00000 0.00000 -0.16614 0.00000 0.00000 -0.16614 0.00000 0.00000 0.00000 0.89396 0.00000 0.00000 0.89396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62832 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29327E+00 :EFG003: EFG = 0.43475 *10**21 V / m**2 V20 TOT/SRF= -0.11921 0.00161 V22 TOT/SRF= -0.36562 -0.00617 V22M TOT/SRF= -0.01493 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29679 -0.01493 0.00000 -0.29710 0.00000 0.00000 -0.01493 0.43445 0.00000 0.00000 0.43475 0.00000 0.00000 0.00000 -0.13765 0.00000 0.00000 -0.13765 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0204 0.0000 0.0204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.36675 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17243E+00 :EFG004: EFG = -8.83175 *10**21 V / m**2 V20 TOT/SRF= 3.82364 0.02135 V22 TOT/SRF= -6.62416 -0.03667 V22M TOT/SRF= 0.01225 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83174 0.01225 0.00000 -8.83175 0.00000 0.00000 0.01225 4.41658 0.00000 0.00000 4.41659 0.00000 0.00000 0.00000 4.41515 0.00000 0.00000 4.41515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00016 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.781 -457.780 0.907 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429129E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123889E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2123889E-04 :DEN : DENSITY INTEGRALS = -24452.55220019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35490 -0.35490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60274 -0.60274 :VZERO:v0,v0c,v0x -1.13242 -0.35490 -0.77751 v5,v5c,v5x -1.13242 -0.35490 -0.77751 :VZERY:v0,v0c,v0x -1.41173 -0.60274 -0.80899 v5,v5c,v5x -1.41173 -0.60274 -0.80899 :VZERX:v0,v0c,v0x -0.46369 0.19284 -0.65653 v5,v5c,v5x -0.46369 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831907 -3.3823470 -3.3812220 -3.3805890 -3.3774221 :EIG00006: -3.3766806 -3.3754237 -3.3749405 -3.3721557 -3.3715775 :EIG00011: -3.3712803 -3.3707352 -2.0356615 -2.0356089 -2.0354698 :EIG00016: -2.0354442 -2.0354378 -2.0353959 -2.0353386 -2.0353182 :EIG00021: -2.0353143 -2.0353082 -2.0350960 -2.0350933 -2.0346012 :EIG00026: -2.0345851 -2.0345091 -2.0343749 -2.0343389 -2.0342805 :EIG00031: -2.0342083 -2.0341950 -1.4892612 -1.4797066 -0.4321522 :EIG00036: -0.4315897 -0.4265482 -0.3870231 -0.3813699 -0.3813544 :EIG00041: -0.3416776 -0.2416866 -0.2242845 -0.2044269 0.1548899 :EIG00046: 0.1710553 0.1816675 0.2744929 0.2866079 0.2879121 :EIG00051: 0.2948805 0.2985612 0.3262177 0.3385832 0.3545515 :EIG00056: 0.3547990 0.3707904 0.3718505 0.3843456 0.3885701 :EIG00061: 0.4293691 0.4308806 0.4347293 0.4410605 0.4536841 :EIG00066: 0.4556486 0.4732019 0.4734451 0.4924621 0.4935136 :EIG00071: 0.5153874 0.5368790 0.5463383 0.5869714 0.6934911 :EIG00076: 0.6999579 0.7008662 0.7530435 0.7663906 0.8221573 :EIG00081: 0.8273990 0.8534920 0.8789749 0.9332356 0.9334751 :EIG00086: 0.9360721 0.9395462 0.9504847 0.9716640 0.9801905 :EIG00091: 1.0262090 1.0985591 1.0986535 1.1014848 1.1046139 :EIG00096: 1.1232624 1.1325029 1.1527979 1.1538744 1.1554213 :EIG00101: 1.1588410 1.1612349 1.1612559 1.1732555 1.1769143 :EIG00106: 1.1798770 1.1879600 1.2074689 1.2077248 1.2369239 :EIG00111: 1.2595440 1.2719940 1.3119633 1.3768577 1.3768585 :EIG00116: 1.4442394 1.4458593 1.4814249 1.4998432 1.5050993 :EIG00121: 1.5089735 1.5301399 1.5416250 1.5600363 1.5603271 :EIG00126: 1.5629734 1.5998329 1.6131413 1.6336280 1.6392529 :EIG00131: 1.7228996 1.7301199 1.7598228 1.7954005 1.8683319 :EIG00136: 1.8794163 1.9228940 1.9346100 1.9363672 1.9973209 :EIG00141: 1.9974529 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387647 0.417821 2.00000000 :BAN00061: 61 0.400151 0.432928 2.00000000 :BAN00062: 62 0.414936 0.435363 2.00000000 :BAN00063: 63 0.417080 0.449973 2.00000000 :BAN00064: 64 0.418290 0.455332 2.00000000 :BAN00065: 65 0.426053 0.469576 2.00000000 :BAN00066: 66 0.427516 0.473244 2.00000000 :BAN00067: 67 0.437395 0.480469 2.00000000 :BAN00068: 68 0.437996 0.495966 1.93492711 :BAN00069: 69 0.478191 0.569426 0.06311253 :BAN00070: 70 0.483691 0.574271 0.00196035 :BAN00071: 71 0.508288 0.598500 0.00000000 :BAN00072: 72 0.515370 0.604653 0.00000000 :BAN00073: 73 0.536274 0.631974 0.00000000 :BAN00074: 74 0.546499 0.634308 0.00000000 :BAN00075: 75 0.585274 0.693491 0.00000000 Energy to separate low and high energystates: 0.10489 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48448 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3264 0.0264 2.1515 2.1557 2.1236 1.1406 1.0617 1.0435 1.1031 0.9775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2510 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02890 0.30728 0.72161 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0477 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3942 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2831 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9724 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69520 -0.73721 1.43241 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814672 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5299 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21188 2.65033 0.39540 -0.18353 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061330 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76788 -0.82687 4.36368 4.40419 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.922307794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137231764 Ry :2S 001: 2S -59.076986323 Ry :2PP001: 2P* -50.878296485 Ry :2P 001: 2P -49.963152299 Ry :3S 001: 3S -5.841404770 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137078834 Ry :2S 002: 2S -59.076751663 Ry :2PP002: 2P* -50.878075682 Ry :2P 002: 2P -49.962930245 Ry :3S 002: 3S -5.840955654 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.468 391.468 -0.145 0.000 :1S 003: 1S -858.597263294 Ry :2S 003: 2S -108.076941854 Ry :2PP003: 2P* -96.557427292 Ry :2P 003: 2P -93.875661777 Ry :3S 003: 3S -12.950965996 Ry :3PP003: 3P* -9.080557818 Ry :3P 003: 3P -8.710564287 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446983767 Ry :2S 004: 2S -430.953154795 Ry :2PP004: 2P* -406.071098850 Ry :2P 004: 2P -378.049868972 Ry :3S 004: 3S -90.138034037 Ry :3PP004: 3P* -79.675590599 Ry :3P 004: 3P -74.262126727 Ry :3DD004: 3D* -55.838986112 Ry :3D 004: 3D -54.683690629 Ry :4S 004: 4S -16.850498947 Ry :4PP004: 4P* -13.047001956 Ry :4P 004: 4P -11.909524832 Ry :4DD004: 4D* -5.688248664 Ry :4D 004: 4D -5.495152401 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098146 0.000000 14798.371584 14804.469730 :RTO002: 2 6.094387 0.000000 14798.375894 14804.470280 :RTO003: 3 40.478925 0.000000 34820.806528 34861.285453 :RTO004: 4 272.521052 0.000000 320142.187235 320414.708287 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4443688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0428250 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136823 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99772 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3878126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145438 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008386 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005626 :DIS : CHARGE DISTANCE ( 0.0118584 for atom 2 spin 1) 0.0044321 :BIG check (qbig,qrms,qtot) 0.395D-02 0.455D-02 0.443D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52155 DISTAN 0.239D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.566D-01 % :REDuction and DMIX in Broyd: 1.0909 0.2000 :INFO : Dynamic rescale 0.264D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Bounds 0.997D-01 0.200D+00 0.500D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 2.637 RED 1.003 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.997D-01 0.200D-02 :DIRP : |BROYD|= 0.395D-03 |PRATT|= 0.501D-02 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.665D-03 |PRATT|= 0.149D-01 ANGLE= 71.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3880402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590153 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145170 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94930225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.316 -66.312 0.762 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.762 0.000 -66.312 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.762000000 0.000000000 -66.312000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51263E+00 :EFG001: EFG = 0.94679 *10**21 V / m**2 V20 TOT/SRF= 0.81995 -0.02734 V22 TOT/SRF= -0.36064 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83404 0.00000 0.00000 -0.83404 0.00000 0.00000 0.00000 -0.11276 0.00000 0.00000 -0.11276 0.00000 0.00000 0.00000 0.94679 0.00000 0.00000 0.94679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76181 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89581 *10**21 V / m**2 V20 TOT/SRF= 0.77579 -0.02751 V22 TOT/SRF= -0.28225 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73015 0.00000 0.00000 -0.73015 0.00000 0.00000 0.00000 -0.16566 0.00000 0.00000 -0.16566 0.00000 0.00000 0.00000 0.89581 0.00000 0.00000 0.89581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63015 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29327E+00 :EFG003: EFG = 0.43632 *10**21 V / m**2 V20 TOT/SRF= -0.11997 0.00160 V22 TOT/SRF= -0.36671 -0.00616 V22M TOT/SRF= -0.01607 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29744 -0.01607 0.00000 -0.29779 0.00000 0.00000 -0.01607 0.43597 0.00000 0.00000 0.43632 0.00000 0.00000 0.00000 -0.13853 0.00000 0.00000 -0.13853 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0219 0.0000 0.0219 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36501 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.83054 *10**21 V / m**2 V20 TOT/SRF= 3.82375 0.02135 V22 TOT/SRF= -6.62289 -0.03667 V22M TOT/SRF= 0.01012 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83053 0.01012 0.00000 -8.83054 0.00000 0.00000 0.01012 4.41525 0.00000 0.00000 4.41526 0.00000 0.00000 0.00000 4.41528 0.00000 0.00000 4.41528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.732 -457.731 0.988 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749888E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429473E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429473E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125049E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125049E-04 :DEN : DENSITY INTEGRALS = -24452.55224066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35492 -0.35492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13244 -0.35492 -0.77752 v5,v5c,v5x -1.13244 -0.35492 -0.77752 :VZERY:v0,v0c,v0x -1.41174 -0.60275 -0.80899 v5,v5c,v5x -1.41174 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65654 v5,v5c,v5x -0.46370 0.19284 -0.65654 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831883 -3.3823449 -3.3812226 -3.3805896 -3.3774198 :EIG00006: -3.3766786 -3.3754243 -3.3749410 -3.3721528 -3.3715746 :EIG00011: -3.3712788 -3.3707337 -2.0356638 -2.0356112 -2.0354722 :EIG00016: -2.0354466 -2.0354402 -2.0353980 -2.0353407 -2.0353205 :EIG00021: -2.0353166 -2.0353105 -2.0350980 -2.0350954 -2.0346032 :EIG00026: -2.0345872 -2.0345113 -2.0343771 -2.0343412 -2.0342829 :EIG00031: -2.0342107 -2.0341973 -1.4892516 -1.4796970 -0.4321427 :EIG00036: -0.4315803 -0.4265382 -0.3870127 -0.3813604 -0.3813451 :EIG00041: -0.3416707 -0.2416804 -0.2242784 -0.2044202 0.1548974 :EIG00046: 0.1710621 0.1816745 0.2744983 0.2866138 0.2879172 :EIG00051: 0.2948874 0.2985686 0.3262206 0.3385892 0.3545579 :EIG00056: 0.3548052 0.3707961 0.3718552 0.3843486 0.3885758 :EIG00061: 0.4293737 0.4308870 0.4347332 0.4410646 0.4536883 :EIG00066: 0.4556515 0.4732043 0.4734501 0.4924677 0.4935184 :EIG00071: 0.5153885 0.5368804 0.5463415 0.5869810 0.6934970 :EIG00076: 0.6999637 0.7008715 0.7530522 0.7663983 0.8221661 :EIG00081: 0.8274073 0.8534998 0.8789819 0.9332449 0.9334843 :EIG00086: 0.9360807 0.9395544 0.9504939 0.9716728 0.9801985 :EIG00091: 1.0262186 1.0985684 1.0986630 1.1014941 1.1046230 :EIG00096: 1.1232718 1.1325131 1.1528077 1.1538839 1.1554314 :EIG00101: 1.1588506 1.1612448 1.1612658 1.1732645 1.1769246 :EIG00106: 1.1798873 1.1879700 1.2074768 1.2077324 1.2369331 :EIG00111: 1.2595514 1.2720015 1.3119713 1.3768670 1.3768676 :EIG00116: 1.4442475 1.4458674 1.4814331 1.4998513 1.5051086 :EIG00121: 1.5089817 1.5301484 1.5416343 1.5600459 1.5603367 :EIG00126: 1.5629807 1.5998407 1.6131513 1.6336357 1.6392609 :EIG00131: 1.7229087 1.7301295 1.7598319 1.7954091 1.8683419 :EIG00136: 1.8794251 1.9229032 1.9346191 1.9363759 1.9973308 :EIG00141: 1.9974628 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387650 0.417825 2.00000000 :BAN00061: 61 0.400156 0.432932 2.00000000 :BAN00062: 62 0.414939 0.435368 2.00000000 :BAN00063: 63 0.417084 0.449976 2.00000000 :BAN00064: 64 0.418294 0.455334 2.00000000 :BAN00065: 65 0.426056 0.469583 2.00000000 :BAN00066: 66 0.427519 0.473246 2.00000000 :BAN00067: 67 0.437399 0.480472 2.00000000 :BAN00068: 68 0.438000 0.495971 1.93493091 :BAN00069: 69 0.478195 0.569433 0.06310960 :BAN00070: 70 0.483696 0.574277 0.00195949 :BAN00071: 71 0.508293 0.598506 0.00000000 :BAN00072: 72 0.515372 0.604659 0.00000000 :BAN00073: 73 0.536277 0.631979 0.00000000 :BAN00074: 74 0.546501 0.634313 0.00000000 :BAN00075: 75 0.585278 0.693497 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3265 0.0264 2.1515 2.1557 2.1236 1.1406 1.0617 1.0435 1.1031 0.9775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2510 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.03020 0.30773 0.72247 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0478 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3942 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9724 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69511 -0.73722 1.43233 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814672 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5299 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21198 2.65031 0.39541 -0.18344 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061320 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76800 -0.82691 4.36371 4.40429 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921918108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137243907 Ry :2S 001: 2S -59.076993330 Ry :2PP001: 2P* -50.878304271 Ry :2P 001: 2P -49.963160019 Ry :3S 001: 3S -5.841404094 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137091217 Ry :2S 002: 2S -59.076757204 Ry :2PP002: 2P* -50.878082251 Ry :2P 002: 2P -49.962936732 Ry :3S 002: 3S -5.840954539 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.466 391.466 -0.218 0.000 :1S 003: 1S -858.597274853 Ry :2S 003: 2S -108.076950876 Ry :2PP003: 2P* -96.557436810 Ry :2P 003: 2P -93.875671230 Ry :3S 003: 3S -12.950968783 Ry :3PP003: 3P* -9.080560551 Ry :3P 003: 3P -8.710566901 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446984974 Ry :2S 004: 2S -430.953154449 Ry :2PP004: 2P* -406.071098918 Ry :2P 004: 2P -378.049868905 Ry :3S 004: 3S -90.138029801 Ry :3PP004: 3P* -79.675586544 Ry :3P 004: 3P -74.262122501 Ry :3DD004: 3D* -55.838982411 Ry :3D 004: 3D -54.683686863 Ry :4S 004: 4S -16.850491364 Ry :4PP004: 4P* -13.046994275 Ry :4P 004: 4P -11.909516996 Ry :4DD004: 4D* -5.688240589 Ry :4D 004: 4D -5.495144281 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098138 0.000000 14798.371774 14804.469912 :RTO002: 2 6.094373 0.000000 14798.376087 14804.470460 :RTO003: 3 40.479048 0.000000 34820.806722 34861.285770 :RTO004: 4 272.520980 0.000000 320142.187780 320414.708760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4442373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0428533 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136825 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99772 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3880402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590153 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145170 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008162 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005508 :DIS : CHARGE DISTANCE ( 0.0118207 for atom 2 spin 1) 0.0044035 :BIG check (qbig,qrms,qtot) 0.394D-02 0.453D-02 0.440D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52204 DISTAN 0.237D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.564D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.266D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Bounds 0.100D+00 0.200D+00 0.519D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.665 RED 0.995 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.193D-02 :DIRP : |BROYD|= 0.497D-04 |PRATT|= 0.505D-02 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.869D-04 |PRATT|= 0.149D-01 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3880701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145155 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94931889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.269 -66.265 0.770 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.770 0.000 -66.265 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.770000000 0.000000000 -66.265000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51263E+00 :EFG001: EFG = 0.94676 *10**21 V / m**2 V20 TOT/SRF= 0.81992 -0.02734 V22 TOT/SRF= -0.36071 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83409 0.00000 0.00000 -0.83409 0.00000 0.00000 0.00000 -0.11267 0.00000 0.00000 -0.11267 0.00000 0.00000 0.00000 0.94676 0.00000 0.00000 0.94676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76199 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89596 *10**21 V / m**2 V20 TOT/SRF= 0.77593 -0.02752 V22 TOT/SRF= -0.28241 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73040 0.00000 0.00000 -0.73040 0.00000 0.00000 0.00000 -0.16557 0.00000 0.00000 -0.16557 0.00000 0.00000 0.00000 0.89596 0.00000 0.00000 0.89596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63041 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29328E+00 :EFG003: EFG = 0.43642 *10**21 V / m**2 V20 TOT/SRF= -0.11997 0.00160 V22 TOT/SRF= -0.36680 -0.00616 V22M TOT/SRF= -0.01619 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29753 -0.01619 0.00000 -0.29789 0.00000 0.00000 -0.01619 0.43606 0.00000 0.00000 0.43642 0.00000 0.00000 0.00000 -0.13853 0.00000 0.00000 -0.13853 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0221 0.0000 0.0221 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36514 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.83047 *10**21 V / m**2 V20 TOT/SRF= 3.82379 0.02135 V22 TOT/SRF= -6.62280 -0.03667 V22M TOT/SRF= 0.00993 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83046 0.00993 0.00000 -8.83047 0.00000 0.00000 0.00993 4.41513 0.00000 0.00000 4.41514 0.00000 0.00000 0.00000 4.41533 0.00000 0.00000 4.41533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.773 -457.772 0.972 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749879E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429508E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429508E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125173E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125173E-04 :DEN : DENSITY INTEGRALS = -24452.55281420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35493 -0.35493 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13244 -0.35493 -0.77752 v5,v5c,v5x -1.13244 -0.35493 -0.77752 :VZERY:v0,v0c,v0x -1.41174 -0.60275 -0.80899 v5,v5c,v5x -1.41174 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65654 v5,v5c,v5x -0.46370 0.19284 -0.65654 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831891 -3.3823465 -3.3812233 -3.3805903 -3.3774205 :EIG00006: -3.3766802 -3.3754250 -3.3749418 -3.3721537 -3.3715755 :EIG00011: -3.3712802 -3.3707351 -2.0356608 -2.0356082 -2.0354692 :EIG00016: -2.0354436 -2.0354372 -2.0353950 -2.0353377 -2.0353175 :EIG00021: -2.0353136 -2.0353075 -2.0350951 -2.0350924 -2.0346002 :EIG00026: -2.0345842 -2.0345083 -2.0343741 -2.0343382 -2.0342799 :EIG00031: -2.0342077 -2.0341943 -1.4892497 -1.4796952 -0.4321406 :EIG00036: -0.4315783 -0.4265366 -0.3870111 -0.3813584 -0.3813431 :EIG00041: -0.3416697 -0.2416791 -0.2242772 -0.2044190 0.1548979 :EIG00046: 0.1710632 0.1816748 0.2744984 0.2866136 0.2879172 :EIG00051: 0.2948890 0.2985695 0.3262198 0.3385896 0.3545582 :EIG00056: 0.3548055 0.3707958 0.3718545 0.3843480 0.3885752 :EIG00061: 0.4293736 0.4308882 0.4347325 0.4410643 0.4536873 :EIG00066: 0.4556508 0.4732035 0.4734502 0.4924673 0.4935182 :EIG00071: 0.5153876 0.5368798 0.5463407 0.5869831 0.6934982 :EIG00076: 0.6999645 0.7008724 0.7530534 0.7663992 0.8221675 :EIG00081: 0.8274084 0.8535003 0.8789822 0.9332461 0.9334856 :EIG00086: 0.9360824 0.9395560 0.9504960 0.9716742 0.9801991 :EIG00091: 1.0262207 1.0985704 1.0986650 1.1014962 1.1046239 :EIG00096: 1.1232735 1.1325150 1.1528098 1.1538853 1.1554334 :EIG00101: 1.1588525 1.1612464 1.1612675 1.1732663 1.1769266 :EIG00106: 1.1798893 1.1879720 1.2074779 1.2077336 1.2369349 :EIG00111: 1.2595532 1.2720028 1.3119730 1.3768682 1.3768688 :EIG00116: 1.4442491 1.4458684 1.4814343 1.4998524 1.5051098 :EIG00121: 1.5089827 1.5301495 1.5416355 1.5600474 1.5603382 :EIG00126: 1.5629812 1.5998418 1.6131528 1.6336364 1.6392614 :EIG00131: 1.7229101 1.7301310 1.7598331 1.7954099 1.8683428 :EIG00136: 1.8794260 1.9229047 1.9346204 1.9363772 1.9973317 :EIG00141: 1.9974637 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387649 0.417825 2.00000000 :BAN00061: 61 0.400156 0.432931 2.00000000 :BAN00062: 62 0.414937 0.435368 2.00000000 :BAN00063: 63 0.417083 0.449976 2.00000000 :BAN00064: 64 0.418293 0.455334 2.00000000 :BAN00065: 65 0.426055 0.469584 2.00000000 :BAN00066: 66 0.427519 0.473245 2.00000000 :BAN00067: 67 0.437399 0.480471 2.00000000 :BAN00068: 68 0.437999 0.495971 1.93492953 :BAN00069: 69 0.478196 0.569433 0.06311110 :BAN00070: 70 0.483696 0.574278 0.00195937 :BAN00071: 71 0.508293 0.598507 0.00000000 :BAN00072: 72 0.515371 0.604660 0.00000000 :BAN00073: 73 0.536276 0.631980 0.00000000 :BAN00074: 74 0.546500 0.634313 0.00000000 :BAN00075: 75 0.585278 0.693498 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3265 0.0264 2.1515 2.1557 2.1236 1.1406 1.0617 1.0435 1.1031 0.9775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2510 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02990 0.30772 0.72217 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0478 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3942 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9724 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69509 -0.73720 1.43229 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814667 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5299 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21193 2.65037 0.39541 -0.18347 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061316 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76798 -0.82693 4.36369 4.40428 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921786791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137244128 Ry :2S 001: 2S -59.076993566 Ry :2PP001: 2P* -50.878304501 Ry :2P 001: 2P -49.963160251 Ry :3S 001: 3S -5.841404556 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137091982 Ry :2S 002: 2S -59.076758128 Ry :2PP002: 2P* -50.878083149 Ry :2P 002: 2P -49.962937633 Ry :3S 002: 3S -5.840956092 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.492 391.492 -0.212 0.000 :1S 003: 1S -858.597269496 Ry :2S 003: 2S -108.076946078 Ry :2PP003: 2P* -96.557431902 Ry :2P 003: 2P -93.875666337 Ry :3S 003: 3S -12.950965669 Ry :3PP003: 3P* -9.080557454 Ry :3P 003: 3P -8.710563840 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446983054 Ry :2S 004: 2S -430.953152590 Ry :2PP004: 2P* -406.071097053 Ry :2P 004: 2P -378.049867042 Ry :3S 004: 3S -90.138027977 Ry :3PP004: 3P* -79.675584717 Ry :3P 004: 3P -74.262120677 Ry :3DD004: 3D* -55.838980582 Ry :3D 004: 3D -54.683685035 Ry :4S 004: 4S -16.850489592 Ry :4PP004: 4P* -13.046992503 Ry :4P 004: 4P -11.909515224 Ry :4DD004: 4D* -5.688238818 Ry :4D 004: 4D -5.495142509 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098147 0.000000 14798.371771 14804.469918 :RTO002: 2 6.094388 0.000000 14798.376077 14804.470465 :RTO003: 3 40.479033 0.000000 34820.806667 34861.285700 :RTO004: 4 272.520943 0.000000 320142.187772 320414.708715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4441977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0428854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136771 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99773 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3880701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145155 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0117936 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008184 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005511 :DIS : CHARGE DISTANCE ( 0.0117936 for atom 2 spin 1) 0.0043979 :BIG check (qbig,qrms,qtot) 0.393D-02 0.453D-02 0.440D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52210 DISTAN 0.236D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.563D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.259D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Bounds 0.100D+00 0.200D+00 0.750D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.592 RED 0.998 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.133D-02 :DIRP : |BROYD|= 0.835D-04 |PRATT|= 0.492D-02 ANGLE= 154.0 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.149D-01 ANGLE= 117.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3879706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145270 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94932685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.284 -66.280 0.760 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.760 0.000 -66.280 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.760000000 0.000000000 -66.280000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE369:369. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51263E+00 :EFG001: EFG = 0.94773 *10**21 V / m**2 V20 TOT/SRF= 0.82076 -0.02734 V22 TOT/SRF= -0.36083 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83469 0.00000 0.00000 -0.83469 0.00000 0.00000 0.00000 -0.11304 0.00000 0.00000 -0.11304 0.00000 0.00000 0.00000 0.94773 0.00000 0.00000 0.94773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76146 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89628 *10**21 V / m**2 V20 TOT/SRF= 0.77620 -0.02751 V22 TOT/SRF= -0.28226 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73040 0.00000 0.00000 -0.73040 0.00000 0.00000 0.00000 -0.16588 0.00000 0.00000 -0.16588 0.00000 0.00000 0.00000 0.89628 0.00000 0.00000 0.89628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62985 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29327E+00 :EFG003: EFG = 0.43622 *10**21 V / m**2 V20 TOT/SRF= -0.11955 0.00161 V22 TOT/SRF= -0.36684 -0.00617 V22M TOT/SRF= -0.01626 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29782 -0.01626 0.00000 -0.29818 0.00000 0.00000 -0.01626 0.43586 0.00000 0.00000 0.43622 0.00000 0.00000 0.00000 -0.13804 0.00000 0.00000 -0.13804 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0221 0.0000 0.0221 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36710 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.83066 *10**21 V / m**2 V20 TOT/SRF= 3.82380 0.02135 V22 TOT/SRF= -6.62298 -0.03667 V22M TOT/SRF= 0.01014 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83065 0.01014 0.00000 -8.83066 0.00000 0.00000 0.01014 4.41530 0.00000 0.00000 4.41531 0.00000 0.00000 0.00000 4.41535 0.00000 0.00000 4.41535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.845 -457.845 0.907 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749909E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429516E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125097E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125097E-04 :DEN : DENSITY INTEGRALS = -24452.55410055 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35492 -0.35492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13244 -0.35492 -0.77752 v5,v5c,v5x -1.13244 -0.35492 -0.77752 :VZERY:v0,v0c,v0x -1.41174 -0.60275 -0.80899 v5,v5c,v5x -1.41174 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65653 v5,v5c,v5x -0.46370 0.19284 -0.65653 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831829 -3.3823424 -3.3812176 -3.3805846 -3.3774141 :EIG00006: -3.3766763 -3.3754194 -3.3749361 -3.3721498 -3.3715716 :EIG00011: -3.3712773 -3.3707322 -2.0356564 -2.0356040 -2.0354648 :EIG00016: -2.0354392 -2.0354328 -2.0353910 -2.0353336 -2.0353133 :EIG00021: -2.0353094 -2.0353033 -2.0350910 -2.0350884 -2.0345961 :EIG00026: -2.0345800 -2.0345040 -2.0343699 -2.0343340 -2.0342756 :EIG00031: -2.0342034 -2.0341901 -1.4892528 -1.4796982 -0.4321437 :EIG00036: -0.4315814 -0.4265402 -0.3870151 -0.3813614 -0.3813461 :EIG00041: -0.3416699 -0.2416789 -0.2242770 -0.2044192 0.1548975 :EIG00046: 0.1710631 0.1816746 0.2745004 0.2866151 0.2879186 :EIG00051: 0.2948887 0.2985688 0.3262232 0.3385908 0.3545587 :EIG00056: 0.3548062 0.3707969 0.3718564 0.3843503 0.3885770 :EIG00061: 0.4293747 0.4308885 0.4347343 0.4410675 0.4536906 :EIG00066: 0.4556542 0.4732086 0.4734523 0.4924689 0.4935200 :EIG00071: 0.5153922 0.5368833 0.5463439 0.5869797 0.6934988 :EIG00076: 0.6999654 0.7008732 0.7530515 0.7663980 0.8221651 :EIG00081: 0.8274066 0.8534993 0.8789824 0.9332436 0.9334829 :EIG00086: 0.9360802 0.9395544 0.9504930 0.9716717 0.9801983 :EIG00091: 1.0262179 1.0985683 1.0986629 1.1014929 1.1046217 :EIG00096: 1.1232715 1.1325125 1.1528076 1.1538835 1.1554311 :EIG00101: 1.1588500 1.1612442 1.1612652 1.1732636 1.1769240 :EIG00106: 1.1798868 1.1879696 1.2074770 1.2077326 1.2369330 :EIG00111: 1.2595521 1.2720019 1.3119716 1.3768668 1.3768675 :EIG00116: 1.4442478 1.4458670 1.4814330 1.4998511 1.5051080 :EIG00121: 1.5089815 1.5301484 1.5416337 1.5600459 1.5603366 :EIG00126: 1.5629810 1.5998407 1.6131509 1.6336357 1.6392604 :EIG00131: 1.7229077 1.7301291 1.7598309 1.7954086 1.8683401 :EIG00136: 1.8794243 1.9229035 1.9346185 1.9363754 1.9973293 :EIG00141: 1.9974612 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387652 0.417827 2.00000000 :BAN00061: 61 0.400158 0.432934 2.00000000 :BAN00062: 62 0.414939 0.435369 2.00000000 :BAN00063: 63 0.417087 0.449979 2.00000000 :BAN00064: 64 0.418296 0.455337 2.00000000 :BAN00065: 65 0.426058 0.469583 2.00000000 :BAN00066: 66 0.427521 0.473251 2.00000000 :BAN00067: 67 0.437401 0.480474 2.00000000 :BAN00068: 68 0.438001 0.495973 1.93493145 :BAN00069: 69 0.478198 0.569434 0.06310897 :BAN00070: 70 0.483698 0.574278 0.00195958 :BAN00071: 71 0.508295 0.598507 0.00000000 :BAN00072: 72 0.515375 0.604660 0.00000000 :BAN00073: 73 0.536279 0.631981 0.00000000 :BAN00074: 74 0.546504 0.634315 0.00000000 :BAN00075: 75 0.585280 0.693499 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3264 0.0264 2.1515 2.1557 2.1236 1.1406 1.0617 1.0435 1.1031 0.9775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2509 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02930 0.30799 0.72131 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0478 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3942 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9724 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69512 -0.73698 1.43210 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814671 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5299 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21186 2.65048 0.39546 -0.18360 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061326 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76785 -0.82697 4.36366 4.40419 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921477195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137233476 Ry :2S 001: 2S -59.076983614 Ry :2PP001: 2P* -50.878294405 Ry :2P 001: 2P -49.963150167 Ry :3S 001: 3S -5.841398161 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137083342 Ry :2S 002: 2S -59.076751160 Ry :2PP002: 2P* -50.878075909 Ry :2P 002: 2P -49.962930417 Ry :3S 002: 3S -5.840952514 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.538 391.538 -0.171 0.000 :1S 003: 1S -858.597263180 Ry :2S 003: 2S -108.076940220 Ry :2PP003: 2P* -96.557425964 Ry :2P 003: 2P -93.875660410 Ry :3S 003: 3S -12.950961148 Ry :3PP003: 3P* -9.080552975 Ry :3P 003: 3P -8.710559400 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446977044 Ry :2S 004: 2S -430.953147462 Ry :2PP004: 2P* -406.071091722 Ry :2P 004: 2P -378.049861780 Ry :3S 004: 3S -90.138024885 Ry :3PP004: 3P* -79.675581520 Ry :3P 004: 3P -74.262117592 Ry :3DD004: 3D* -55.838977193 Ry :3D 004: 3D -54.683681684 Ry :4S 004: 4S -16.850489349 Ry :4PP004: 4P* -13.046992381 Ry :4P 004: 4P -11.909515264 Ry :4DD004: 4D* -5.688239192 Ry :4D 004: 4D -5.495142935 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098141 0.000000 14798.371688 14804.469829 :RTO002: 2 6.094391 0.000000 14798.375994 14804.470385 :RTO003: 3 40.478953 0.000000 34820.806617 34861.285570 :RTO004: 4 272.520952 0.000000 320142.187375 320414.708327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4443221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0428804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136798 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99774 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3879706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145270 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0596013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008244 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005452 :DIS : CHARGE DISTANCE ( 0.0118060 for atom 2 spin 1) 0.0044142 :BIG check (qbig,qrms,qtot) 0.394D-02 0.454D-02 0.441D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52202 DISTAN 0.237D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.565D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.275D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Bounds 0.100D+00 0.200D+00 0.666D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.746 RED 1.003 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.150D-02 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.520D-02 ANGLE= 11.0 DEGREES :DIRB : |BROYD|= 0.218D-03 |PRATT|= 0.150D-01 ANGLE= 63.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3880689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145197 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595930 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94931019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.311 -66.307 0.736 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.736 0.000 -66.307 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.736000000 0.000000000 -66.307000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51264E+00 :EFG001: EFG = 0.94799 *10**21 V / m**2 V20 TOT/SRF= 0.82099 -0.02734 V22 TOT/SRF= -0.36040 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83440 0.00000 0.00000 -0.83440 0.00000 0.00000 0.00000 -0.11360 0.00000 0.00000 -0.11360 0.00000 0.00000 0.00000 0.94799 0.00000 0.00000 0.94799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76034 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89683 *10**21 V / m**2 V20 TOT/SRF= 0.77668 -0.02751 V22 TOT/SRF= -0.28247 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73089 0.00000 0.00000 -0.73089 0.00000 0.00000 0.00000 -0.16594 0.00000 0.00000 -0.16594 0.00000 0.00000 0.00000 0.89683 0.00000 0.00000 0.89683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62993 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29328E+00 :EFG003: EFG = 0.43649 *10**21 V / m**2 V20 TOT/SRF= -0.11987 0.00161 V22 TOT/SRF= -0.36692 -0.00617 V22M TOT/SRF= -0.01632 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29771 -0.01632 0.00000 -0.29807 0.00000 0.00000 -0.01632 0.43612 0.00000 0.00000 0.43649 0.00000 0.00000 0.00000 -0.13841 0.00000 0.00000 -0.13841 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0222 0.0000 0.0222 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36578 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.83045 *10**21 V / m**2 V20 TOT/SRF= 3.82384 0.02135 V22 TOT/SRF= -6.62275 -0.03667 V22M TOT/SRF= 0.00981 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83044 0.00981 0.00000 -8.83045 0.00000 0.00000 0.00981 4.41505 0.00000 0.00000 4.41506 0.00000 0.00000 0.00000 4.41539 0.00000 0.00000 4.41539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.843 -457.842 0.907 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749895E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429556E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125315E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125315E-04 :DEN : DENSITY INTEGRALS = -24452.55458371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35493 -0.35493 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13244 -0.35493 -0.77752 v5,v5c,v5x -1.13244 -0.35493 -0.77752 :VZERY:v0,v0c,v0x -1.41174 -0.60275 -0.80899 v5,v5c,v5x -1.41174 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65654 v5,v5c,v5x -0.46370 0.19284 -0.65654 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831824 -3.3823427 -3.3812188 -3.3805858 -3.3774135 :EIG00006: -3.3766767 -3.3754206 -3.3749373 -3.3721526 -3.3715744 :EIG00011: -3.3712797 -3.3707346 -2.0356541 -2.0356016 -2.0354625 :EIG00016: -2.0354369 -2.0354305 -2.0353886 -2.0353312 -2.0353110 :EIG00021: -2.0353070 -2.0353009 -2.0350886 -2.0350860 -2.0345938 :EIG00026: -2.0345777 -2.0345017 -2.0343675 -2.0343316 -2.0342732 :EIG00031: -2.0342011 -2.0341877 -1.4892497 -1.4796951 -0.4321403 :EIG00036: -0.4315779 -0.4265367 -0.3870117 -0.3813581 -0.3813428 :EIG00041: -0.3416670 -0.2416759 -0.2242741 -0.2044163 0.1548998 :EIG00046: 0.1710658 0.1816767 0.2745019 0.2866158 0.2879190 :EIG00051: 0.2948919 0.2985715 0.3262237 0.3385926 0.3545604 :EIG00056: 0.3548077 0.3707971 0.3718567 0.3843495 0.3885771 :EIG00061: 0.4293748 0.4308914 0.4347334 0.4410682 0.4536898 :EIG00066: 0.4556527 0.4732084 0.4734536 0.4924694 0.4935200 :EIG00071: 0.5153923 0.5368826 0.5463442 0.5869837 0.6935015 :EIG00076: 0.6999672 0.7008749 0.7530548 0.7664003 0.8221683 :EIG00081: 0.8274096 0.8535012 0.8789844 0.9332469 0.9334862 :EIG00086: 0.9360838 0.9395578 0.9504969 0.9716750 0.9802006 :EIG00091: 1.0262217 1.0985717 1.0986662 1.1014965 1.1046243 :EIG00096: 1.1232746 1.1325159 1.1528109 1.1538862 1.1554343 :EIG00101: 1.1588533 1.1612472 1.1612683 1.1732671 1.1769272 :EIG00106: 1.1798900 1.1879729 1.2074800 1.2077355 1.2369362 :EIG00111: 1.2595556 1.2720050 1.3119750 1.3768698 1.3768705 :EIG00116: 1.4442511 1.4458699 1.4814362 1.4998540 1.5051113 :EIG00121: 1.5089847 1.5301512 1.5416369 1.5600491 1.5603398 :EIG00126: 1.5629835 1.5998436 1.6131542 1.6336382 1.6392629 :EIG00131: 1.7229111 1.7301324 1.7598340 1.7954116 1.8683432 :EIG00136: 1.8794273 1.9229070 1.9346220 1.9363787 1.9973324 :EIG00141: 1.9974643 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387651 0.417827 2.00000000 :BAN00061: 61 0.400159 0.432933 2.00000000 :BAN00062: 62 0.414938 0.435369 2.00000000 :BAN00063: 63 0.417086 0.449978 2.00000000 :BAN00064: 64 0.418296 0.455336 2.00000000 :BAN00065: 65 0.426057 0.469585 2.00000000 :BAN00066: 66 0.427520 0.473251 2.00000000 :BAN00067: 67 0.437401 0.480474 2.00000000 :BAN00068: 68 0.438001 0.495973 1.93493347 :BAN00069: 69 0.478199 0.569436 0.06310715 :BAN00070: 70 0.483699 0.574280 0.00195937 :BAN00071: 71 0.508295 0.598509 0.00000000 :BAN00072: 72 0.515375 0.604662 0.00000000 :BAN00073: 73 0.536280 0.631983 0.00000000 :BAN00074: 74 0.546503 0.634316 0.00000000 :BAN00075: 75 0.585281 0.693501 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3265 0.0264 2.1515 2.1557 2.1236 1.1406 1.0617 1.0435 1.1031 0.9775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2510 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02925 0.30889 0.72036 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0478 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3942 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9725 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69494 -0.73665 1.43159 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814663 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5299 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21184 2.65052 0.39542 -0.18358 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061321 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76788 -0.82698 4.36368 4.40421 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921295987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137235424 Ry :2S 001: 2S -59.076985688 Ry :2PP001: 2P* -50.878296472 Ry :2P 001: 2P -49.963152235 Ry :3S 001: 3S -5.841399543 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137083337 Ry :2S 002: 2S -59.076751188 Ry :2PP002: 2P* -50.878075918 Ry :2P 002: 2P -49.962930429 Ry :3S 002: 3S -5.840953771 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.538 391.538 -0.176 0.000 :1S 003: 1S -858.597261066 Ry :2S 003: 2S -108.076937991 Ry :2PP003: 2P* -96.557423753 Ry :2P 003: 2P -93.875658196 Ry :3S 003: 3S -12.950958852 Ry :3PP003: 3P* -9.080550673 Ry :3P 003: 3P -8.710557095 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446975407 Ry :2S 004: 2S -430.953145827 Ry :2PP004: 2P* -406.071090099 Ry :2P 004: 2P -378.049860153 Ry :3S 004: 3S -90.138023058 Ry :3PP004: 3P* -79.675579701 Ry :3P 004: 3P -74.262115763 Ry :3DD004: 3D* -55.838975396 Ry :3D 004: 3D -54.683679883 Ry :4S 004: 4S -16.850487207 Ry :4PP004: 4P* -13.046990219 Ry :4P 004: 4P -11.909513077 Ry :4DD004: 4D* -5.688236942 Ry :4D 004: 4D -5.495140676 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098147 0.000000 14798.371709 14804.469856 :RTO002: 2 6.094411 0.000000 14798.375978 14804.470389 :RTO003: 3 40.478960 0.000000 34820.806620 34861.285580 :RTO004: 4 272.520949 0.000000 320142.187415 320414.708364 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4442383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0429177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136722 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99774 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3880689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145197 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595930 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0117706 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008242 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005425 :DIS : CHARGE DISTANCE ( 0.0117706 for atom 2 spin 1) 0.0044005 :BIG check (qbig,qrms,qtot) 0.392D-02 0.453D-02 0.440D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52222 DISTAN 0.236D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.563D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.281D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.808 RED 0.997 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.992D-03 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.532D-02 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.569D-04 |PRATT|= 0.150D-01 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3880980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590035 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145164 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94932468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.308 -66.304 0.731 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.731 0.000 -66.304 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.731000000 0.000000000 -66.304000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51264E+00 :EFG001: EFG = 0.94785 *10**21 V / m**2 V20 TOT/SRF= 0.82086 -0.02734 V22 TOT/SRF= -0.36043 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83436 0.00000 0.00000 -0.83436 0.00000 0.00000 0.00000 -0.11349 0.00000 0.00000 -0.11349 0.00000 0.00000 0.00000 0.94785 0.00000 0.00000 0.94785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76052 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51307E+00 :EFG002: EFG = 0.89665 *10**21 V / m**2 V20 TOT/SRF= 0.77652 -0.02751 V22 TOT/SRF= -0.28250 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73083 0.00000 0.00000 -0.73083 0.00000 0.00000 0.00000 -0.16582 0.00000 0.00000 -0.16582 0.00000 0.00000 0.00000 0.89665 0.00000 0.00000 0.89665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63012 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29328E+00 :EFG003: EFG = 0.43648 *10**21 V / m**2 V20 TOT/SRF= -0.11995 0.00161 V22 TOT/SRF= -0.36687 -0.00617 V22M TOT/SRF= -0.01628 -0.00036 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29762 -0.01628 0.00000 -0.29798 0.00000 0.00000 -0.01628 0.43612 0.00000 0.00000 0.43648 0.00000 0.00000 0.00000 -0.13851 0.00000 0.00000 -0.13851 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0222 0.0000 0.0222 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36536 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17244E+00 :EFG004: EFG = -8.83043 *10**21 V / m**2 V20 TOT/SRF= 3.82384 0.02135 V22 TOT/SRF= -6.62273 -0.03667 V22M TOT/SRF= 0.00980 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83042 0.00980 0.00000 -8.83043 0.00000 0.00000 0.00980 4.41503 0.00000 0.00000 4.41504 0.00000 0.00000 0.00000 4.41539 0.00000 0.00000 4.41539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.815 -457.814 0.924 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749892E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429553E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429553E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125322E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125322E-04 :DEN : DENSITY INTEGRALS = -24452.55414477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35493 -0.35493 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60275 -0.60275 :VZERO:v0,v0c,v0x -1.13245 -0.35493 -0.77752 v5,v5c,v5x -1.13245 -0.35493 -0.77752 :VZERY:v0,v0c,v0x -1.41175 -0.60275 -0.80899 v5,v5c,v5x -1.41175 -0.60275 -0.80899 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65654 v5,v5c,v5x -0.46370 0.19284 -0.65654 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831840 -3.3823441 -3.3812203 -3.3805873 -3.3774152 :EIG00006: -3.3766781 -3.3754220 -3.3749388 -3.3721536 -3.3715754 :EIG00011: -3.3712806 -3.3707355 -2.0356558 -2.0356032 -2.0354641 :EIG00016: -2.0354385 -2.0354321 -2.0353902 -2.0353328 -2.0353126 :EIG00021: -2.0353086 -2.0353025 -2.0350902 -2.0350876 -2.0345954 :EIG00026: -2.0345793 -2.0345033 -2.0343692 -2.0343332 -2.0342749 :EIG00031: -2.0342027 -2.0341894 -1.4892491 -1.4796946 -0.4321397 :EIG00036: -0.4315774 -0.4265360 -0.3870109 -0.3813575 -0.3813422 :EIG00041: -0.3416668 -0.2416759 -0.2242740 -0.2044162 0.1549001 :EIG00046: 0.1710659 0.1816770 0.2745015 0.2866155 0.2879187 :EIG00051: 0.2948921 0.2985718 0.3262229 0.3385924 0.3545603 :EIG00056: 0.3548077 0.3707970 0.3718561 0.3843490 0.3885767 :EIG00061: 0.4293745 0.4308915 0.4347329 0.4410675 0.4536889 :EIG00066: 0.4556519 0.4732072 0.4734531 0.4924690 0.4935197 :EIG00071: 0.5153910 0.5368817 0.5463433 0.5869845 0.6935014 :EIG00076: 0.6999669 0.7008747 0.7530554 0.7664006 0.8221689 :EIG00081: 0.8274100 0.8535016 0.8789845 0.9332476 0.9334869 :EIG00086: 0.9360843 0.9395581 0.9504975 0.9716756 0.9802009 :EIG00091: 1.0262223 1.0985720 1.0986665 1.1014972 1.1046249 :EIG00096: 1.1232749 1.1325163 1.1528112 1.1538866 1.1554347 :EIG00101: 1.1588537 1.1612477 1.1612687 1.1732676 1.1769276 :EIG00106: 1.1798904 1.1879732 1.2074803 1.2077359 1.2369365 :EIG00111: 1.2595559 1.2720052 1.3119754 1.3768702 1.3768708 :EIG00116: 1.4442514 1.4458703 1.4814366 1.4998544 1.5051118 :EIG00121: 1.5089852 1.5301515 1.5416375 1.5600495 1.5603402 :EIG00126: 1.5629837 1.5998439 1.6131547 1.6336385 1.6392635 :EIG00131: 1.7229117 1.7301329 1.7598346 1.7954122 1.8683440 :EIG00136: 1.8794279 1.9229073 1.9346226 1.9363792 1.9973331 :EIG00141: 1.9974650 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387650 0.417826 2.00000000 :BAN00061: 61 0.400158 0.432932 2.00000000 :BAN00062: 62 0.414938 0.435369 2.00000000 :BAN00063: 63 0.417085 0.449977 2.00000000 :BAN00064: 64 0.418295 0.455335 2.00000000 :BAN00065: 65 0.426057 0.469585 2.00000000 :BAN00066: 66 0.427520 0.473250 2.00000000 :BAN00067: 67 0.437400 0.480473 2.00000000 :BAN00068: 68 0.438000 0.495973 1.93493346 :BAN00069: 69 0.478198 0.569436 0.06310743 :BAN00070: 70 0.483698 0.574280 0.00195910 :BAN00071: 71 0.508295 0.598509 0.00000000 :BAN00072: 72 0.515374 0.604662 0.00000000 :BAN00073: 73 0.536279 0.631982 0.00000000 :BAN00074: 74 0.546502 0.634316 0.00000000 :BAN00075: 75 0.585280 0.693501 0.00000000 Energy to separate low and high energystates: 0.10490 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3265 0.0264 2.1515 2.1557 2.1236 1.1406 1.0617 1.0435 1.1031 0.9775 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2510 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02929 0.30880 0.72050 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899985 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0478 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3942 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9725 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69495 -0.73673 1.43168 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814662 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5299 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21185 2.65050 0.39542 -0.18356 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061318 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76793 -0.82696 4.36369 4.40424 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921399155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137237993 Ry :2S 001: 2S -59.076988147 Ry :2PP001: 2P* -50.878298959 Ry :2P 001: 2P -49.963154720 Ry :3S 001: 3S -5.841401076 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137086362 Ry :2S 002: 2S -59.076753818 Ry :2PP002: 2P* -50.878078620 Ry :2P 002: 2P -49.962933125 Ry :3S 002: 3S -5.840955031 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.521 391.521 -0.186 0.000 :1S 003: 1S -858.597264220 Ry :2S 003: 2S -108.076940760 Ry :2PP003: 2P* -96.557426594 Ry :2P 003: 2P -93.875661028 Ry :3S 003: 3S -12.950960603 Ry :3PP003: 3P* -9.080552408 Ry :3P 003: 3P -8.710558807 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446976641 Ry :2S 004: 2S -430.953146908 Ry :2PP004: 2P* -406.071091214 Ry :2P 004: 2P -378.049861257 Ry :3S 004: 3S -90.138023781 Ry :3PP004: 3P* -79.675580443 Ry :3P 004: 3P -74.262116485 Ry :3DD004: 3D* -55.838976172 Ry :3D 004: 3D -54.683680653 Ry :4S 004: 4S -16.850487400 Ry :4PP004: 4P* -13.046990388 Ry :4P 004: 4P -11.909513214 Ry :4DD004: 4D* -5.688237011 Ry :4D 004: 4D -5.495140734 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098147 0.000000 14798.371731 14804.469878 :RTO002: 2 6.094408 0.000000 14798.376010 14804.470418 :RTO003: 3 40.478983 0.000000 34820.806655 34861.285639 :RTO004: 4 272.520954 0.000000 320142.187488 320414.708443 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4442047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0429237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136716 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99774 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3880980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0590035 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8145164 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0117627 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005433 :DIS : CHARGE DISTANCE ( 0.0117627 for atom 2 spin 1) 0.0043957 :BIG check (qbig,qrms,qtot) 0.392D-02 0.452D-02 0.440D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52225 DISTAN 0.236D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.563D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Bounds 0.100D+00 0.200D+00 0.561D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.824 RED 0.999 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.178D-02 :DIRP : |BROYD|= 0.365D-03 |PRATT|= 0.535D-02 ANGLE= 7.2 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.150D-01 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3883484 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0589699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8144954 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94932915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.297 -66.293 0.738 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.738 0.000 -66.293 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.738000000 0.000000000 -66.293000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51265E+00 :EFG001: EFG = 0.94847 *10**21 V / m**2 V20 TOT/SRF= 0.82140 -0.02733 V22 TOT/SRF= -0.36009 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83432 0.00000 0.00000 -0.83432 0.00000 0.00000 0.00000 -0.11415 0.00000 0.00000 -0.11415 0.00000 0.00000 0.00000 0.94847 0.00000 0.00000 0.94847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.75930 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51308E+00 :EFG002: EFG = 0.89687 *10**21 V / m**2 V20 TOT/SRF= 0.77671 -0.02751 V22 TOT/SRF= -0.28292 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73136 0.00000 0.00000 -0.73136 0.00000 0.00000 0.00000 -0.16552 0.00000 0.00000 -0.16552 0.00000 0.00000 0.00000 0.89687 0.00000 0.00000 0.89687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63090 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29329E+00 :EFG003: EFG = 0.43669 *10**21 V / m**2 V20 TOT/SRF= -0.12051 0.00160 V22 TOT/SRF= -0.36675 -0.00617 V22M TOT/SRF= -0.01623 -0.00035 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29718 -0.01623 0.00000 -0.29754 0.00000 0.00000 -0.01623 0.43633 0.00000 0.00000 0.43669 0.00000 0.00000 0.00000 -0.13915 0.00000 0.00000 -0.13915 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0221 0.0000 0.0221 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.36270 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17245E+00 :EFG004: EFG = -8.83015 *10**21 V / m**2 V20 TOT/SRF= 3.82393 0.02135 V22 TOT/SRF= -6.62240 -0.03667 V22M TOT/SRF= 0.00939 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83015 0.00939 0.00000 -8.83015 0.00000 0.00000 0.00939 4.41465 0.00000 0.00000 4.41466 0.00000 0.00000 0.00000 4.41549 0.00000 0.00000 4.41549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.754 -457.753 0.953 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749885E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429616E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429616E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125682E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2125682E-04 :DEN : DENSITY INTEGRALS = -24452.55404841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35494 -0.35494 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60276 -0.60276 :VZERO:v0,v0c,v0x -1.13247 -0.35494 -0.77752 v5,v5c,v5x -1.13247 -0.35494 -0.77752 :VZERY:v0,v0c,v0x -1.41176 -0.60276 -0.80900 v5,v5c,v5x -1.41176 -0.60276 -0.80900 :VZERX:v0,v0c,v0x -0.46370 0.19284 -0.65654 v5,v5c,v5x -0.46370 0.19284 -0.65654 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831879 -3.3823497 -3.3812258 -3.3805928 -3.3774190 :EIG00006: -3.3766838 -3.3754277 -3.3749444 -3.3721621 -3.3715839 :EIG00011: -3.3712874 -3.3707423 -2.0356555 -2.0356028 -2.0354638 :EIG00016: -2.0354382 -2.0354318 -2.0353897 -2.0353322 -2.0353122 :EIG00021: -2.0353082 -2.0353021 -2.0350897 -2.0350871 -2.0345949 :EIG00026: -2.0345788 -2.0345029 -2.0343687 -2.0343327 -2.0342745 :EIG00031: -2.0342023 -2.0341889 -1.4892425 -1.4796880 -0.4321324 :EIG00036: -0.4315700 -0.4265283 -0.3870032 -0.3813505 -0.3813350 :EIG00041: -0.3416607 -0.2416699 -0.2242683 -0.2044103 0.1549051 :EIG00046: 0.1710714 0.1816815 0.2745036 0.2866157 0.2879190 :EIG00051: 0.2948987 0.2985773 0.3262216 0.3385953 0.3545632 :EIG00056: 0.3548105 0.3707973 0.3718545 0.3843461 0.3885754 :EIG00061: 0.4293734 0.4308975 0.4347294 0.4410668 0.4536843 :EIG00066: 0.4556473 0.4732036 0.4734541 0.4924684 0.4935189 :EIG00071: 0.5153876 0.5368783 0.5463410 0.5869934 0.6935063 :EIG00076: 0.6999695 0.7008773 0.7530629 0.7664055 0.8221758 :EIG00081: 0.8274162 0.8535059 0.8789883 0.9332551 0.9334944 :EIG00086: 0.9360920 0.9395650 0.9505057 0.9716828 0.9802057 :EIG00091: 1.0262305 1.0985789 1.0986734 1.1015050 1.1046308 :EIG00096: 1.1232814 1.1325234 1.1528179 1.1538924 1.1554414 :EIG00101: 1.1588606 1.1612543 1.1612754 1.1732752 1.1769344 :EIG00106: 1.1798970 1.1879799 1.2074867 1.2077422 1.2369432 :EIG00111: 1.2595631 1.2720113 1.3119827 1.3768768 1.3768774 :EIG00116: 1.4442582 1.4458768 1.4814438 1.4998605 1.5051192 :EIG00121: 1.5089923 1.5301575 1.5416447 1.5600563 1.5603472 :EIG00126: 1.5629887 1.5998501 1.6131618 1.6336438 1.6392698 :EIG00131: 1.7229194 1.7301400 1.7598413 1.7954194 1.8683516 :EIG00136: 1.8794350 1.9229145 1.9346306 1.9363865 1.9973403 :EIG00141: 1.9974723 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387647 0.417824 2.00000000 :BAN00061: 61 0.400157 0.432928 2.00000000 :BAN00062: 62 0.414935 0.435369 2.00000000 :BAN00063: 63 0.417082 0.449974 2.00000000 :BAN00064: 64 0.418291 0.455330 2.00000000 :BAN00065: 65 0.426053 0.469590 2.00000000 :BAN00066: 66 0.427516 0.473247 2.00000000 :BAN00067: 67 0.437397 0.480470 2.00000000 :BAN00068: 68 0.437998 0.495973 1.93493901 :BAN00069: 69 0.478199 0.569439 0.06310759 :BAN00070: 70 0.483698 0.574284 0.00195780 :BAN00071: 71 0.508295 0.598512 0.00000000 :BAN00072: 72 0.515371 0.604665 0.00000000 :BAN00073: 73 0.536276 0.631984 0.00000000 :BAN00074: 74 0.546499 0.634318 0.00000000 :BAN00075: 75 0.585281 0.693506 0.00000000 Energy to separate low and high energystates: 0.10491 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3266 0.0264 2.1515 2.1557 2.1236 1.1407 1.0617 1.0435 1.1031 0.9776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2511 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02869 0.31002 0.71867 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0479 0.0264 2.1550 2.1504 2.1210 1.4349 1.2804 1.5069 1.3943 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0753 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9725 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69467 -0.73647 1.43115 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814645 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589910.0173 0.0103 0.5298 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3883 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2853 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21181 2.65055 0.39537 -0.18355 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061303 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2065 0.0242 1.6554 1.6433 1.6432 0.0446 0.0413 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2012 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76812 -0.82691 4.36377 4.40435 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.921338615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137246665 Ry :2S 001: 2S -59.076997321 Ry :2PP001: 2P* -50.878308108 Ry :2P 001: 2P -49.963163870 Ry :3S 001: 3S -5.841407460 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137094397 Ry :2S 002: 2S -59.076761721 Ry :2PP002: 2P* -50.878086565 Ry :2P 002: 2P -49.962941067 Ry :3S 002: 3S -5.840961408 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.485 391.485 -0.208 0.000 :1S 003: 1S -858.597269209 Ry :2S 003: 2S -108.076944189 Ry :2PP003: 2P* -96.557430304 Ry :2P 003: 2P -93.875664701 Ry :3S 003: 3S -12.950960623 Ry :3PP003: 3P* -9.080552375 Ry :3P 003: 3P -8.710558698 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446973215 Ry :2S 004: 2S -430.953143560 Ry :2PP004: 2P* -406.071087867 Ry :2P 004: 2P -378.049857911 Ry :3S 004: 3S -90.138020233 Ry :3PP004: 3P* -79.675576904 Ry :3P 004: 3P -74.262112934 Ry :3DD004: 3D* -55.838972661 Ry :3D 004: 3D -54.683677137 Ry :4S 004: 4S -16.850483275 Ry :4PP004: 4P* -13.046986217 Ry :4P 004: 4P -11.909508989 Ry :4DD004: 4D* -5.688232637 Ry :4D 004: 4D -5.495136339 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098160 0.000000 14798.371807 14804.469966 :RTO002: 2 6.094434 0.000000 14798.376064 14804.470498 :RTO003: 3 40.479044 0.000000 34820.806774 34861.285817 :RTO004: 4 272.520951 0.000000 320142.187556 320414.708507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4439617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0430174 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136542 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99775 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3883484 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0589699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8144954 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0116684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005393 :DIS : CHARGE DISTANCE ( 0.0116684 for atom 2 spin 1) 0.0043580 :BIG check (qbig,qrms,qtot) 0.389D-02 0.448D-02 0.436D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52276 DISTAN 0.234D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.557D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.276D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Bounds 0.101D+00 0.200D+00 0.247D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.758 RED 0.991 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.405D-02 :DIRP : |BROYD|= 0.818D-03 |PRATT|= 0.523D-02 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.150D-01 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.3888759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8144541 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94936848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.272 -66.268 0.745 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.745 0.000 -66.268 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.745000000 0.000000000 -66.268000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51266E+00 :EFG001: EFG = 0.95074 *10**21 V / m**2 V20 TOT/SRF= 0.82336 -0.02732 V22 TOT/SRF= -0.35964 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83501 0.00000 0.00000 -0.83501 0.00000 0.00000 0.00000 -0.11572 0.00000 0.00000 -0.11572 0.00000 0.00000 0.00000 0.95074 0.00000 0.00000 0.95074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.75656 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51309E+00 :EFG002: EFG = 0.89748 *10**21 V / m**2 V20 TOT/SRF= 0.77724 -0.02751 V22 TOT/SRF= -0.28384 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73258 0.00000 0.00000 -0.73258 0.00000 0.00000 0.00000 -0.16490 0.00000 0.00000 -0.16490 0.00000 0.00000 0.00000 0.89748 0.00000 0.00000 0.89748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63252 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29331E+00 :EFG003: EFG = 0.43681 *10**21 V / m**2 V20 TOT/SRF= -0.12128 0.00160 V22 TOT/SRF= -0.36643 -0.00617 V22M TOT/SRF= -0.01622 -0.00035 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29641 -0.01622 0.00000 -0.29677 0.00000 0.00000 -0.01622 0.43645 0.00000 0.00000 0.43681 0.00000 0.00000 0.00000 -0.14004 0.00000 0.00000 -0.14004 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0221 0.0000 0.0221 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.35881 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17247E+00 :EFG004: EFG = -8.82975 *10**21 V / m**2 V20 TOT/SRF= 3.82421 0.02135 V22 TOT/SRF= -6.62184 -0.03667 V22M TOT/SRF= 0.00866 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82975 0.00866 0.00000 -8.82975 0.00000 0.00000 0.00866 4.41393 0.00000 0.00000 4.41394 0.00000 0.00000 0.00000 4.41582 0.00000 0.00000 4.41582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.735 -457.734 0.939 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744089E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744089E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749907E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429794E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2126497E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2126497E-04 :DEN : DENSITY INTEGRALS = -24452.55538938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35497 -0.35497 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60278 -0.60278 :VZERO:v0,v0c,v0x -1.13251 -0.35497 -0.77754 v5,v5c,v5x -1.13251 -0.35497 -0.77754 :VZERY:v0,v0c,v0x -1.41178 -0.60278 -0.80901 v5,v5c,v5x -1.41178 -0.60278 -0.80901 :VZERX:v0,v0c,v0x -0.46371 0.19283 -0.65654 v5,v5c,v5x -0.46371 0.19283 -0.65654 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0450 E(BOTTOM)= -2.100 E(TOP)= -1.990 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.170 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3831940 -3.3823619 -3.3812353 -3.3806023 -3.3774248 :EIG00006: -3.3766966 -3.3754374 -3.3749542 -3.3721798 -3.3716018 :EIG00011: -3.3713023 -3.3707572 -2.0356492 -2.0355964 -2.0354576 :EIG00016: -2.0354320 -2.0354255 -2.0353834 -2.0353258 -2.0353061 :EIG00021: -2.0353018 -2.0352957 -2.0350834 -2.0350808 -2.0345885 :EIG00026: -2.0345724 -2.0344966 -2.0343624 -2.0343263 -2.0342682 :EIG00031: -2.0341959 -2.0341825 -1.4892272 -1.4796728 -0.4321154 :EIG00036: -0.4315529 -0.4265116 -0.3869867 -0.3813340 -0.3813184 :EIG00041: -0.3416464 -0.2416552 -0.2242541 -0.2043962 0.1549161 :EIG00046: 0.1710850 0.1816915 0.2745093 0.2866164 0.2879205 :EIG00051: 0.2949152 0.2985899 0.3262195 0.3386027 0.3545700 :EIG00056: 0.3548174 0.3707981 0.3718506 0.3843403 0.3885726 :EIG00061: 0.4293713 0.4309126 0.4347215 0.4410668 0.4536746 :EIG00066: 0.4556384 0.4731976 0.4734575 0.4924674 0.4935182 :EIG00071: 0.5153814 0.5368719 0.5463361 0.5870136 0.6935190 :EIG00076: 0.6999765 0.7008847 0.7530796 0.7664166 0.8221915 :EIG00081: 0.8274300 0.8535152 0.8789970 0.9332716 0.9335109 :EIG00086: 0.9361099 0.9395815 0.9505248 0.9716987 0.9802164 :EIG00091: 1.0262498 1.0985956 1.0986902 1.1015230 1.1046436 :EIG00096: 1.1232969 1.1325403 1.1528345 1.1539061 1.1554578 :EIG00101: 1.1588768 1.1612700 1.1612911 1.1732926 1.1769505 :EIG00106: 1.1799132 1.1879961 1.2075014 1.2077570 1.2369594 :EIG00111: 1.2595808 1.2720258 1.3120002 1.3768923 1.3768929 :EIG00116: 1.4442743 1.4458913 1.4814602 1.4998744 1.5051362 :EIG00121: 1.5090084 1.5301712 1.5416611 1.5600727 1.5603638 :EIG00126: 1.5630001 1.5998643 1.6131786 1.6336558 1.6392835 :EIG00131: 1.7229363 1.7301565 1.7598562 1.7954355 1.8683677 :EIG00136: 1.8794510 1.9229317 1.9346489 1.9364031 1.9973557 :EIG00141: 1.9974878 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387641 0.417821 2.00000000 :BAN00061: 61 0.400154 0.432920 2.00000000 :BAN00062: 62 0.414928 0.435368 2.00000000 :BAN00063: 63 0.417076 0.449967 2.00000000 :BAN00064: 64 0.418283 0.455321 2.00000000 :BAN00065: 65 0.426047 0.469599 2.00000000 :BAN00066: 66 0.427510 0.473245 2.00000000 :BAN00067: 67 0.437392 0.480465 2.00000000 :BAN00068: 68 0.437994 0.495974 1.93494573 :BAN00069: 69 0.478202 0.569447 0.06310097 :BAN00070: 70 0.483700 0.574292 0.00195330 :BAN00071: 71 0.508296 0.598520 0.00000000 :BAN00072: 72 0.515364 0.604674 0.00000000 :BAN00073: 73 0.536271 0.631989 0.00000000 :BAN00074: 74 0.546493 0.634323 0.00000000 :BAN00075: 75 0.585282 0.693519 0.00000000 Energy to separate low and high energystates: 0.10492 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4308 5.3268 0.0264 2.1515 2.1557 2.1236 1.1408 1.0617 1.0435 1.1032 0.9776 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2993 6.0619 -3.3384 0.0755 -0.2830 0.0062 -0.5005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3688 0.2884 5.2513 0.4254 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.02638 0.31276 0.71362 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900226 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0481 0.0264 2.1550 2.1504 2.1210 1.4350 1.2804 1.5069 1.3943 1.4314 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0878 -0.2993 6.0619 -3.3380 0.0754 -0.2830 0.0062 -0.5006 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2544 0.3646 0.2892 6.9727 0.4007 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.69405 -0.73588 1.42993 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814603 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589810.0173 0.0103 0.5298 0.5289 0.5311 2.0047 2.0043 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2601 0.0174 -0.3882 9.9596 -2.0349 0.0004 -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 :EPH003: 0.0760 0.2854 1.5724 0.2897 0.0576 0.3942 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21160 2.65084 0.39529 -0.18369 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061271 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9419 0.2064 0.0242 1.6554 1.6433 1.6432 0.0446 0.0412 0.0472 0.0463 0.0272 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4813 4.7512 -0.3992 0.0053 -0.2766 0.0009 -0.2775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0352 0.2803 0.1907 0.2847 0.2011 0.3437 0.0233 0.3943 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76843 -0.82684 4.36390 4.40453 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.920901020 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137258117 Ry :2S 001: 2S -59.077010905 Ry :2PP001: 2P* -50.878321448 Ry :2P 001: 2P -49.963177231 Ry :3S 001: 3S -5.841418266 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137106656 Ry :2S 002: 2S -59.076775843 Ry :2PP002: 2P* -50.878100445 Ry :2P 002: 2P -49.962954969 Ry :3S 002: 3S -5.840975532 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.477 391.477 -0.209 0.000 :1S 003: 1S -858.597271896 Ry :2S 003: 2S -108.076943970 Ry :2PP003: 2P* -96.557430596 Ry :2P 003: 2P -93.875664928 Ry :3S 003: 3S -12.950955015 Ry :3PP003: 3P* -9.080546689 Ry :3P 003: 3P -8.710552898 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446956451 Ry :2S 004: 2S -430.953127847 Ry :2PP004: 2P* -406.071071961 Ry :2P 004: 2P -378.049842072 Ry :3S 004: 3S -90.138006027 Ry :3PP004: 3P* -79.675562616 Ry :3P 004: 3P -74.262098727 Ry :3DD004: 3D* -55.838958252 Ry :3D 004: 3D -54.683662755 Ry :4S 004: 4S -16.850470581 Ry :4PP004: 4P* -13.046973540 Ry :4P 004: 4P -11.909496351 Ry :4DD004: 4D* -5.688219988 Ry :4D 004: 4D -5.495123693 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098197 0.000000 14798.371900 14804.470097 :RTO002: 2 6.094512 0.000000 14798.376106 14804.470618 :RTO003: 3 40.479118 0.000000 34820.806964 34861.286082 :RTO004: 4 272.520869 0.000000 320142.187316 320414.708186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4434477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0432633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8136111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0589104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99777 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.3888759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8144541 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0595279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0114320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005274 :DIS : CHARGE DISTANCE ( 0.0114320 for atom 2 spin 1) 0.0042776 :BIG check (qbig,qrms,qtot) 0.381D-02 0.439D-02 0.428D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.52398 DISTAN 0.230D-01 % :CHARG: CLM CHARGE TOTAL 4.25541 DISTAN 0.546D-01 % :REDuction and DMIX in Broyd: 1.0913 0.2000 :INFO : Dynamic rescale 0.272D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Bounds 0.103D+00 0.200D+00 0.955D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.722 RED 0.980 PRED 0.004 NEXT 0.105 :INFO : DMIXM and Projections 0.103D+00 0.105D+00 :DIRP : |BROYD|= 0.395D-01 |PRATT|= 0.518D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.531D-01 |PRATT|= 0.150D-01 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4149616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550680 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8123517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.94945552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.261 -66.257 0.730 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.730 0.000 -66.257 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.730000000 0.000000000 -66.257000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51344E+00 :EFG001: EFG = 1.04619 *10**21 V / m**2 V20 TOT/SRF= 0.90602 -0.02679 V22 TOT/SRF= -0.33975 -0.00147 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86285 0.00000 0.00000 -0.86285 0.00000 0.00000 0.00000 -0.18334 0.00000 0.00000 -0.18334 0.00000 0.00000 0.00000 1.04619 0.00000 0.00000 1.04619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64951 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51358E+00 :EFG002: EFG = 0.92018 *10**21 V / m**2 V20 TOT/SRF= 0.79690 -0.02736 V22 TOT/SRF= -0.32767 -0.00125 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78776 0.00000 0.00000 -0.78776 0.00000 0.00000 0.00000 -0.13242 0.00000 0.00000 -0.13242 0.00000 0.00000 0.00000 0.92018 0.00000 0.00000 0.92018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.71218 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.43962 *10**21 V / m**2 V20 TOT/SRF= -0.15859 0.00157 V22 TOT/SRF= -0.34779 -0.00632 V22M TOT/SRF= -0.01383 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25623 -0.01383 0.00000 -0.25650 0.00000 0.00000 -0.01383 0.43935 0.00000 0.00000 0.43962 0.00000 0.00000 0.00000 -0.18312 0.00000 0.00000 -0.18312 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0199 0.0000 0.0199 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.16692 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17353E+00 :EFG004: EFG = -8.81198 *10**21 V / m**2 V20 TOT/SRF= 3.83842 0.02141 V22 TOT/SRF= -6.59582 -0.03665 V22M TOT/SRF= -0.02455 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81193 -0.02455 0.00000 -8.81198 0.00000 0.00000 -0.02455 4.37971 0.00000 0.00000 4.37975 0.00000 0.00000 0.00000 4.43223 0.00000 0.00000 4.43223 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0019 0.0000 0.0019 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.911 -456.911 0.399 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2760413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2760413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751043E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751043E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438267E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2165552E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2165552E-04 :DEN : DENSITY INTEGRALS = -24452.61773107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35659 -0.35659 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60360 -0.60360 :VZERO:v0,v0c,v0x -1.13469 -0.35659 -0.77810 v5,v5c,v5x -1.13469 -0.35659 -0.77810 :VZERY:v0,v0c,v0x -1.41313 -0.60360 -0.80953 v5,v5c,v5x -1.41313 -0.60360 -0.80953 :VZERX:v0,v0c,v0x -0.46407 0.19272 -0.65679 v5,v5c,v5x -0.46407 0.19272 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835648 -3.3829234 -3.3817109 -3.3810786 -3.3777814 :EIG00006: -3.3772820 -3.3759196 -3.3754368 -3.3730122 -3.3724373 :EIG00011: -3.3720005 -3.3714536 -2.0353715 -2.0353137 -2.0351799 :EIG00016: -2.0351543 -2.0351479 -2.0351006 -2.0350365 -2.0350300 :EIG00021: -2.0350193 -2.0350131 -2.0348008 -2.0347981 -2.0343021 :EIG00026: -2.0342878 -2.0342142 -2.0340795 -2.0340410 -2.0339868 :EIG00031: -2.0339129 -2.0338978 -1.4884532 -1.4789038 -0.4312585 :EIG00036: -0.4306893 -0.4256731 -0.3861525 -0.3805011 -0.3804786 :EIG00041: -0.3409682 -0.2409602 -0.2235908 -0.2037258 0.1554428 :EIG00046: 0.1717376 0.1821658 0.2747694 0.2866464 0.2879898 :EIG00051: 0.2957089 0.2991994 0.3260937 0.3389462 0.3548882 :EIG00056: 0.3551437 0.3708439 0.3716620 0.3840666 0.3884359 :EIG00061: 0.4292871 0.4316294 0.4343544 0.4410523 0.4532084 :EIG00066: 0.4552174 0.4728874 0.4736139 0.4924232 0.4934884 :EIG00071: 0.5150552 0.5365598 0.5460926 0.5880268 0.6941228 :EIG00076: 0.7003133 0.7012446 0.7538976 0.7669714 0.8229713 :EIG00081: 0.8281151 0.8539804 0.8794151 0.9340872 0.9343291 :EIG00086: 0.9369884 0.9403929 0.9514820 0.9724921 0.9807387 :EIG00091: 1.0272092 1.0994315 1.0995274 1.1024317 1.1052761 :EIG00096: 1.1240725 1.1333860 1.1536660 1.1545920 1.1562800 :EIG00101: 1.1596908 1.1620501 1.1620724 1.1741578 1.1777601 :EIG00106: 1.1807251 1.1888051 1.2082127 1.2084729 1.2377604 :EIG00111: 1.2604430 1.2727249 1.3128561 1.3776450 1.3776462 :EIG00116: 1.4450598 1.4465931 1.4822556 1.5005543 1.5059676 :EIG00121: 1.5097849 1.5308404 1.5424537 1.5608780 1.5611807 :EIG00126: 1.5635443 1.6005491 1.6140047 1.6342268 1.6399384 :EIG00131: 1.7237687 1.7309702 1.7605879 1.7962120 1.8691570 :EIG00136: 1.8802276 1.9237646 1.9355283 1.9372205 1.9981092 :EIG00141: 1.9982478 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387361 0.417666 2.00000000 :BAN00061: 61 0.400040 0.432531 2.00000000 :BAN00062: 62 0.414593 0.435364 2.00000000 :BAN00063: 63 0.416777 0.449633 2.00000000 :BAN00064: 64 0.418028 0.454902 2.00000000 :BAN00065: 65 0.425739 0.469901 2.00000000 :BAN00066: 66 0.427192 0.472982 2.00000000 :BAN00067: 67 0.437153 0.480192 2.00000000 :BAN00068: 68 0.437802 0.496048 1.93525639 :BAN00069: 69 0.478324 0.569850 0.06298434 :BAN00070: 70 0.483767 0.574728 0.00175927 :BAN00071: 71 0.508342 0.598909 0.00000000 :BAN00072: 72 0.515039 0.605097 0.00000000 :BAN00073: 73 0.536002 0.632226 0.00000000 :BAN00074: 74 0.546208 0.634559 0.00000000 :BAN00075: 75 0.585347 0.694123 0.00000000 Energy to separate low and high energystates: 0.10544 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48444 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4304 5.3367 0.0264 2.1514 2.1556 2.1235 1.1442 1.0617 1.0432 1.1067 0.9809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3389 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3685 0.2887 5.2610 0.4252 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.92408 0.43403 0.49006 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0564 0.0264 2.1549 2.1504 2.1209 1.4372 1.2817 1.5079 1.3963 1.4333 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3386 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3643 0.2895 6.9809 0.4004 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66406 -0.71296 1.37702 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812634 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.587910.0171 0.0103 0.5292 0.5283 0.5305 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2594 0.0175 -0.3872 9.9597 -2.0346 0.0004 -1.5526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5705 0.2900 0.0575 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20322 2.66314 0.39196 -0.18875 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059720 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2051 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4805 4.7514 -0.3984 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2850 0.1998 0.3436 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78247 -0.82301 4.36946 4.41301 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.900654101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137811676 Ry :2S 001: 2S -59.077670366 Ry :2PP001: 2P* -50.878968633 Ry :2P 001: 2P -49.963825446 Ry :3S 001: 3S -5.841952140 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137670614 Ry :2S 002: 2S -59.077434810 Ry :2PP002: 2P* -50.878746752 Ry :2P 002: 2P -49.963602455 Ry :3S 002: 3S -5.841653141 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.063 391.063 -0.343 0.000 :1S 003: 1S -858.597380140 Ry :2S 003: 2S -108.076922404 Ry :2PP003: 2P* -96.557431369 Ry :2P 003: 2P -93.875662824 Ry :3S 003: 3S -12.950707752 Ry :3PP003: 3P* -9.080295681 Ry :3P 003: 3P -8.710296917 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446211897 Ry :2S 004: 2S -430.952421971 Ry :2PP004: 2P* -406.070359401 Ry :2P 004: 2P -378.049131871 Ry :3S 004: 3S -90.137347260 Ry :3PP004: 3P* -79.674901236 Ry :3P 004: 3P -74.261439880 Ry :3DD004: 3D* -55.838293387 Ry :3D 004: 3D -54.682998721 Ry :4S 004: 4S -16.849852479 Ry :4PP004: 4P* -13.046354997 Ry :4P 004: 4P -11.908877961 Ry :4DD004: 4D* -5.687597719 Ry :4D 004: 4D -5.494501019 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100076 0.000000 14798.376237 14804.476313 :RTO002: 2 6.098346 0.000000 14798.377763 14804.476108 :RTO003: 3 40.483645 0.000000 34820.815191 34861.298836 :RTO004: 4 272.517156 0.000000 320142.180454 320414.697610 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4182129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0549913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115908 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573359 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99893 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4149616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550680 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8123517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005704 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008394 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001871 :DIS : CHARGE DISTANCE ( 0.0008394 for atom 3 spin 1) 0.0005818 :BIG check (qbig,qrms,qtot) 0.280D-03 0.446D-03 0.582D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58765 DISTAN 0.269D-02 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.466D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.267D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.667 RED 0.090 PRED 0.105 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.491D-03 |PRATT|= 0.576D-03 ANGLE= 6.6 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.130D-02 ANGLE= 5.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4153284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122822 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95374746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.848 -65.848 0.056 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.056 0.000 -65.848 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.056000000 0.000000000 -65.848000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51343E+00 :EFG001: EFG = 1.03880 *10**21 V / m**2 V20 TOT/SRF= 0.89962 -0.02684 V22 TOT/SRF= -0.34241 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86181 0.00000 0.00000 -0.86181 0.00000 0.00000 0.00000 -0.17699 0.00000 0.00000 -0.17699 0.00000 0.00000 0.00000 1.03880 0.00000 0.00000 1.03880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65924 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.91404 *10**21 V / m**2 V20 TOT/SRF= 0.79158 -0.02740 V22 TOT/SRF= -0.32638 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78340 0.00000 0.00000 -0.78340 0.00000 0.00000 0.00000 -0.13064 0.00000 0.00000 -0.13064 0.00000 0.00000 0.00000 0.91404 0.00000 0.00000 0.91404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.71415 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29429E+00 :EFG003: EFG = 0.43542 *10**21 V / m**2 V20 TOT/SRF= -0.15715 0.00156 V22 TOT/SRF= -0.34447 -0.00630 V22M TOT/SRF= -0.01220 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25374 -0.01220 0.00000 -0.25395 0.00000 0.00000 -0.01220 0.43520 0.00000 0.00000 0.43542 0.00000 0.00000 0.00000 -0.18146 0.00000 0.00000 -0.18146 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0177 0.0000 0.0177 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.16649 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17357E+00 :EFG004: EFG = -8.81420 *10**21 V / m**2 V20 TOT/SRF= 3.83906 0.02141 V22 TOT/SRF= -6.59768 -0.03666 V22M TOT/SRF= -0.02133 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81416 -0.02133 0.00000 -8.81420 0.00000 0.00000 -0.02133 4.38120 0.00000 0.00000 4.38124 0.00000 0.00000 0.00000 4.43296 0.00000 0.00000 4.43296 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0016 0.0000 0.0016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.106 -457.106 0.303 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759359E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759359E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438089E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164442E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164442E-04 :DEN : DENSITY INTEGRALS = -24452.61873882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35663 -0.35663 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60362 -0.60362 :VZERO:v0,v0c,v0x -1.13473 -0.35663 -0.77810 v5,v5c,v5x -1.13473 -0.35663 -0.77810 :VZERY:v0,v0c,v0x -1.41315 -0.60362 -0.80953 v5,v5c,v5x -1.41315 -0.60362 -0.80953 :VZERX:v0,v0c,v0x -0.46406 0.19273 -0.65679 v5,v5c,v5x -0.46406 0.19273 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835767 -3.3829368 -3.3817119 -3.3810796 -3.3777930 :EIG00006: -3.3772955 -3.3759202 -3.3754374 -3.3729749 -3.3723995 :EIG00011: -3.3719913 -3.3714448 -2.0353825 -2.0353248 -2.0351909 :EIG00016: -2.0351654 -2.0351589 -2.0351104 -2.0350465 -2.0350411 :EIG00021: -2.0350304 -2.0350243 -2.0348107 -2.0348080 -2.0343121 :EIG00026: -2.0342979 -2.0342245 -2.0340898 -2.0340520 -2.0339981 :EIG00031: -2.0339242 -2.0339089 -1.4884279 -1.4788786 -0.4312333 :EIG00036: -0.4306637 -0.4256512 -0.3861259 -0.3804757 -0.3804530 :EIG00041: -0.3409793 -0.2409717 -0.2236038 -0.2037335 0.1554366 :EIG00046: 0.1717368 0.1821594 0.2747595 0.2866445 0.2879938 :EIG00051: 0.2957080 0.2991987 0.3260801 0.3389385 0.3548845 :EIG00056: 0.3551408 0.3708501 0.3716624 0.3840753 0.3884373 :EIG00061: 0.4292998 0.4316215 0.4343670 0.4410453 0.4532118 :EIG00066: 0.4552293 0.4728749 0.4736089 0.4924260 0.4934958 :EIG00071: 0.5150430 0.5365628 0.5460858 0.5880504 0.6941180 :EIG00076: 0.7003148 0.7012498 0.7539016 0.7669851 0.8229877 :EIG00081: 0.8281257 0.8539894 0.8794131 0.9340996 0.9343431 :EIG00086: 0.9369997 0.9404050 0.9515053 0.9725060 0.9807427 :EIG00091: 1.0272301 1.0994513 1.0995474 1.1024581 1.1052865 :EIG00096: 1.1240907 1.1334065 1.1536873 1.1546076 1.1563015 :EIG00101: 1.1597113 1.1620671 1.1620895 1.1741773 1.1777820 :EIG00106: 1.1807480 1.1888258 1.2082120 1.2084742 1.2377760 :EIG00111: 1.2604508 1.2727254 1.3128651 1.3776505 1.3776516 :EIG00116: 1.4450641 1.4465950 1.4822563 1.5005577 1.5059755 :EIG00121: 1.5097822 1.5308436 1.5424567 1.5608894 1.5611932 :EIG00126: 1.5635417 1.6005514 1.6140175 1.6342239 1.6399313 :EIG00131: 1.7237785 1.7309825 1.7605982 1.7962110 1.8691648 :EIG00136: 1.8802314 1.9237709 1.9355320 1.9372293 1.9981166 :EIG00141: 1.9982559 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387369 0.417680 2.00000000 :BAN00061: 61 0.400040 0.432541 2.00000000 :BAN00062: 62 0.414591 0.435373 2.00000000 :BAN00063: 63 0.416775 0.449640 2.00000000 :BAN00064: 64 0.418023 0.454913 2.00000000 :BAN00065: 65 0.425745 0.469898 2.00000000 :BAN00066: 66 0.427200 0.472969 2.00000000 :BAN00067: 67 0.437161 0.480190 2.00000000 :BAN00068: 68 0.437806 0.496051 1.93520698 :BAN00069: 69 0.478320 0.569862 0.06302368 :BAN00070: 70 0.483765 0.574738 0.00175934 :BAN00071: 71 0.508343 0.598915 0.00000000 :BAN00072: 72 0.515026 0.605103 0.00000000 :BAN00073: 73 0.535998 0.632226 0.00000000 :BAN00074: 74 0.546208 0.634559 0.00000000 :BAN00075: 75 0.585349 0.694118 0.00000000 Energy to separate low and high energystates: 0.10544 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48444 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4304 5.3364 0.0264 2.1514 2.1556 2.1235 1.1441 1.0617 1.0433 1.1065 0.9808 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3389 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3685 0.2887 5.2608 0.4252 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.92769 0.42413 0.50356 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908806 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0566 0.0264 2.1550 2.1504 2.1209 1.4372 1.2818 1.5080 1.3963 1.4333 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3386 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3643 0.2895 6.9811 0.4004 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66515 -0.71684 1.38199 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812694 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588010.0171 0.0103 0.5292 0.5283 0.5305 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3872 9.9597 -2.0346 0.0004 -1.5526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2856 1.5705 0.2900 0.0575 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20361 2.66390 0.39228 -0.18868 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059686 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2051 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4805 4.7514 -0.3983 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2850 0.1998 0.3436 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78194 -0.82339 4.36894 4.41300 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.900749931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137767165 Ry :2S 001: 2S -59.077632936 Ry :2PP001: 2P* -50.878929923 Ry :2P 001: 2P -49.963786849 Ry :3S 001: 3S -5.841937175 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137650561 Ry :2S 002: 2S -59.077424497 Ry :2PP002: 2P* -50.878734832 Ry :2P 002: 2P -49.963590667 Ry :3S 002: 3S -5.841659628 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.117 391.117 -0.252 0.000 :1S 003: 1S -858.597351187 Ry :2S 003: 2S -108.076902440 Ry :2PP003: 2P* -96.557409414 Ry :2P 003: 2P -93.875641130 Ry :3S 003: 3S -12.950717991 Ry :3PP003: 3P* -9.080305962 Ry :3P 003: 3P -8.710307707 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446243672 Ry :2S 004: 2S -430.952446650 Ry :2PP004: 2P* -406.070385604 Ry :2P 004: 2P -378.049157554 Ry :3S 004: 3S -90.137357416 Ry :3PP004: 3P* -79.674912153 Ry :3P 004: 3P -74.261450007 Ry :3DD004: 3D* -55.838305634 Ry :3D 004: 3D -54.683010702 Ry :4S 004: 4S -16.849844363 Ry :4PP004: 4P* -13.046346204 Ry :4P 004: 4P -11.908868235 Ry :4DD004: 4D* -5.687586128 Ry :4D 004: 4D -5.494489131 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100113 0.000000 14798.375747 14804.475860 :RTO002: 2 6.098443 0.000000 14798.377384 14804.475827 :RTO003: 3 40.484265 0.000000 34820.814333 34861.298598 :RTO004: 4 272.516987 0.000000 320142.183098 320414.700085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4180560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116456 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99906 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4153284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122822 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007044 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001547 :DIS : CHARGE DISTANCE ( 0.0007044 for atom 3 spin 1) 0.0004979 :BIG check (qbig,qrms,qtot) 0.235D-03 0.381D-03 0.498D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58800 DISTAN 0.241D-02 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.261D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Bounds 0.116D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 2.607 RED 0.865 PRED 0.998 NEXT 0.927 :INFO : DMIXM and Projections 0.108D+00 0.927D+00 :DIRP : |BROYD|= 0.777D-03 |PRATT|= 0.544D-03 ANGLE= 15.4 DEGREES :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.120D-02 ANGLE= 12.3 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4158802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553280 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121685 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574106 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95374734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.989 -65.989 0.051 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.051 0.000 -65.989 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.051000000 0.000000000 -65.989000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51340E+00 :EFG001: EFG = 1.02624 *10**21 V / m**2 V20 TOT/SRF= 0.88875 -0.02693 V22 TOT/SRF= -0.34689 -0.00152 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86001 0.00000 0.00000 -0.86001 0.00000 0.00000 0.00000 -0.16623 0.00000 0.00000 -0.16623 0.00000 0.00000 0.00000 1.02624 0.00000 0.00000 1.02624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67604 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51358E+00 :EFG002: EFG = 0.90332 *10**21 V / m**2 V20 TOT/SRF= 0.78230 -0.02745 V22 TOT/SRF= -0.32336 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77503 0.00000 0.00000 -0.77503 0.00000 0.00000 0.00000 -0.12830 0.00000 0.00000 -0.12830 0.00000 0.00000 0.00000 0.90332 0.00000 0.00000 0.90332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.71594 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29427E+00 :EFG003: EFG = 0.42731 *10**21 V / m**2 V20 TOT/SRF= -0.15418 0.00153 V22 TOT/SRF= -0.33818 -0.00627 V22M TOT/SRF= -0.00886 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24917 -0.00886 0.00000 -0.24928 0.00000 0.00000 -0.00886 0.42720 0.00000 0.00000 0.42731 0.00000 0.00000 0.00000 -0.17803 0.00000 0.00000 -0.17803 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0131 0.0000 0.0131 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.8 :ETA003: ASYMM. ETA = 0.16675 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17361E+00 :EFG004: EFG = -8.81851 *10**21 V / m**2 V20 TOT/SRF= 3.84023 0.02142 V22 TOT/SRF= -6.60133 -0.03668 V22M TOT/SRF= -0.01500 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81849 -0.01500 0.00000 -8.81851 0.00000 0.00000 -0.01500 4.38418 0.00000 0.00000 4.38419 0.00000 0.00000 0.00000 4.43432 0.00000 0.00000 4.43432 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0011 0.0000 0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00568 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.239 -457.239 0.444 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751804E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437726E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2162114E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2162114E-04 :DEN : DENSITY INTEGRALS = -24452.61971539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35669 -0.35669 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60364 -0.60364 :VZERO:v0,v0c,v0x -1.13479 -0.35669 -0.77811 v5,v5c,v5x -1.13479 -0.35669 -0.77811 :VZERY:v0,v0c,v0x -1.41318 -0.60364 -0.80954 v5,v5c,v5x -1.41318 -0.60364 -0.80954 :VZERX:v0,v0c,v0x -0.46406 0.19274 -0.65680 v5,v5c,v5x -0.46406 0.19274 -0.65680 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836142 -3.3829307 -3.3817070 -3.3810747 -3.3778362 :EIG00006: -3.3772835 -3.3759157 -3.3754329 -3.3729684 -3.3723941 :EIG00011: -3.3719040 -3.3713563 -2.0353997 -2.0353423 -2.0352081 :EIG00016: -2.0351826 -2.0351761 -2.0351255 -2.0350621 -2.0350581 :EIG00021: -2.0350479 -2.0350418 -2.0348258 -2.0348231 -2.0343274 :EIG00026: -2.0343134 -2.0342404 -2.0341056 -2.0340692 -2.0340160 :EIG00031: -2.0339418 -2.0339263 -1.4883943 -1.4788450 -0.4311999 :EIG00036: -0.4306297 -0.4256205 -0.3860882 -0.3804422 -0.3804188 :EIG00041: -0.3409976 -0.2409915 -0.2236257 -0.2037474 0.1554275 :EIG00046: 0.1717338 0.1821509 0.2747452 0.2866450 0.2880045 :EIG00051: 0.2957030 0.2991975 0.3260624 0.3389274 0.3548806 :EIG00056: 0.3551381 0.3708654 0.3716678 0.3840948 0.3884450 :EIG00061: 0.4293245 0.4316068 0.4343944 0.4410373 0.4532234 :EIG00066: 0.4552559 0.4728594 0.4736028 0.4924354 0.4935125 :EIG00071: 0.5150279 0.5365732 0.5460796 0.5880828 0.6941085 :EIG00076: 0.7003174 0.7012588 0.7539066 0.7670070 0.8230110 :EIG00081: 0.8281412 0.8540049 0.8794117 0.9341165 0.9343628 :EIG00086: 0.9370137 0.9404206 0.9515359 0.9725254 0.9807499 :EIG00091: 1.0272570 1.0994754 1.0995718 1.1024939 1.1053033 :EIG00096: 1.1241130 1.1334313 1.1537124 1.1546274 1.1563271 :EIG00101: 1.1597367 1.1620878 1.1621102 1.1742039 1.1778087 :EIG00106: 1.1807758 1.1888506 1.2082094 1.2084751 1.2377943 :EIG00111: 1.2604591 1.2727243 1.3128753 1.3776557 1.3776567 :EIG00116: 1.4450675 1.4465972 1.4822557 1.5005625 1.5059851 :EIG00121: 1.5097764 1.5308474 1.5424592 1.5609032 1.5612087 :EIG00126: 1.5635383 1.6005545 1.6140335 1.6342199 1.6399215 :EIG00131: 1.7237922 1.7309988 1.7606136 1.7962089 1.8691771 :EIG00136: 1.8802371 1.9237769 1.9355358 1.9372413 1.9981283 :EIG00141: 1.9982688 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387389 0.417694 2.00000000 :BAN00061: 61 0.400044 0.432565 2.00000000 :BAN00062: 62 0.414653 0.435392 2.00000000 :BAN00063: 63 0.416777 0.449658 2.00000000 :BAN00064: 64 0.418004 0.454940 2.00000000 :BAN00065: 65 0.425762 0.469895 2.00000000 :BAN00066: 66 0.427220 0.472955 2.00000000 :BAN00067: 67 0.437179 0.480194 2.00000000 :BAN00068: 68 0.437833 0.496060 1.93514471 :BAN00069: 69 0.478315 0.569873 0.06309299 :BAN00070: 70 0.483764 0.574753 0.00176231 :BAN00071: 71 0.508350 0.598923 0.00000000 :BAN00072: 72 0.515011 0.605113 0.00000000 :BAN00073: 73 0.535996 0.632229 0.00000000 :BAN00074: 74 0.546214 0.634560 0.00000000 :BAN00075: 75 0.585354 0.694108 0.00000000 Energy to separate low and high energystates: 0.10543 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.198650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4305 5.3379 0.0264 2.1514 2.1556 2.1235 1.1442 1.0620 1.0440 1.1065 0.9812 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3389 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3685 0.2887 5.2623 0.4252 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93455 0.40610 0.52845 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.907415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0553 0.0264 2.1549 2.1504 2.1209 1.4369 1.2816 1.5078 1.3959 1.4331 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3386 0.0755 -0.2823 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3643 0.2895 6.9797 0.4004 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66485 -0.72697 1.39182 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588010.0171 0.0103 0.5292 0.5283 0.5305 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2856 1.5706 0.2900 0.0575 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20545 2.65909 0.39190 -0.18645 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059618 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2050 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3983 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2850 0.1997 0.3436 0.0232 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78280 -0.82188 4.36887 4.41393 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.900670705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137807234 Ry :2S 001: 2S -59.077678827 Ry :2PP001: 2P* -50.878974946 Ry :2P 001: 2P -49.963831940 Ry :3S 001: 3S -5.841987602 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137496692 Ry :2S 002: 2S -59.077290574 Ry :2PP002: 2P* -50.878597299 Ry :2P 002: 2P -49.963453440 Ry :3S 002: 3S -5.841582088 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.088 391.088 -0.251 0.000 :1S 003: 1S -858.597295983 Ry :2S 003: 2S -108.076863683 Ry :2PP003: 2P* -96.557367044 Ry :2P 003: 2P -93.875599232 Ry :3S 003: 3S -12.950733614 Ry :3PP003: 3P* -9.080321680 Ry :3P 003: 3P -8.710324346 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446316293 Ry :2S 004: 2S -430.952506245 Ry :2PP004: 2P* -406.070447984 Ry :2P 004: 2P -378.049218983 Ry :3S 004: 3S -90.137390428 Ry :3PP004: 3P* -79.674946564 Ry :3P 004: 3P -74.261482961 Ry :3DD004: 3D* -55.838342484 Ry :3D 004: 3D -54.683047061 Ry :4S 004: 4S -16.849843370 Ry :4PP004: 4P* -13.046343936 Ry :4P 004: 4P -11.908864218 Ry :4DD004: 4D* -5.687578593 Ry :4D 004: 4D -5.494481041 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100320 0.000000 14798.375678 14804.475998 :RTO002: 2 6.098313 0.000000 14798.376090 14804.474404 :RTO003: 3 40.485229 0.000000 34820.812781 34861.298010 :RTO004: 4 272.517023 0.000000 320142.187994 320414.705017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4178096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0536506 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8117380 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4158802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0553280 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121685 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574106 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009641 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012425 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004772 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001287 :DIS : CHARGE DISTANCE ( 0.0012425 for atom 2 spin 1) 0.0006580 :BIG check (qbig,qrms,qtot) 0.414D-03 0.543D-03 0.658D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58841 DISTAN 0.224D-02 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.667D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.263D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Bounds 0.698D-01 0.200D+00 0.474D+00 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 2.634 RED 1.545 PRED 0.927 NEXT 0.211 :INFO : DMIXM and Projections 0.698D-01 0.211D+00 :DIRP : |BROYD|= 0.217D-02 |PRATT|= 0.330D-03 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.431D-02 |PRATT|= 0.120D-02 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4174666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551747 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119174 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95370942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.151 -66.151 0.193 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.193 0.000 -66.151 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.193000000 0.000000000 -66.151000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51342E+00 :EFG001: EFG = 1.00713 *10**21 V / m**2 V20 TOT/SRF= 0.87220 -0.02707 V22 TOT/SRF= -0.35419 -0.00156 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85775 0.00000 0.00000 -0.85775 0.00000 0.00000 0.00000 -0.14937 0.00000 0.00000 -0.14937 0.00000 0.00000 0.00000 1.00713 0.00000 0.00000 1.00713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.70337 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51357E+00 :EFG002: EFG = 0.88564 *10**21 V / m**2 V20 TOT/SRF= 0.76698 -0.02753 V22 TOT/SRF= -0.31941 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76222 0.00000 0.00000 -0.76222 0.00000 0.00000 0.00000 -0.12341 0.00000 0.00000 -0.12341 0.00000 0.00000 0.00000 0.88564 0.00000 0.00000 0.88564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.72130 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29426E+00 :EFG003: EFG = 0.41365 *10**21 V / m**2 V20 TOT/SRF= -0.14999 0.00149 V22 TOT/SRF= -0.32704 -0.00621 V22M TOT/SRF= -0.00349 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24044 -0.00349 0.00000 -0.24046 0.00000 0.00000 -0.00349 0.41363 0.00000 0.00000 0.41365 0.00000 0.00000 0.00000 -0.17320 0.00000 0.00000 -0.17320 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.16260 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17372E+00 :EFG004: EFG = -8.82548 *10**21 V / m**2 V20 TOT/SRF= 3.84263 0.02143 V22 TOT/SRF= -6.60694 -0.03670 V22M TOT/SRF= -0.00500 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82548 -0.00500 0.00000 -8.82548 0.00000 0.00000 -0.00500 4.38839 0.00000 0.00000 4.38839 0.00000 0.00000 0.00000 4.43709 0.00000 0.00000 4.43709 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.447 -457.447 0.080 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437365E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159260E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159260E-04 :DEN : DENSITY INTEGRALS = -24452.62548856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35682 -0.35682 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60371 -0.60371 :VZERO:v0,v0c,v0x -1.13494 -0.35682 -0.77813 v5,v5c,v5x -1.13494 -0.35682 -0.77813 :VZERY:v0,v0c,v0x -1.41328 -0.60371 -0.80957 v5,v5c,v5x -1.41328 -0.60371 -0.80957 :VZERX:v0,v0c,v0x -0.46405 0.19276 -0.65681 v5,v5c,v5x -0.46405 0.19276 -0.65681 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836210 -3.3829623 -3.3816915 -3.3810591 -3.3778396 :EIG00006: -3.3773181 -3.3758997 -3.3754169 -3.3728298 -3.3722537 :EIG00011: -3.3718819 -3.3713359 -2.0354210 -2.0353641 -2.0352294 :EIG00016: -2.0352038 -2.0351974 -2.0351432 -2.0350815 -2.0350780 :EIG00021: -2.0350696 -2.0350635 -2.0348434 -2.0348407 -2.0343452 :EIG00026: -2.0343316 -2.0342595 -2.0341244 -2.0340903 -2.0340383 :EIG00031: -2.0339638 -2.0339476 -1.4883196 -1.4787703 -0.4311233 :EIG00036: -0.4305517 -0.4255486 -0.3860049 -0.3803660 -0.3803413 :EIG00041: -0.3410098 -0.2410064 -0.2236445 -0.2037530 0.1554297 :EIG00046: 0.1717484 0.1821536 0.2747362 0.2866571 0.2880347 :EIG00051: 0.2957163 0.2992142 0.3260436 0.3389239 0.3548888 :EIG00056: 0.3551487 0.3709034 0.3716862 0.3841360 0.3884670 :EIG00061: 0.4293754 0.4316021 0.4344456 0.4410363 0.4532491 :EIG00066: 0.4553075 0.4728424 0.4736067 0.4924605 0.4935520 :EIG00071: 0.5150118 0.5365987 0.5460778 0.5881623 0.6941113 :EIG00076: 0.7003369 0.7012897 0.7539365 0.7670628 0.8230715 :EIG00081: 0.8281871 0.8540481 0.8794270 0.9341663 0.9344175 :EIG00086: 0.9370592 0.9404692 0.9516107 0.9725788 0.9807803 :EIG00091: 1.0273259 1.0995366 1.0996336 1.1025759 1.1053501 :EIG00096: 1.1241701 1.1334935 1.1537746 1.1546789 1.1563899 :EIG00101: 1.1597991 1.1621419 1.1621644 1.1742703 1.1778729 :EIG00106: 1.1808418 1.1889119 1.2082248 1.2084965 1.2378452 :EIG00111: 1.2604965 1.2727417 1.3129147 1.3776849 1.3776856 :EIG00116: 1.4450939 1.4466206 1.4822763 1.5005904 1.5060238 :EIG00121: 1.5097879 1.5308734 1.5424842 1.5609487 1.5612577 :EIG00126: 1.5635518 1.6005797 1.6140828 1.6342312 1.6399246 :EIG00131: 1.7238372 1.7310493 1.7606605 1.7962275 1.8692194 :EIG00136: 1.8802686 1.9238101 1.9355655 1.9372845 1.9981695 :EIG00141: 1.9983123 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387430 0.417752 2.00000000 :BAN00061: 61 0.400061 0.432611 2.00000000 :BAN00062: 62 0.414644 0.435436 2.00000000 :BAN00063: 63 0.416788 0.449695 2.00000000 :BAN00064: 64 0.418017 0.454991 2.00000000 :BAN00065: 65 0.425796 0.469903 2.00000000 :BAN00066: 66 0.427258 0.472937 2.00000000 :BAN00067: 67 0.437216 0.480207 2.00000000 :BAN00068: 68 0.437855 0.496087 1.93503108 :BAN00069: 69 0.478322 0.569924 0.06320920 :BAN00070: 70 0.483776 0.574796 0.00175972 :BAN00071: 71 0.508372 0.598955 0.00000000 :BAN00072: 72 0.514995 0.605146 0.00000000 :BAN00073: 73 0.536002 0.632248 0.00000000 :BAN00074: 74 0.546231 0.634575 0.00000000 :BAN00075: 75 0.585376 0.694111 0.00000000 Energy to separate low and high energystates: 0.10543 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48448 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4305 5.3366 0.0264 2.1514 2.1556 2.1235 1.1437 1.0621 1.0441 1.1060 0.9807 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3389 0.0756 -0.2823 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3685 0.2887 5.2610 0.4253 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.94362 0.37864 0.56498 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0563 0.0264 2.1550 2.1504 2.1209 1.4370 1.2820 1.5081 1.3959 1.4333 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3386 0.0756 -0.2823 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3644 0.2895 6.9808 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.66842 -0.73692 1.40534 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812948 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588210.0171 0.0103 0.5293 0.5283 0.5306 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2856 1.5707 0.2900 0.0575 0.3940 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20645 2.66302 0.39325 -0.18680 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059553 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2050 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1904 0.2850 0.1997 0.3436 0.0232 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78110 -0.82355 4.36737 4.41373 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899051983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137622611 Ry :2S 001: 2S -59.077518277 Ry :2PP001: 2P* -50.878810026 Ry :2P 001: 2P -49.963667408 Ry :3S 001: 3S -5.841904419 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137447300 Ry :2S 002: 2S -59.077271157 Ry :2PP002: 2P* -50.878572998 Ry :2P 002: 2P -49.963429538 Ry :3S 002: 3S -5.841608874 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.034 391.034 0.065 0.000 :1S 003: 1S -858.597201963 Ry :2S 003: 2S -108.076794663 Ry :2PP003: 2P* -96.557292367 Ry :2P 003: 2P -93.875525295 Ry :3S 003: 3S -12.950752930 Ry :3PP003: 3P* -9.080341075 Ry :3P 003: 3P -8.710345216 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446419567 Ry :2S 004: 2S -430.952588705 Ry :2PP004: 2P* -406.070534935 Ry :2P 004: 2P -378.049304402 Ry :3S 004: 3S -90.137429601 Ry :3PP004: 3P* -79.674988010 Ry :3P 004: 3P -74.261522036 Ry :3DD004: 3D* -55.838387923 Ry :3D 004: 3D -54.683091701 Ry :4S 004: 4S -16.849826868 Ry :4PP004: 4P* -13.046325303 Ry :4P 004: 4P -11.908842680 Ry :4DD004: 4D* -5.687551105 Ry :4D 004: 4D -5.494452617 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100327 0.000000 14798.374009 14804.474336 :RTO002: 2 6.098644 0.000000 14798.375085 14804.473729 :RTO003: 3 40.487133 0.000000 34820.810303 34861.297435 :RTO004: 4 272.517399 0.000000 320142.195994 320414.713393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4173640 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119029 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99904 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4174666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551747 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119174 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0573551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000801 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001599 :DIS : CHARGE DISTANCE ( 0.0001599 for atom 4 spin 1) 0.0001029 :BIG check (qbig,qrms,qtot) 0.533D-04 0.758D-04 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59117 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.974D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.245D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Bounds 0.140D+00 0.200D+00 0.146D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 2.449 RED 0.185 PRED 0.211 NEXT 0.687 :INFO : DMIXM and Projections 0.140D+00 0.687D+00 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.287D-03 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.444D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4180833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551098 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118670 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95371140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.413 -66.413 0.145 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.145 0.000 -66.413 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.145000000 0.000000000 -66.413000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51347E+00 :EFG001: EFG = 1.01334 *10**21 V / m**2 V20 TOT/SRF= 0.87758 -0.02702 V22 TOT/SRF= -0.35257 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85924 0.00000 0.00000 -0.85924 0.00000 0.00000 0.00000 -0.15410 0.00000 0.00000 -0.15410 0.00000 0.00000 0.00000 1.01334 0.00000 0.00000 1.01334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.69586 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51362E+00 :EFG002: EFG = 0.88746 *10**21 V / m**2 V20 TOT/SRF= 0.76856 -0.02748 V22 TOT/SRF= -0.31799 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76172 0.00000 0.00000 -0.76172 0.00000 0.00000 0.00000 -0.12574 0.00000 0.00000 -0.12574 0.00000 0.00000 0.00000 0.88746 0.00000 0.00000 0.88746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.71663 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29430E+00 :EFG003: EFG = 0.41089 *10**21 V / m**2 V20 TOT/SRF= -0.14945 0.00149 V22 TOT/SRF= -0.32459 -0.00621 V22M TOT/SRF= -0.00219 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23831 -0.00219 0.00000 -0.23831 0.00000 0.00000 -0.00219 0.41088 0.00000 0.00000 0.41089 0.00000 0.00000 0.00000 -0.17257 0.00000 0.00000 -0.17257 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0034 0.0000 0.0034 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.15999 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17371E+00 :EFG004: EFG = -8.82664 *10**21 V / m**2 V20 TOT/SRF= 3.84355 0.02144 V22 TOT/SRF= -6.60756 -0.03673 V22M TOT/SRF= -0.00343 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82664 -0.00343 0.00000 -8.82664 0.00000 0.00000 -0.00343 4.38848 0.00000 0.00000 4.38849 0.00000 0.00000 0.00000 4.43815 0.00000 0.00000 4.43815 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00563 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.666 -456.666 0.128 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753023E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437585E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159508E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159508E-04 :DEN : DENSITY INTEGRALS = -24452.62980838 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35681 -0.35681 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60373 -0.60373 :VZERO:v0,v0c,v0x -1.13496 -0.35681 -0.77815 v5,v5c,v5x -1.13496 -0.35681 -0.77815 :VZERY:v0,v0c,v0x -1.41332 -0.60373 -0.80958 v5,v5c,v5x -1.41332 -0.60373 -0.80958 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835821 -3.3829234 -3.3816556 -3.3810233 -3.3778008 :EIG00006: -3.3772792 -3.3758639 -3.3753811 -3.3728119 -3.3722359 :EIG00011: -3.3718556 -3.3713095 -2.0353953 -2.0353386 -2.0352037 :EIG00016: -2.0351782 -2.0351717 -2.0351174 -2.0350559 -2.0350524 :EIG00021: -2.0350442 -2.0350380 -2.0348177 -2.0348150 -2.0343194 :EIG00026: -2.0343058 -2.0342337 -2.0340986 -2.0340648 -2.0340129 :EIG00031: -2.0339383 -2.0339221 -1.4883339 -1.4787849 -0.4311347 :EIG00036: -0.4305627 -0.4255488 -0.3860106 -0.3803790 -0.3803537 :EIG00041: -0.3409737 -0.2409739 -0.2236096 -0.2037242 0.1554658 :EIG00046: 0.1717742 0.1821918 0.2747739 0.2866901 0.2880675 :EIG00051: 0.2957391 0.2992437 0.3260867 0.3389586 0.3549230 :EIG00056: 0.3551829 0.3709385 0.3717189 0.3841650 0.3885012 :EIG00061: 0.4293972 0.4316325 0.4344718 0.4410731 0.4532804 :EIG00066: 0.4553383 0.4728836 0.4736407 0.4924919 0.4935830 :EIG00071: 0.5150524 0.5366303 0.5461143 0.5881646 0.6941389 :EIG00076: 0.7003613 0.7013139 0.7539627 0.7670827 0.8230823 :EIG00081: 0.8282047 0.8540732 0.8794634 0.9341806 0.9344312 :EIG00086: 0.9370705 0.9404819 0.9516060 0.9725913 0.9808091 :EIG00091: 1.0273240 1.0995273 1.0996240 1.1025670 1.1053724 :EIG00096: 1.1241630 1.1334821 1.1537587 1.1546775 1.1563742 :EIG00101: 1.1597892 1.1621365 1.1621590 1.1742728 1.1778573 :EIG00106: 1.1808236 1.1888987 1.2082512 1.2085225 1.2378425 :EIG00111: 1.2605131 1.2727652 1.3129277 1.3777004 1.3777010 :EIG00116: 1.4451114 1.4466479 1.4823035 1.5006172 1.5060432 :EIG00121: 1.5098183 1.5308978 1.5425069 1.5609598 1.5612686 :EIG00126: 1.5635874 1.6006078 1.6140927 1.6342649 1.6399659 :EIG00131: 1.7238571 1.7310648 1.7606825 1.7962609 1.8692467 :EIG00136: 1.8802984 1.9238279 1.9355918 1.9373069 1.9981972 :EIG00141: 1.9983400 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387459 0.417776 2.00000000 :BAN00061: 61 0.400091 0.432639 2.00000000 :BAN00062: 62 0.414677 0.435459 2.00000000 :BAN00063: 63 0.416823 0.449727 2.00000000 :BAN00064: 64 0.418055 0.455022 2.00000000 :BAN00065: 65 0.425826 0.469936 2.00000000 :BAN00066: 66 0.427287 0.472979 2.00000000 :BAN00067: 67 0.437244 0.480242 2.00000000 :BAN00068: 68 0.437884 0.496118 1.93508442 :BAN00069: 69 0.478355 0.569942 0.06316344 :BAN00070: 70 0.483808 0.574814 0.00175214 :BAN00071: 71 0.508403 0.598976 0.00000000 :BAN00072: 72 0.515036 0.605166 0.00000000 :BAN00073: 73 0.536036 0.632276 0.00000000 :BAN00074: 74 0.546265 0.634604 0.00000000 :BAN00075: 75 0.585406 0.694139 0.00000000 Energy to separate low and high energystates: 0.10547 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4304 5.3366 0.0264 2.1514 2.1556 2.1235 1.1438 1.0621 1.0440 1.1060 0.9807 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3685 0.2887 5.2610 0.4253 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.94120 0.38237 0.55883 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0562 0.0264 2.1550 2.1504 2.1209 1.4370 1.2819 1.5081 1.3959 1.4332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3644 0.2896 6.9807 0.4004 0.0202 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.66792 -0.73514 1.40306 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588210.0171 0.0103 0.5293 0.5283 0.5306 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5707 0.2900 0.0575 0.3940 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20671 2.66273 0.39344 -0.18673 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059620 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2050 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2805 0.1904 0.2850 0.1997 0.3436 0.0232 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78175 -0.82342 4.36791 4.41384 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.895559358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137599612 Ry :2S 001: 2S -59.077493356 Ry :2PP001: 2P* -50.878785388 Ry :2P 001: 2P -49.963642743 Ry :3S 001: 3S -5.841875140 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137414739 Ry :2S 002: 2S -59.077237431 Ry :2PP002: 2P* -50.878539351 Ry :2P 002: 2P -49.963395878 Ry :3S 002: 3S -5.841574577 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.586 390.586 0.054 0.000 :1S 003: 1S -858.597182672 Ry :2S 003: 2S -108.076772690 Ry :2PP003: 2P* -96.557270840 Ry :2P 003: 2P -93.875503712 Ry :3S 003: 3S -12.950727777 Ry :3PP003: 3P* -9.080315892 Ry :3P 003: 3P -8.710319973 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446441126 Ry :2S 004: 2S -430.952611699 Ry :2PP004: 2P* -406.070557628 Ry :2P 004: 2P -378.049327195 Ry :3S 004: 3S -90.137454415 Ry :3PP004: 3P* -79.675012746 Ry :3P 004: 3P -74.261546824 Ry :3DD004: 3D* -55.838412544 Ry :3D 004: 3D -54.683116347 Ry :4S 004: 4S -16.849851294 Ry :4PP004: 4P* -13.046349603 Ry :4P 004: 4P -11.908866859 Ry :4DD004: 4D* -5.687574810 Ry :4D 004: 4D -5.494476261 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100203 0.000000 14798.374150 14804.474352 :RTO002: 2 6.098524 0.000000 14798.375141 14804.473665 :RTO003: 3 40.487012 0.000000 34820.810424 34861.297435 :RTO004: 4 272.519143 0.000000 320142.195913 320414.715056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4175681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0549537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8119012 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99902 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4180833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551098 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118670 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000519 :DIS : CHARGE DISTANCE ( 0.0001469 for atom 2 spin 1) 0.0000764 :BIG check (qbig,qrms,qtot) 0.490D-04 0.599D-04 0.764D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59292 DISTAN 0.529D-03 % :CHARG: CLM CHARGE TOTAL 4.25538 DISTAN 0.871D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.240D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Bounds 0.184D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 2.400 RED 0.760 PRED 0.687 NEXT 0.590 :INFO : DMIXM and Projections 0.169D+00 0.590D+00 :DIRP : |BROYD|= 0.769D-03 |PRATT|= 0.173D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.406D-03 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4185430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547761 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550493 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118385 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95367575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.080 -66.080 0.182 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.182 0.000 -66.080 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.182000000 0.000000000 -66.080000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.01921 *10**21 V / m**2 V20 TOT/SRF= 0.88266 -0.02699 V22 TOT/SRF= -0.35080 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86040 0.00000 0.00000 -0.86040 0.00000 0.00000 0.00000 -0.15881 0.00000 0.00000 -0.15881 0.00000 0.00000 0.00000 1.01921 0.00000 0.00000 1.01921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68837 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88951 *10**21 V / m**2 V20 TOT/SRF= 0.77034 -0.02746 V22 TOT/SRF= -0.31655 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76130 0.00000 0.00000 -0.76130 0.00000 0.00000 0.00000 -0.12821 0.00000 0.00000 -0.12821 0.00000 0.00000 0.00000 0.88951 0.00000 0.00000 0.88951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.71173 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29433E+00 :EFG003: EFG = 0.40873 *10**21 V / m**2 V20 TOT/SRF= -0.14890 0.00149 V22 TOT/SRF= -0.32277 -0.00622 V22M TOT/SRF= -0.00115 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23680 -0.00115 0.00000 -0.23680 0.00000 0.00000 -0.00115 0.40873 0.00000 0.00000 0.40873 0.00000 0.00000 0.00000 -0.17193 0.00000 0.00000 -0.17193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0018 0.0000 0.0018 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.15871 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17372E+00 :EFG004: EFG = -8.82770 *10**21 V / m**2 V20 TOT/SRF= 3.84433 0.02145 V22 TOT/SRF= -6.60818 -0.03673 V22M TOT/SRF= -0.00210 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82770 -0.00210 0.00000 -8.82770 0.00000 0.00000 -0.00210 4.38865 0.00000 0.00000 4.38866 0.00000 0.00000 0.00000 4.43904 0.00000 0.00000 4.43904 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.329 -456.329 0.176 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753302E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753302E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437750E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159662E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2159662E-04 :DEN : DENSITY INTEGRALS = -24452.63282305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35681 -0.35681 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13497 -0.35681 -0.77816 v5,v5c,v5x -1.13497 -0.35681 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46407 0.19276 -0.65682 v5,v5c,v5x -0.46407 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835706 -3.3829131 -3.3816491 -3.3810167 -3.3777892 :EIG00006: -3.3772691 -3.3758575 -3.3753747 -3.3728198 -3.3722440 :EIG00011: -3.3718589 -3.3713127 -2.0353726 -2.0353161 -2.0351810 :EIG00016: -2.0351555 -2.0351490 -2.0350949 -2.0350333 -2.0350300 :EIG00021: -2.0350217 -2.0350155 -2.0347951 -2.0347925 -2.0342967 :EIG00026: -2.0342831 -2.0342110 -2.0340759 -2.0340423 -2.0339903 :EIG00031: -2.0339158 -2.0338996 -1.4883353 -1.4787864 -0.4311342 :EIG00036: -0.4305620 -0.4255431 -0.3860082 -0.3803794 -0.3803538 :EIG00041: -0.3409479 -0.2409490 -0.2235837 -0.2037019 0.1554878 :EIG00046: 0.1717925 0.1822139 0.2747935 0.2867042 0.2880804 :EIG00051: 0.2957580 0.2992631 0.3261035 0.3389782 0.3549416 :EIG00056: 0.3552014 0.3709509 0.3717290 0.3841706 0.3885125 :EIG00061: 0.4294019 0.4316553 0.4344748 0.4410878 0.4532862 :EIG00066: 0.4553423 0.4728975 0.4736565 0.4925029 0.4935930 :EIG00071: 0.5150652 0.5366372 0.5461262 0.5881726 0.6941584 :EIG00076: 0.7003752 0.7013270 0.7539823 0.7670939 0.8230923 :EIG00081: 0.8282176 0.8540869 0.8794826 0.9341934 0.9344434 :EIG00086: 0.9370831 0.9404939 0.9516104 0.9726030 0.9808258 :EIG00091: 1.0273306 1.0995298 1.0996263 1.1025686 1.1053868 :EIG00096: 1.1241661 1.1334838 1.1537584 1.1546824 1.1563738 :EIG00101: 1.1597917 1.1621408 1.1621632 1.1742800 1.1778570 :EIG00106: 1.1808220 1.1888996 1.2082706 1.2085414 1.2378485 :EIG00111: 1.2605285 1.2727835 1.3129413 1.3777147 1.3777153 :EIG00116: 1.4451277 1.4466671 1.4823238 1.5006355 1.5060593 :EIG00121: 1.5098403 1.5309154 1.5425255 1.5609716 1.5612800 :EIG00126: 1.5636083 1.6006272 1.6141041 1.6342865 1.6399917 :EIG00131: 1.7238732 1.7310780 1.7606979 1.7962834 1.8692654 :EIG00136: 1.8803187 1.9238442 1.9356125 1.9373235 1.9982155 :EIG00141: 1.9983582 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387464 0.417781 2.00000000 :BAN00061: 61 0.400102 0.432642 2.00000000 :BAN00062: 62 0.414684 0.435467 2.00000000 :BAN00063: 63 0.416834 0.449734 2.00000000 :BAN00064: 64 0.418068 0.455026 2.00000000 :BAN00065: 65 0.425832 0.469950 2.00000000 :BAN00066: 66 0.427292 0.472992 2.00000000 :BAN00067: 67 0.437250 0.480252 2.00000000 :BAN00068: 68 0.437891 0.496129 1.93511425 :BAN00069: 69 0.478370 0.569951 0.06313881 :BAN00070: 70 0.483821 0.574824 0.00174694 :BAN00071: 71 0.508415 0.598988 0.00000000 :BAN00072: 72 0.515048 0.605178 0.00000000 :BAN00073: 73 0.536047 0.632289 0.00000000 :BAN00074: 74 0.546273 0.634618 0.00000000 :BAN00075: 75 0.585418 0.694158 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48452 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4304 5.3367 0.0264 2.1514 2.1556 2.1235 1.1438 1.0621 1.0439 1.1061 0.9808 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3685 0.2887 5.2611 0.4253 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93889 0.38664 0.55225 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0563 0.0264 2.1550 2.1504 2.1209 1.4371 1.2819 1.5081 1.3960 1.4333 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3643 0.2896 6.9808 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.66728 -0.73301 1.40029 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588210.0171 0.0103 0.5293 0.5283 0.5306 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5707 0.2901 0.0575 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20655 2.66275 0.39341 -0.18686 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2050 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2806 0.1904 0.2850 0.1997 0.3436 0.0232 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78225 -0.82327 4.36829 4.41396 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.893674705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137614300 Ry :2S 001: 2S -59.077502680 Ry :2PP001: 2P* -50.878795549 Ry :2P 001: 2P -49.963652827 Ry :3S 001: 3S -5.841872539 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137429051 Ry :2S 002: 2S -59.077246008 Ry :2PP002: 2P* -50.878548774 Ry :2P 002: 2P -49.963405221 Ry :3S 002: 3S -5.841571148 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.391 390.391 0.041 0.000 :1S 003: 1S -858.597169144 Ry :2S 003: 2S -108.076756111 Ry :2PP003: 2P* -96.557254833 Ry :2P 003: 2P -93.875487633 Ry :3S 003: 3S -12.950705456 Ry :3PP003: 3P* -9.080293566 Ry :3P 003: 3P -8.710297554 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446430770 Ry :2S 004: 2S -430.952604428 Ry :2PP004: 2P* -406.070549700 Ry :2P 004: 2P -378.049319489 Ry :3S 004: 3S -90.137452392 Ry :3PP004: 3P* -79.675010464 Ry :3P 004: 3P -74.261544787 Ry :3DD004: 3D* -55.838409836 Ry :3D 004: 3D -54.683113727 Ry :4S 004: 4S -16.849853861 Ry :4PP004: 4P* -13.046352279 Ry :4P 004: 4P -11.908869718 Ry :4DD004: 4D* -5.687577901 Ry :4D 004: 4D -5.494479397 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100175 0.000000 14798.374461 14804.474636 :RTO002: 2 6.098498 0.000000 14798.375454 14804.473952 :RTO003: 3 40.486820 0.000000 34820.810604 34861.297424 :RTO004: 4 272.519760 0.000000 320142.195122 320414.714883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4173799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99902 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4185430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547761 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550493 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118385 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000664 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000317 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000292 :DIS : CHARGE DISTANCE ( 0.0000664 for atom 2 spin 1) 0.0000438 :BIG check (qbig,qrms,qtot) 0.221D-04 0.330D-04 0.438D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59422 DISTAN 0.255D-03 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.466D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.237D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Bounds 0.322D+00 0.200D+00 0.252D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.369 RED 0.526 PRED 0.590 NEXT 0.397 :INFO : DMIXM and Projections 0.200D+00 0.397D+00 :DIRP : |BROYD|= 0.362D-03 |PRATT|= 0.970D-04 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.827D-03 |PRATT|= 0.251D-03 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4184450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118488 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95371666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.938 -65.938 0.217 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.217 0.000 -65.938 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.217000000 0.000000000 -65.938000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02342 *10**21 V / m**2 V20 TOT/SRF= 0.88631 -0.02699 V22 TOT/SRF= -0.34930 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86101 0.00000 0.00000 -0.86101 0.00000 0.00000 0.00000 -0.16241 0.00000 0.00000 -0.16241 0.00000 0.00000 0.00000 1.02342 0.00000 0.00000 1.02342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68262 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88925 *10**21 V / m**2 V20 TOT/SRF= 0.77011 -0.02745 V22 TOT/SRF= -0.31114 -0.00129 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75577 0.00000 0.00000 -0.75577 0.00000 0.00000 0.00000 -0.13348 0.00000 0.00000 -0.13348 0.00000 0.00000 0.00000 0.88925 0.00000 0.00000 0.88925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69978 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29433E+00 :EFG003: EFG = 0.40248 *10**21 V / m**2 V20 TOT/SRF= -0.14535 0.00150 V22 TOT/SRF= -0.31856 -0.00621 V22M TOT/SRF= 0.00155 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23464 0.00155 0.00000 -0.23464 0.00000 0.00000 0.00155 0.40247 0.00000 0.00000 0.40248 0.00000 0.00000 0.00000 -0.16783 0.00000 0.00000 -0.16783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.16600 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17371E+00 :EFG004: EFG = -8.83183 *10**21 V / m**2 V20 TOT/SRF= 3.84550 0.02145 V22 TOT/SRF= -6.61163 -0.03674 V22M TOT/SRF= 0.00365 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83183 0.00365 0.00000 -8.83183 0.00000 0.00000 0.00365 4.39143 0.00000 0.00000 4.39143 0.00000 0.00000 0.00000 4.44041 0.00000 0.00000 4.44041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.389 -456.389 0.199 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753931E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753931E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437544E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437544E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157554E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157554E-04 :DEN : DENSITY INTEGRALS = -24452.63427677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35680 -0.35680 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35680 -0.77816 v5,v5c,v5x -1.13496 -0.35680 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835723 -3.3829148 -3.3816537 -3.3810214 -3.3777909 :EIG00006: -3.3772709 -3.3758621 -3.3753793 -3.3728156 -3.3722395 :EIG00011: -3.3718683 -3.3713224 -2.0353569 -2.0353011 -2.0351653 :EIG00016: -2.0351398 -2.0351333 -2.0350794 -2.0350183 -2.0350145 :EIG00021: -2.0350067 -2.0350005 -2.0347796 -2.0347770 -2.0342812 :EIG00026: -2.0342675 -2.0341952 -2.0340601 -2.0340273 -2.0339751 :EIG00031: -2.0339007 -2.0338846 -1.4883361 -1.4787872 -0.4311362 :EIG00036: -0.4305637 -0.4255442 -0.3860097 -0.3803813 -0.3803553 :EIG00041: -0.3409453 -0.2409456 -0.2235801 -0.2036988 0.1554884 :EIG00046: 0.1717925 0.1822140 0.2747931 0.2867052 0.2880799 :EIG00051: 0.2957582 0.2992635 0.3261012 0.3389792 0.3549426 :EIG00056: 0.3552023 0.3709487 0.3717278 0.3841681 0.3885117 :EIG00061: 0.4294001 0.4316566 0.4344730 0.4410862 0.4532857 :EIG00066: 0.4553398 0.4728959 0.4736555 0.4925021 0.4935912 :EIG00071: 0.5150619 0.5366339 0.5461247 0.5881700 0.6941595 :EIG00076: 0.7003760 0.7013268 0.7539821 0.7670913 0.8230901 :EIG00081: 0.8282164 0.8540860 0.8794812 0.9341920 0.9344413 :EIG00086: 0.9370818 0.9404924 0.9516076 0.9726022 0.9808248 :EIG00091: 1.0273293 1.0995294 1.0996255 1.1025659 1.1053860 :EIG00096: 1.1241661 1.1334836 1.1537587 1.1546829 1.1563737 :EIG00101: 1.1597928 1.1621413 1.1621636 1.1742780 1.1778575 :EIG00106: 1.1808226 1.1889005 1.2082710 1.2085412 1.2378494 :EIG00111: 1.2605277 1.2727848 1.3129402 1.3777148 1.3777153 :EIG00116: 1.4451289 1.4466671 1.4823234 1.5006351 1.5060587 :EIG00121: 1.5098403 1.5309161 1.5425263 1.5609709 1.5612787 :EIG00126: 1.5636074 1.6006276 1.6141041 1.6342881 1.6399916 :EIG00131: 1.7238724 1.7310763 1.7606968 1.7962826 1.8692640 :EIG00136: 1.8803179 1.9238447 1.9356125 1.9373216 1.9982136 :EIG00141: 1.9983561 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387462 0.417780 2.00000000 :BAN00061: 61 0.400102 0.432641 2.00000000 :BAN00062: 62 0.414676 0.435465 2.00000000 :BAN00063: 63 0.416833 0.449732 2.00000000 :BAN00064: 64 0.418065 0.455024 2.00000000 :BAN00065: 65 0.425830 0.469950 2.00000000 :BAN00066: 66 0.427291 0.472991 2.00000000 :BAN00067: 67 0.437249 0.480250 2.00000000 :BAN00068: 68 0.437888 0.496128 1.93510973 :BAN00069: 69 0.478369 0.569951 0.06314245 :BAN00070: 70 0.483820 0.574823 0.00174783 :BAN00071: 71 0.508414 0.598987 0.00000000 :BAN00072: 72 0.515045 0.605177 0.00000000 :BAN00073: 73 0.536045 0.632289 0.00000000 :BAN00074: 74 0.546270 0.634618 0.00000000 :BAN00075: 75 0.585417 0.694159 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4304 5.3366 0.0264 2.1514 2.1556 2.1235 1.1438 1.0621 1.0439 1.1061 0.9808 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3685 0.2887 5.2610 0.4253 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.94019 0.38584 0.55435 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0564 0.0264 2.1550 2.1504 2.1209 1.4371 1.2819 1.5081 1.3960 1.4333 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3643 0.2896 6.9809 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.66751 -0.73158 1.39909 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588110.0171 0.0103 0.5293 0.5283 0.5306 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5707 0.2901 0.0575 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20634 2.66311 0.39341 -0.18707 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2050 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2806 0.1904 0.2850 0.1997 0.3436 0.0232 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78212 -0.82331 4.36829 4.41383 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.893157262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137642974 Ry :2S 001: 2S -59.077516906 Ry :2PP001: 2P* -50.878811803 Ry :2P 001: 2P -49.963668898 Ry :3S 001: 3S -5.841871534 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137475219 Ry :2S 002: 2S -59.077278805 Ry :2PP002: 2P* -50.878583471 Ry :2P 002: 2P -49.963439730 Ry :3S 002: 3S -5.841578751 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.382 390.382 0.092 0.000 :1S 003: 1S -858.597145098 Ry :2S 003: 2S -108.076733835 Ry :2PP003: 2P* -96.557232216 Ry :2P 003: 2P -93.875465062 Ry :3S 003: 3S -12.950689134 Ry :3PP003: 3P* -9.080277376 Ry :3P 003: 3P -8.710281509 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446417273 Ry :2S 004: 2S -430.952593337 Ry :2PP004: 2P* -406.070538029 Ry :2P 004: 2P -378.049308007 Ry :3S 004: 3S -90.137445501 Ry :3PP004: 3P* -79.675003390 Ry :3P 004: 3P -74.261537867 Ry :3DD004: 3D* -55.838402452 Ry :3D 004: 3D -54.683106406 Ry :4S 004: 4S -16.849849805 Ry :4PP004: 4P* -13.046348349 Ry :4P 004: 4P -11.908865970 Ry :4DD004: 4D* -5.687574539 Ry :4D 004: 4D -5.494476098 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100182 0.000000 14798.374833 14804.475015 :RTO002: 2 6.098482 0.000000 14798.376020 14804.474502 :RTO003: 3 40.486614 0.000000 34820.810402 34861.297015 :RTO004: 4 272.519565 0.000000 320142.194515 320414.714080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4174129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118371 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99907 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4184450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118488 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000703 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0000703 for atom 2 spin 1) 0.0000251 :BIG check (qbig,qrms,qtot) 0.234D-04 0.239D-04 0.251D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59426 DISTAN 0.840D-04 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.318D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.241D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Bounds 0.312D+00 0.200D+00 0.326D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.407 RED 0.642 PRED 0.397 NEXT 0.307 :INFO : DMIXM and Projections 0.200D+00 0.307D+00 :DIRP : |BROYD|= 0.857D-04 |PRATT|= 0.324D-04 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.179D-03 |PRATT|= 0.162D-03 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4184187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95372232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.008 -66.007 0.291 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.291 0.000 -66.007 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.291000000 0.000000000 -66.007000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02483 *10**21 V / m**2 V20 TOT/SRF= 0.88753 -0.02699 V22 TOT/SRF= -0.34904 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86145 0.00000 0.00000 -0.86145 0.00000 0.00000 0.00000 -0.16338 0.00000 0.00000 -0.16338 0.00000 0.00000 0.00000 1.02483 0.00000 0.00000 1.02483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68116 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88883 *10**21 V / m**2 V20 TOT/SRF= 0.76975 -0.02745 V22 TOT/SRF= -0.31021 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75463 0.00000 0.00000 -0.75463 0.00000 0.00000 0.00000 -0.13420 0.00000 0.00000 -0.13420 0.00000 0.00000 0.00000 0.88883 0.00000 0.00000 0.88883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69802 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29432E+00 :EFG003: EFG = 0.40118 *10**21 V / m**2 V20 TOT/SRF= -0.14461 0.00150 V22 TOT/SRF= -0.31769 -0.00621 V22M TOT/SRF= 0.00213 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23420 0.00213 0.00000 -0.23421 0.00000 0.00000 0.00213 0.40117 0.00000 0.00000 0.40118 0.00000 0.00000 0.00000 -0.16698 0.00000 0.00000 -0.16698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0033 0.0000 -0.0033 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16758 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17371E+00 :EFG004: EFG = -8.83269 *10**21 V / m**2 V20 TOT/SRF= 3.84571 0.02145 V22 TOT/SRF= -6.61237 -0.03674 V22M TOT/SRF= 0.00489 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83268 0.00489 0.00000 -8.83269 0.00000 0.00000 0.00489 4.39205 0.00000 0.00000 4.39205 0.00000 0.00000 0.00000 4.44064 0.00000 0.00000 4.44064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.414 -456.414 0.181 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751182E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754054E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437476E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437476E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157069E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157069E-04 :DEN : DENSITY INTEGRALS = -24452.63374988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35680 -0.35680 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35680 -0.77816 v5,v5c,v5x -1.13496 -0.35680 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835719 -3.3829138 -3.3816530 -3.3810206 -3.3777906 :EIG00006: -3.3772698 -3.3758614 -3.3753786 -3.3728158 -3.3722397 :EIG00011: -3.3718670 -3.3713210 -2.0353608 -2.0353051 -2.0351692 :EIG00016: -2.0351436 -2.0351372 -2.0350833 -2.0350223 -2.0350184 :EIG00021: -2.0350107 -2.0350045 -2.0347836 -2.0347809 -2.0342851 :EIG00026: -2.0342714 -2.0341991 -2.0340640 -2.0340313 -2.0339791 :EIG00031: -2.0339046 -2.0338886 -1.4883355 -1.4787865 -0.4311359 :EIG00036: -0.4305633 -0.4255442 -0.3860094 -0.3803809 -0.3803549 :EIG00041: -0.3409472 -0.2409475 -0.2235820 -0.2037003 0.1554871 :EIG00046: 0.1717914 0.1822128 0.2747925 0.2867047 0.2880793 :EIG00051: 0.2957570 0.2992623 0.3261011 0.3389784 0.3549415 :EIG00056: 0.3552013 0.3709482 0.3717277 0.3841681 0.3885115 :EIG00061: 0.4294000 0.4316551 0.4344730 0.4410863 0.4532860 :EIG00066: 0.4553401 0.4728965 0.4736553 0.4925018 0.4935909 :EIG00071: 0.5150623 0.5366340 0.5461248 0.5881697 0.6941583 :EIG00076: 0.7003752 0.7013259 0.7539807 0.7670907 0.8230895 :EIG00081: 0.8282159 0.8540852 0.8794803 0.9341915 0.9344408 :EIG00086: 0.9370810 0.9404918 0.9516075 0.9726016 0.9808238 :EIG00091: 1.0273292 1.0995297 1.0996257 1.1025661 1.1053849 :EIG00096: 1.1241664 1.1334839 1.1537592 1.1546832 1.1563742 :EIG00101: 1.1597933 1.1621415 1.1621638 1.1742777 1.1778581 :EIG00106: 1.1808234 1.1889010 1.2082697 1.2085399 1.2378495 :EIG00111: 1.2605267 1.2727836 1.3129394 1.3777142 1.3777147 :EIG00116: 1.4451278 1.4466659 1.4823220 1.5006337 1.5060580 :EIG00121: 1.5098389 1.5309149 1.5425251 1.5609705 1.5612782 :EIG00126: 1.5636062 1.6006263 1.6141038 1.6342868 1.6399900 :EIG00131: 1.7238714 1.7310755 1.7606958 1.7962813 1.8692626 :EIG00136: 1.8803168 1.9238439 1.9356111 1.9373207 1.9982125 :EIG00141: 1.9983549 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387462 0.417780 2.00000000 :BAN00061: 61 0.400102 0.432641 2.00000000 :BAN00062: 62 0.414677 0.435465 2.00000000 :BAN00063: 63 0.416833 0.449732 2.00000000 :BAN00064: 64 0.418065 0.455024 2.00000000 :BAN00065: 65 0.425830 0.469949 2.00000000 :BAN00066: 66 0.427291 0.472991 2.00000000 :BAN00067: 67 0.437249 0.480250 2.00000000 :BAN00068: 68 0.437888 0.496128 1.93511024 :BAN00069: 69 0.478369 0.569951 0.06314169 :BAN00070: 70 0.483820 0.574823 0.00174807 :BAN00071: 71 0.508414 0.598986 0.00000000 :BAN00072: 72 0.515046 0.605176 0.00000000 :BAN00073: 73 0.536045 0.632289 0.00000000 :BAN00074: 74 0.546270 0.634617 0.00000000 :BAN00075: 75 0.585417 0.694158 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197333 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4304 5.3366 0.0264 2.1514 2.1556 2.1235 1.1438 1.0621 1.0439 1.1060 0.9808 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3685 0.2887 5.2610 0.4253 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.94020 0.38587 0.55433 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0564 0.0264 2.1550 2.1504 2.1209 1.4371 1.2819 1.5081 1.3960 1.4333 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3643 0.2896 6.9808 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.66748 -0.73160 1.39908 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588110.0171 0.0103 0.5293 0.5283 0.5306 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5707 0.2901 0.0575 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20638 2.66304 0.39343 -0.18704 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2050 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2806 0.1904 0.2850 0.1997 0.3436 0.0232 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78210 -0.82327 4.36830 4.41380 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.893329479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137646719 Ry :2S 001: 2S -59.077519180 Ry :2PP001: 2P* -50.878814289 Ry :2P 001: 2P -49.963671364 Ry :3S 001: 3S -5.841871853 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137473436 Ry :2S 002: 2S -59.077276795 Ry :2PP002: 2P* -50.878581446 Ry :2P 002: 2P -49.963437703 Ry :3S 002: 3S -5.841576931 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.386 390.386 0.115 0.000 :1S 003: 1S -858.597152701 Ry :2S 003: 2S -108.076740530 Ry :2PP003: 2P* -96.557239092 Ry :2P 003: 2P -93.875471914 Ry :3S 003: 3S -12.950693227 Ry :3PP003: 3P* -9.080281451 Ry :3P 003: 3P -8.710285531 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446416590 Ry :2S 004: 2S -430.952592679 Ry :2PP004: 2P* -406.070537349 Ry :2P 004: 2P -378.049307333 Ry :3S 004: 3S -90.137444908 Ry :3PP004: 3P* -79.675002800 Ry :3P 004: 3P -74.261537268 Ry :3DD004: 3D* -55.838401865 Ry :3D 004: 3D -54.683105818 Ry :4S 004: 4S -16.849848904 Ry :4PP004: 4P* -13.046347441 Ry :4P 004: 4P -11.908865054 Ry :4DD004: 4D* -5.687573613 Ry :4D 004: 4D -5.494475170 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100180 0.000000 14798.374875 14804.475054 :RTO002: 2 6.098481 0.000000 14798.376010 14804.474491 :RTO003: 3 40.486646 0.000000 34820.810484 34861.297130 :RTO004: 4 272.519500 0.000000 320142.194531 320414.714031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4174363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551037 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118430 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99906 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4184187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572472 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000079 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000351 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000351 for atom 2 spin 1) 0.0000122 :BIG check (qbig,qrms,qtot) 0.117D-04 0.119D-04 0.122D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59424 DISTAN 0.380D-04 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.162D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.245D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Bounds 0.396D+00 0.200D+00 0.678D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.455 RED 0.505 PRED 0.307 NEXT 0.148 :INFO : DMIXM and Projections 0.200D+00 0.148D+00 :DIRP : |BROYD|= 0.506D-04 |PRATT|= 0.150D-04 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.818D-04 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4184084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118475 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95371676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.029 -66.028 0.296 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.296 0.000 -66.028 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.296000000 0.000000000 -66.028000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02597 *10**21 V / m**2 V20 TOT/SRF= 0.88851 -0.02699 V22 TOT/SRF= -0.34889 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86188 0.00000 0.00000 -0.86188 0.00000 0.00000 0.00000 -0.16409 0.00000 0.00000 -0.16409 0.00000 0.00000 0.00000 1.02597 0.00000 0.00000 1.02597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68012 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88840 *10**21 V / m**2 V20 TOT/SRF= 0.76938 -0.02745 V22 TOT/SRF= -0.30985 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75405 0.00000 0.00000 -0.75405 0.00000 0.00000 0.00000 -0.13435 0.00000 0.00000 -0.13435 0.00000 0.00000 0.00000 0.88840 0.00000 0.00000 0.88840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69755 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29432E+00 :EFG003: EFG = 0.40052 *10**21 V / m**2 V20 TOT/SRF= -0.14423 0.00150 V22 TOT/SRF= -0.31724 -0.00621 V22M TOT/SRF= 0.00244 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23397 0.00244 0.00000 -0.23398 0.00000 0.00000 0.00244 0.40052 0.00000 0.00000 0.40052 0.00000 0.00000 0.00000 -0.16654 0.00000 0.00000 -0.16654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0038 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16838 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17371E+00 :EFG004: EFG = -8.83311 *10**21 V / m**2 V20 TOT/SRF= 3.84578 0.02145 V22 TOT/SRF= -6.61275 -0.03674 V22M TOT/SRF= 0.00555 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83311 0.00555 0.00000 -8.83311 0.00000 0.00000 0.00555 4.39238 0.00000 0.00000 4.39238 0.00000 0.00000 0.00000 4.44073 0.00000 0.00000 4.44073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.423 -456.423 0.168 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754118E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437429E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437429E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156810E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156810E-04 :DEN : DENSITY INTEGRALS = -24452.63325399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35679 -0.35679 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35679 -0.77816 v5,v5c,v5x -1.13496 -0.35679 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835709 -3.3829125 -3.3816516 -3.3810192 -3.3777896 :EIG00006: -3.3772684 -3.3758600 -3.3753772 -3.3728164 -3.3722404 :EIG00011: -3.3718646 -3.3713186 -2.0353647 -2.0353090 -2.0351731 :EIG00016: -2.0351475 -2.0351411 -2.0350872 -2.0350262 -2.0350223 :EIG00021: -2.0350146 -2.0350084 -2.0347875 -2.0347848 -2.0342890 :EIG00026: -2.0342753 -2.0342030 -2.0340679 -2.0340353 -2.0339830 :EIG00031: -2.0339086 -2.0338925 -1.4883354 -1.4787864 -0.4311358 :EIG00036: -0.4305633 -0.4255444 -0.3860094 -0.3803808 -0.3803548 :EIG00041: -0.3409485 -0.2409489 -0.2235835 -0.2037016 0.1554864 :EIG00046: 0.1717907 0.1822121 0.2747925 0.2867045 0.2880792 :EIG00051: 0.2957562 0.2992616 0.3261017 0.3389779 0.3549409 :EIG00056: 0.3552007 0.3709483 0.3717280 0.3841685 0.3885117 :EIG00061: 0.4294002 0.4316541 0.4344734 0.4410869 0.4532866 :EIG00066: 0.4553408 0.4728975 0.4736555 0.4925019 0.4935911 :EIG00071: 0.5150633 0.5366348 0.5461254 0.5881694 0.6941576 :EIG00076: 0.7003747 0.7013255 0.7539798 0.7670904 0.8230892 :EIG00081: 0.8282157 0.8540848 0.8794800 0.9341911 0.9344404 :EIG00086: 0.9370804 0.9404915 0.9516074 0.9726012 0.9808232 :EIG00091: 1.0273290 1.0995295 1.0996255 1.1025661 1.1053842 :EIG00096: 1.1241663 1.1334837 1.1537591 1.1546830 1.1563741 :EIG00101: 1.1597931 1.1621413 1.1621635 1.1742775 1.1778581 :EIG00106: 1.1808233 1.1889009 1.2082689 1.2085391 1.2378492 :EIG00111: 1.2605261 1.2727826 1.3129388 1.3777136 1.3777141 :EIG00116: 1.4451270 1.4466650 1.4823211 1.5006328 1.5060574 :EIG00121: 1.5098380 1.5309140 1.5425241 1.5609701 1.5612778 :EIG00126: 1.5636055 1.6006254 1.6141034 1.6342858 1.6399891 :EIG00131: 1.7238707 1.7310750 1.7606952 1.7962806 1.8692618 :EIG00136: 1.8803162 1.9238432 1.9356102 1.9373203 1.9982117 :EIG00141: 1.9983542 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387462 0.417780 2.00000000 :BAN00061: 61 0.400102 0.432641 2.00000000 :BAN00062: 62 0.414679 0.435465 2.00000000 :BAN00063: 63 0.416833 0.449733 2.00000000 :BAN00064: 64 0.418066 0.455025 2.00000000 :BAN00065: 65 0.425831 0.469949 2.00000000 :BAN00066: 66 0.427291 0.472993 2.00000000 :BAN00067: 67 0.437249 0.480250 2.00000000 :BAN00068: 68 0.437889 0.496128 1.93511159 :BAN00069: 69 0.478369 0.569950 0.06314027 :BAN00070: 70 0.483820 0.574823 0.00174813 :BAN00071: 71 0.508414 0.598986 0.00000000 :BAN00072: 72 0.515047 0.605176 0.00000000 :BAN00073: 73 0.536046 0.632288 0.00000000 :BAN00074: 74 0.546271 0.634617 0.00000000 :BAN00075: 75 0.585417 0.694158 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.197344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4304 5.3366 0.0264 2.1514 2.1556 2.1235 1.1438 1.0621 1.0439 1.1061 0.9808 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3685 0.2887 5.2610 0.4253 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.94002 0.38611 0.55391 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.908542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0564 0.0264 2.1550 2.1504 2.1209 1.4371 1.2819 1.5081 1.3960 1.4333 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3643 0.2896 6.9808 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.66744 -0.73176 1.39919 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588110.0171 0.0103 0.5293 0.5283 0.5306 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5707 0.2901 0.0575 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20644 2.66295 0.39344 -0.18701 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2050 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0470 0.0461 0.0267 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2806 0.1904 0.2850 0.1997 0.3436 0.0232 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78210 -0.82323 4.36831 4.41379 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.893470214 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1512407806 = 26.5367017618 sum_i Sigma_oo(i)*n(i)/2= 82.9910910327 *n/2= 83.3824915555 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2110563816 = 26.5432598059 sum_i Sigma_oo(i)*n(i)/2= 83.159984785 *n/2= 83.4733733563 :EORB -1.24853154007 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137646466 Ry :2S 001: 2S -59.077519269 Ry :2PP001: 2P* -50.878814337 Ry :2P 001: 2P -49.963671415 Ry :3S 001: 3S -5.841871844 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137467429 Ry :2S 002: 2S -59.077271946 Ry :2PP002: 2P* -50.878576391 Ry :2P 002: 2P -49.963432664 Ry :3S 002: 3S -5.841574479 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.385 390.385 0.129 0.000 :1S 003: 1S -858.597160306 Ry :2S 003: 2S -108.076747270 Ry :2PP003: 2P* -96.557246007 Ry :2P 003: 2P -93.875478807 Ry :3S 003: 3S -12.950697337 Ry :3PP003: 3P* -9.080285535 Ry :3P 003: 3P -8.710289561 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446417741 Ry :2S 004: 2S -430.952593650 Ry :2PP004: 2P* -406.070538347 Ry :2P 004: 2P -378.049308321 Ry :3S 004: 3S -90.137445623 Ry :3PP004: 3P* -79.675003531 Ry :3P 004: 3P -74.261537979 Ry :3DD004: 3D* -55.838402619 Ry :3D 004: 3D -54.683106566 Ry :4S 004: 4S -16.849849140 Ry :4PP004: 4P* -13.046347660 Ry :4P 004: 4P -11.908865250 Ry :4DD004: 4D* -5.687573763 Ry :4D 004: 4D -5.494475313 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100176 0.000000 14798.374871 14804.475047 :RTO002: 2 6.098481 0.000000 14798.375950 14804.474431 :RTO003: 3 40.486680 0.000000 34820.810568 34861.297248 :RTO004: 4 272.519491 0.000000 320142.194594 320414.714085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4174576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550651 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118489 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99905 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4184084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118475 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000025 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000013 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000010 :DIS : CHARGE DISTANCE ( 0.0000025 for atom 2 spin 1) 0.0000015 :BIG check (qbig,qrms,qtot) 0.835D-06 0.115D-05 0.155D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59422 DISTAN 0.901D-05 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.166D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.242D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Bounds 0.400D+00 0.200D+00 0.182D+00 0.182D+00 :DIRM : MEMORY 8/8 RESCALE 2.422 RED 0.110 PRED 0.148 NEXT 0.551 :INFO : DMIXM and Projections 0.182D+00 0.551D+00 :DIRP : |BROYD|= 0.881D-05 |PRATT|= 0.318D-05 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.169D-04 |PRATT|= 0.812D-05 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.182 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4184079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95371132 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.039 -66.038 0.297 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.297 0.000 -66.038 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.297000000 0.000000000 -66.038000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02617 *10**21 V / m**2 V20 TOT/SRF= 0.88869 -0.02699 V22 TOT/SRF= -0.34888 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86196 0.00000 0.00000 -0.86196 0.00000 0.00000 0.00000 -0.16421 0.00000 0.00000 -0.16421 0.00000 0.00000 0.00000 1.02617 0.00000 0.00000 1.02617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67996 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88825 *10**21 V / m**2 V20 TOT/SRF= 0.76925 -0.02745 V22 TOT/SRF= -0.30985 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75398 0.00000 0.00000 -0.75398 0.00000 0.00000 0.00000 -0.13427 0.00000 0.00000 -0.13427 0.00000 0.00000 0.00000 0.88825 0.00000 0.00000 0.88825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69767 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29432E+00 :EFG003: EFG = 0.40047 *10**21 V / m**2 V20 TOT/SRF= -0.14419 0.00150 V22 TOT/SRF= -0.31721 -0.00621 V22M TOT/SRF= 0.00248 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23396 0.00248 0.00000 -0.23397 0.00000 0.00000 0.00248 0.40046 0.00000 0.00000 0.40047 0.00000 0.00000 0.00000 -0.16650 0.00000 0.00000 -0.16650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0039 0.0000 -0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16847 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17371E+00 :EFG004: EFG = -8.83316 *10**21 V / m**2 V20 TOT/SRF= 3.84578 0.02145 V22 TOT/SRF= -6.61279 -0.03674 V22M TOT/SRF= 0.00564 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83315 0.00564 0.00000 -8.83316 0.00000 0.00000 0.00564 4.39243 0.00000 0.00000 4.39243 0.00000 0.00000 0.00000 4.44072 0.00000 0.00000 4.44072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.425 -456.425 0.171 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754128E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437418E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437418E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156781E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156781E-04 :DEN : DENSITY INTEGRALS = -24452.63327180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35679 -0.35679 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35679 -0.77816 v5,v5c,v5x -1.13496 -0.35679 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835709 -3.3829127 -3.3816515 -3.3810192 -3.3777896 :EIG00006: -3.3772686 -3.3758599 -3.3753771 -3.3728167 -3.3722407 :EIG00011: -3.3718645 -3.3713184 -2.0353644 -2.0353087 -2.0351728 :EIG00016: -2.0351473 -2.0351408 -2.0350870 -2.0350259 -2.0350221 :EIG00021: -2.0350143 -2.0350082 -2.0347872 -2.0347846 -2.0342888 :EIG00026: -2.0342750 -2.0342028 -2.0340677 -2.0340350 -2.0339827 :EIG00031: -2.0339083 -2.0338923 -1.4883356 -1.4787867 -0.4311360 :EIG00036: -0.4305635 -0.4255446 -0.3860096 -0.3803810 -0.3803551 :EIG00041: -0.3409485 -0.2409488 -0.2235834 -0.2037016 0.1554863 :EIG00046: 0.1717906 0.1822121 0.2747924 0.2867044 0.2880791 :EIG00051: 0.2957562 0.2992616 0.3261016 0.3389779 0.3549409 :EIG00056: 0.3552006 0.3709483 0.3717279 0.3841685 0.3885116 :EIG00061: 0.4294002 0.4316541 0.4344733 0.4410868 0.4532865 :EIG00066: 0.4553408 0.4728975 0.4736554 0.4925018 0.4935911 :EIG00071: 0.5150633 0.5366348 0.5461253 0.5881693 0.6941576 :EIG00076: 0.7003747 0.7013255 0.7539797 0.7670904 0.8230890 :EIG00081: 0.8282156 0.8540848 0.8794800 0.9341910 0.9344403 :EIG00086: 0.9370803 0.9404914 0.9516072 0.9726011 0.9808232 :EIG00091: 1.0273288 1.0995293 1.0996253 1.1025660 1.1053841 :EIG00096: 1.1241660 1.1334834 1.1537589 1.1546828 1.1563739 :EIG00101: 1.1597929 1.1621410 1.1621633 1.1742773 1.1778578 :EIG00106: 1.1808230 1.1889006 1.2082688 1.2085391 1.2378490 :EIG00111: 1.2605261 1.2727826 1.3129387 1.3777135 1.3777139 :EIG00116: 1.4451269 1.4466650 1.4823210 1.5006328 1.5060573 :EIG00121: 1.5098379 1.5309139 1.5425240 1.5609699 1.5612776 :EIG00126: 1.5636055 1.6006254 1.6141033 1.6342858 1.6399890 :EIG00131: 1.7238706 1.7310748 1.7606951 1.7962805 1.8692616 :EIG00136: 1.8803162 1.9238431 1.9356101 1.9373202 1.9982116 :EIG00141: 1.9983541 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387462 0.417780 2.00000000 :BAN00061: 61 0.400102 0.432641 2.00000000 :BAN00062: 62 0.414679 0.435465 2.00000000 :BAN00063: 63 0.416833 0.449733 2.00000000 :BAN00064: 64 0.418066 0.455025 2.00000000 :BAN00065: 65 0.425831 0.469949 2.00000000 :BAN00066: 66 0.427291 0.472992 2.00000000 :BAN00067: 67 0.437249 0.480250 2.00000000 :BAN00068: 68 0.437889 0.496128 1.93511143 :BAN00069: 69 0.478369 0.569950 0.06314043 :BAN00070: 70 0.483820 0.574823 0.00174814 :BAN00071: 71 0.508414 0.598986 0.00000000 :BAN00072: 72 0.515047 0.605176 0.00000000 :BAN00073: 73 0.536046 0.632288 0.00000000 :BAN00074: 74 0.546271 0.634617 0.00000000 :BAN00075: 75 0.585417 0.694158 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3263 0.0263 2.1512 2.1554 2.1233 1.1424 1.0627 1.0358 1.1017 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2507 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70088 0.29851 0.40236 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0782 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0027 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63981 -0.84111 1.48092 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811555 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586910.0170 0.0103 0.5289 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5695 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20766 2.71751 0.48848 -0.28081 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77955 -0.83675 4.41121 4.36834 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.895857378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137645361 Ry :2S 001: 2S -59.077518755 Ry :2PP001: 2P* -50.878813741 Ry :2P 001: 2P -49.963670826 Ry :3S 001: 3S -5.841871850 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137466703 Ry :2S 002: 2S -59.077271627 Ry :2PP002: 2P* -50.878576011 Ry :2P 002: 2P -49.963432289 Ry :3S 002: 3S -5.841574532 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.385 390.385 0.128 0.000 :1S 003: 1S -858.597159773 Ry :2S 003: 2S -108.076746840 Ry :2PP003: 2P* -96.557245560 Ry :2P 003: 2P -93.875478362 Ry :3S 003: 3S -12.950697060 Ry :3PP003: 3P* -9.080285260 Ry :3P 003: 3P -8.710289288 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446418210 Ry :2S 004: 2S -430.952594071 Ry :2PP004: 2P* -406.070538776 Ry :2P 004: 2P -378.049308747 Ry :3S 004: 3S -90.137446010 Ry :3PP004: 3P* -79.675003919 Ry :3P 004: 3P -74.261538367 Ry :3DD004: 3D* -55.838403008 Ry :3D 004: 3D -54.683106955 Ry :4S 004: 4S -16.849849496 Ry :4PP004: 4P* -13.046348014 Ry :4P 004: 4P -11.908865602 Ry :4DD004: 4D* -5.687574108 Ry :4D 004: 4D -5.494475657 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098599 0.000000 14798.374856 14804.473456 :RTO002: 2 6.096102 0.000000 14798.375940 14804.472043 :RTO003: 3 40.480782 0.000000 34820.810563 34861.291345 :RTO004: 4 272.513384 0.000000 320142.194601 320414.707985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4082646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112427 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93455 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4184079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005513 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004742 :DIS : CHARGE DISTANCE ( 0.0108594 for atom 1 spin 1) 0.0043080 :BIG check (qbig,qrms,qtot) 0.362D-02 0.449D-02 0.431D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59421 DISTAN 0.209D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.582D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.248D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Bounds 0.908D-01 0.200D+00 0.237D+02 0.908D-01 :DIRM : MEMORY 8/8 RESCALE 2.481 RED ****** PRED 0.551 NEXT 0.004 :INFO : DMIXM and Projections 0.908D-01 0.422D-02 :DIRP : |BROYD|= 0.316D-03 |PRATT|= 0.376D-02 ANGLE= 128.9 DEGREES :DIRB : |BROYD|= 0.567D-03 |PRATT|= 0.137D-01 ANGLE= 97.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4183110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550780 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118568 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95903941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.041 -66.040 0.299 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.299 0.000 -66.040 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.299000000 0.000000000 -66.040000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51349E+00 :EFG001: EFG = 1.02170 *10**21 V / m**2 V20 TOT/SRF= 0.88482 -0.02700 V22 TOT/SRF= -0.35002 -0.00155 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86088 0.00000 0.00000 -0.86088 0.00000 0.00000 0.00000 -0.16083 0.00000 0.00000 -0.16083 0.00000 0.00000 0.00000 1.02170 0.00000 0.00000 1.02170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68518 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51364E+00 :EFG002: EFG = 0.88871 *10**21 V / m**2 V20 TOT/SRF= 0.76964 -0.02746 V22 TOT/SRF= -0.31281 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75716 0.00000 0.00000 -0.75716 0.00000 0.00000 0.00000 -0.13155 0.00000 0.00000 -0.13155 0.00000 0.00000 0.00000 0.88871 0.00000 0.00000 0.88871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70396 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29432E+00 :EFG003: EFG = 0.40448 *10**21 V / m**2 V20 TOT/SRF= -0.14625 0.00150 V22 TOT/SRF= -0.32004 -0.00621 V22M TOT/SRF= 0.00067 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23561 0.00067 0.00000 -0.23561 0.00000 0.00000 0.00067 0.40448 0.00000 0.00000 0.40448 0.00000 0.00000 0.00000 -0.16887 0.00000 0.00000 -0.16887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.16499 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17371E+00 :EFG004: EFG = -8.83062 *10**21 V / m**2 V20 TOT/SRF= 3.84499 0.02145 V22 TOT/SRF= -6.61071 -0.03674 V22M TOT/SRF= 0.00205 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83062 0.00205 0.00000 -8.83062 0.00000 0.00000 0.00205 4.39080 0.00000 0.00000 4.39080 0.00000 0.00000 0.00000 4.43982 0.00000 0.00000 4.43982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.473 -456.473 0.170 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753714E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437524E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157932E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157932E-04 :DEN : DENSITY INTEGRALS = -24452.63252189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35680 -0.35680 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60374 -0.60374 :VZERO:v0,v0c,v0x -1.13496 -0.35680 -0.77816 v5,v5c,v5x -1.13496 -0.35680 -0.77816 :VZERY:v0,v0c,v0x -1.41333 -0.60374 -0.80959 v5,v5c,v5x -1.41333 -0.60374 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835744 -3.3829163 -3.3816537 -3.3810213 -3.3777930 :EIG00006: -3.3772723 -3.3758621 -3.3753793 -3.3728166 -3.3722406 :EIG00011: -3.3718643 -3.3713182 -2.0353705 -2.0353145 -2.0351789 :EIG00016: -2.0351534 -2.0351469 -2.0350930 -2.0350317 -2.0350280 :EIG00021: -2.0350201 -2.0350139 -2.0347932 -2.0347906 -2.0342948 :EIG00026: -2.0342811 -2.0342089 -2.0340738 -2.0340408 -2.0339886 :EIG00031: -2.0339141 -2.0338980 -1.4883362 -1.4787873 -0.4311367 :EIG00036: -0.4305643 -0.4255465 -0.3860110 -0.3803815 -0.3803557 :EIG00041: -0.3409543 -0.2409546 -0.2235894 -0.2037069 0.1554813 :EIG00046: 0.1717865 0.1822070 0.2747876 0.2867004 0.2880757 :EIG00051: 0.2957519 0.2992570 0.3260975 0.3389730 0.3549363 :EIG00056: 0.3551961 0.3709451 0.3717250 0.3841667 0.3885083 :EIG00061: 0.4293985 0.4316490 0.4344719 0.4410827 0.4532840 :EIG00066: 0.4553389 0.4728932 0.4736512 0.4924987 0.4935883 :EIG00071: 0.5150600 0.5366328 0.5461219 0.5881672 0.6941529 :EIG00076: 0.7003711 0.7013222 0.7539754 0.7670878 0.8230867 :EIG00081: 0.8282122 0.8540813 0.8794756 0.9341878 0.9344375 :EIG00086: 0.9370775 0.9404884 0.9516061 0.9725980 0.9808194 :EIG00091: 1.0273268 1.0995280 1.0996242 1.1025652 1.1053809 :EIG00096: 1.1241645 1.1334823 1.1537580 1.1546807 1.1563731 :EIG00101: 1.1597910 1.1621392 1.1621615 1.1742755 1.1778567 :EIG00106: 1.1808222 1.1888992 1.2082645 1.2085349 1.2378467 :EIG00111: 1.2605225 1.2727782 1.3129357 1.3777099 1.3777105 :EIG00116: 1.4451229 1.4466607 1.4823167 1.5006288 1.5060534 :EIG00121: 1.5098331 1.5309098 1.5425197 1.5609669 1.5612749 :EIG00126: 1.5636009 1.6006209 1.6140999 1.6342805 1.6399835 :EIG00131: 1.7238669 1.7310719 1.7606916 1.7962755 1.8692578 :EIG00136: 1.8803114 1.9238390 1.9356055 1.9373165 1.9982078 :EIG00141: 1.9983503 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387460 0.417778 2.00000000 :BAN00061: 61 0.400098 0.432640 2.00000000 :BAN00062: 62 0.414677 0.435463 2.00000000 :BAN00063: 63 0.416830 0.449730 2.00000000 :BAN00064: 64 0.418062 0.455023 2.00000000 :BAN00065: 65 0.425828 0.469945 2.00000000 :BAN00066: 66 0.427289 0.472988 2.00000000 :BAN00067: 67 0.437247 0.480248 2.00000000 :BAN00068: 68 0.437886 0.496125 1.93510510 :BAN00069: 69 0.478365 0.569947 0.06314582 :BAN00070: 70 0.483817 0.574820 0.00174909 :BAN00071: 71 0.508410 0.598983 0.00000000 :BAN00072: 72 0.515043 0.605173 0.00000000 :BAN00073: 73 0.536043 0.632285 0.00000000 :BAN00074: 74 0.546269 0.634613 0.00000000 :BAN00075: 75 0.585414 0.694153 0.00000000 Energy to separate low and high energystates: 0.10548 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3263 0.0263 2.1512 2.1554 2.1233 1.1424 1.0627 1.0358 1.1017 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2507 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70111 0.29771 0.40340 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0782 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0027 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63992 -0.84177 1.48170 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811564 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587010.0170 0.0103 0.5289 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5695 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20769 2.71749 0.48845 -0.28077 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058744 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77947 -0.83683 4.41110 4.36837 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.896376939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137633203 Ry :2S 001: 2S -59.077512354 Ry :2PP001: 2P* -50.878806511 Ry :2P 001: 2P -49.963663673 Ry :3S 001: 3S -5.841873340 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137456228 Ry :2S 002: 2S -59.077265395 Ry :2PP002: 2P* -50.878569241 Ry :2P 002: 2P -49.963425579 Ry :3S 002: 3S -5.841576381 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.441 390.441 0.090 0.000 :1S 003: 1S -858.597162996 Ry :2S 003: 2S -108.076751060 Ry :2PP003: 2P* -96.557249593 Ry :2P 003: 2P -93.875482418 Ry :3S 003: 3S -12.950703017 Ry :3PP003: 3P* -9.080291204 Ry :3P 003: 3P -8.710295259 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446423035 Ry :2S 004: 2S -430.952597732 Ry :2PP004: 2P* -406.070542725 Ry :2P 004: 2P -378.049312603 Ry :3S 004: 3S -90.137447677 Ry :3PP004: 3P* -79.675005669 Ry :3P 004: 3P -74.261540054 Ry :3DD004: 3D* -55.838404899 Ry :3D 004: 3D -54.683108818 Ry :4S 004: 4S -16.849850326 Ry :4PP004: 4P* -13.046348821 Ry :4P 004: 4P -11.908866365 Ry :4DD004: 4D* -5.687574814 Ry :4D 004: 4D -5.494476350 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098607 0.000000 14798.374665 14804.473272 :RTO002: 2 6.096112 0.000000 14798.375755 14804.471867 :RTO003: 3 40.480834 0.000000 34820.810508 34861.291342 :RTO004: 4 272.513301 0.000000 320142.194839 320414.708140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4082828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431244 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112514 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93455 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4183110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550780 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118568 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108773 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091173 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005573 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004816 :DIS : CHARGE DISTANCE ( 0.0108773 for atom 1 spin 1) 0.0043182 :BIG check (qbig,qrms,qtot) 0.363D-02 0.450D-02 0.432D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59376 DISTAN 0.210D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.583D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.255D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Bounds 0.906D-01 0.200D+00 0.743D+02 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 2.550 RED 1.002 PRED 0.004 NEXT 0.001 :INFO : DMIXM and Projections 0.906D-01 0.135D-02 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.388D-02 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.598D-03 |PRATT|= 0.137D-01 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4183827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95903375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.033 -66.032 0.260 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.260 0.000 -66.032 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.260000000 0.000000000 -66.032000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02622 *10**21 V / m**2 V20 TOT/SRF= 0.88874 -0.02699 V22 TOT/SRF= -0.34891 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86202 0.00000 0.00000 -0.86202 0.00000 0.00000 0.00000 -0.16421 0.00000 0.00000 -0.16421 0.00000 0.00000 0.00000 1.02622 0.00000 0.00000 1.02622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67998 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88772 *10**21 V / m**2 V20 TOT/SRF= 0.76879 -0.02745 V22 TOT/SRF= -0.30959 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75345 0.00000 0.00000 -0.75345 0.00000 0.00000 0.00000 -0.13427 0.00000 0.00000 -0.13427 0.00000 0.00000 0.00000 0.88772 0.00000 0.00000 0.88772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69748 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29432E+00 :EFG003: EFG = 0.40004 *10**21 V / m**2 V20 TOT/SRF= -0.14392 0.00150 V22 TOT/SRF= -0.31694 -0.00621 V22M TOT/SRF= 0.00267 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23384 0.00267 0.00000 -0.23385 0.00000 0.00000 0.00267 0.40003 0.00000 0.00000 0.40004 0.00000 0.00000 0.00000 -0.16619 0.00000 0.00000 -0.16619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0042 0.0000 -0.0042 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16914 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17372E+00 :EFG004: EFG = -8.83348 *10**21 V / m**2 V20 TOT/SRF= 3.84581 0.02145 V22 TOT/SRF= -6.61310 -0.03674 V22M TOT/SRF= 0.00612 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83348 0.00612 0.00000 -8.83348 0.00000 0.00000 0.00612 4.39273 0.00000 0.00000 4.39273 0.00000 0.00000 0.00000 4.44075 0.00000 0.00000 4.44075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.486 -456.486 0.158 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754166E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437372E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156558E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156558E-04 :DEN : DENSITY INTEGRALS = -24452.63290295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35679 -0.35679 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35679 -0.77816 v5,v5c,v5x -1.13496 -0.35679 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835732 -3.3829154 -3.3816536 -3.3810213 -3.3777918 :EIG00006: -3.3772714 -3.3758620 -3.3753792 -3.3728164 -3.3722404 :EIG00011: -3.3718659 -3.3713199 -2.0353673 -2.0353117 -2.0351757 :EIG00016: -2.0351502 -2.0351437 -2.0350899 -2.0350289 -2.0350250 :EIG00021: -2.0350173 -2.0350111 -2.0347901 -2.0347875 -2.0342917 :EIG00026: -2.0342779 -2.0342057 -2.0340706 -2.0340380 -2.0339857 :EIG00031: -2.0339113 -2.0338952 -1.4883337 -1.4787848 -0.4311344 :EIG00036: -0.4305618 -0.4255438 -0.3860083 -0.3803792 -0.3803533 :EIG00041: -0.3409513 -0.2409514 -0.2235863 -0.2037038 0.1554837 :EIG00046: 0.1717889 0.1822094 0.2747898 0.2867023 0.2880771 :EIG00051: 0.2957547 0.2992596 0.3260986 0.3389755 0.3549385 :EIG00056: 0.3551983 0.3709462 0.3717259 0.3841669 0.3885096 :EIG00061: 0.4293992 0.4316518 0.4344721 0.4410845 0.4532848 :EIG00066: 0.4553392 0.4728947 0.4736532 0.4925000 0.4935893 :EIG00071: 0.5150605 0.5366330 0.5461229 0.5881701 0.6941557 :EIG00076: 0.7003732 0.7013241 0.7539781 0.7670895 0.8230889 :EIG00081: 0.8282149 0.8540834 0.8794776 0.9341905 0.9344399 :EIG00086: 0.9370800 0.9404911 0.9516084 0.9726008 0.9808214 :EIG00091: 1.0273297 1.0995306 1.0996267 1.1025675 1.1053829 :EIG00096: 1.1241672 1.1334849 1.1537607 1.1546835 1.1563757 :EIG00101: 1.1597943 1.1621420 1.1621643 1.1742779 1.1778596 :EIG00106: 1.1808251 1.1889022 1.2082671 1.2085374 1.2378498 :EIG00111: 1.2605253 1.2727810 1.3129382 1.3777127 1.3777131 :EIG00116: 1.4451259 1.4466632 1.4823192 1.5006310 1.5060564 :EIG00121: 1.5098358 1.5309124 1.5425225 1.5609696 1.5612773 :EIG00126: 1.5636030 1.6006236 1.6141031 1.6342835 1.6399860 :EIG00131: 1.7238696 1.7310742 1.7606940 1.7962784 1.8692600 :EIG00136: 1.8803144 1.9238422 1.9356085 1.9373191 1.9982100 :EIG00141: 1.9983525 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387461 0.417779 2.00000000 :BAN00061: 61 0.400100 0.432640 2.00000000 :BAN00062: 62 0.414676 0.435464 2.00000000 :BAN00063: 63 0.416831 0.449731 2.00000000 :BAN00064: 64 0.418064 0.455023 2.00000000 :BAN00065: 65 0.425829 0.469947 2.00000000 :BAN00066: 66 0.427290 0.472990 2.00000000 :BAN00067: 67 0.437248 0.480248 2.00000000 :BAN00068: 68 0.437887 0.496126 1.93510688 :BAN00069: 69 0.478367 0.569950 0.06314441 :BAN00070: 70 0.483818 0.574822 0.00174870 :BAN00071: 71 0.508412 0.598985 0.00000000 :BAN00072: 72 0.515044 0.605175 0.00000000 :BAN00073: 73 0.536044 0.632287 0.00000000 :BAN00074: 74 0.546269 0.634615 0.00000000 :BAN00075: 75 0.585415 0.694156 0.00000000 Energy to separate low and high energystates: 0.10548 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3263 0.0263 2.1512 2.1554 2.1233 1.1424 1.0628 1.0358 1.1017 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2507 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70114 0.29814 0.40300 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929756 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0783 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0027 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63987 -0.84134 1.48122 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811559 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586910.0170 0.0103 0.5289 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5695 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20765 2.71759 0.48848 -0.28083 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058742 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77948 -0.83677 4.41116 4.36832 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.896113354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137644868 Ry :2S 001: 2S -59.077518626 Ry :2PP001: 2P* -50.878813551 Ry :2P 001: 2P -49.963670641 Ry :3S 001: 3S -5.841872622 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137468151 Ry :2S 002: 2S -59.077273634 Ry :2PP002: 2P* -50.878577923 Ry :2P 002: 2P -49.963434208 Ry :3S 002: 3S -5.841577084 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.415 390.415 0.140 0.000 :1S 003: 1S -858.597162469 Ry :2S 003: 2S -108.076749648 Ry :2PP003: 2P* -96.557248347 Ry :2P 003: 2P -93.875481151 Ry :3S 003: 3S -12.950700010 Ry :3PP003: 3P* -9.080288205 Ry :3P 003: 3P -8.710292233 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446417627 Ry :2S 004: 2S -430.952593194 Ry :2PP004: 2P* -406.070537953 Ry :2P 004: 2P -378.049307905 Ry :3S 004: 3S -90.137444641 Ry :3PP004: 3P* -79.675002578 Ry :3P 004: 3P -74.261536997 Ry :3DD004: 3D* -55.838401710 Ry :3D 004: 3D -54.683105648 Ry :4S 004: 4S -16.849847537 Ry :4PP004: 4P* -13.046346041 Ry :4P 004: 4P -11.908863607 Ry :4DD004: 4D* -5.687572080 Ry :4D 004: 4D -5.494473623 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098606 0.000000 14798.374831 14804.473437 :RTO002: 2 6.096116 0.000000 14798.375923 14804.472038 :RTO003: 3 40.480817 0.000000 34820.810560 34861.291377 :RTO004: 4 272.513262 0.000000 320142.194688 320414.707950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4082498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112455 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93456 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4183827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005490 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004838 :DIS : CHARGE DISTANCE ( 0.0108756 for atom 1 spin 1) 0.0043087 :BIG check (qbig,qrms,qtot) 0.363D-02 0.449D-02 0.431D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59414 DISTAN 0.209D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.582D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.254D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Bounds 0.907D-01 0.200D+00 0.866D+02 0.907D-01 :DIRM : MEMORY 8/8 RESCALE 2.544 RED 0.998 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.907D-01 0.115D-02 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.386D-02 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.238D-04 |PRATT|= 0.137D-01 ANGLE= 76.4 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4183936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550700 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118470 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572544 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95904110 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.072 -66.071 0.298 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.298 0.000 -66.071 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.298000000 0.000000000 -66.071000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02612 *10**21 V / m**2 V20 TOT/SRF= 0.88864 -0.02699 V22 TOT/SRF= -0.34894 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86200 0.00000 0.00000 -0.86200 0.00000 0.00000 0.00000 -0.16412 0.00000 0.00000 -0.16412 0.00000 0.00000 0.00000 1.02612 0.00000 0.00000 1.02612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68011 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88771 *10**21 V / m**2 V20 TOT/SRF= 0.76878 -0.02745 V22 TOT/SRF= -0.30962 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75347 0.00000 0.00000 -0.75347 0.00000 0.00000 0.00000 -0.13424 0.00000 0.00000 -0.13424 0.00000 0.00000 0.00000 0.88771 0.00000 0.00000 0.88771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69757 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29432E+00 :EFG003: EFG = 0.40006 *10**21 V / m**2 V20 TOT/SRF= -0.14395 0.00150 V22 TOT/SRF= -0.31693 -0.00621 V22M TOT/SRF= 0.00266 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23382 0.00266 0.00000 -0.23384 0.00000 0.00000 0.00266 0.40004 0.00000 0.00000 0.40006 0.00000 0.00000 0.00000 -0.16622 0.00000 0.00000 -0.16622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0042 0.0000 -0.0042 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16902 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17372E+00 :EFG004: EFG = -8.83346 *10**21 V / m**2 V20 TOT/SRF= 3.84581 0.02145 V22 TOT/SRF= -6.61308 -0.03674 V22M TOT/SRF= 0.00609 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83346 0.00609 0.00000 -8.83346 0.00000 0.00000 0.00609 4.39270 0.00000 0.00000 4.39270 0.00000 0.00000 0.00000 4.44076 0.00000 0.00000 4.44076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.480 -456.480 0.159 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754163E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437377E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437377E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156581E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156581E-04 :DEN : DENSITY INTEGRALS = -24452.63297408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35679 -0.35679 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35679 -0.77816 v5,v5c,v5x -1.13496 -0.35679 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835731 -3.3829151 -3.3816533 -3.3810209 -3.3777918 :EIG00006: -3.3772711 -3.3758617 -3.3753789 -3.3728163 -3.3722402 :EIG00011: -3.3718652 -3.3713192 -2.0353671 -2.0353114 -2.0351755 :EIG00016: -2.0351500 -2.0351435 -2.0350897 -2.0350286 -2.0350247 :EIG00021: -2.0350170 -2.0350109 -2.0347899 -2.0347872 -2.0342915 :EIG00026: -2.0342777 -2.0342054 -2.0340703 -2.0340377 -2.0339854 :EIG00031: -2.0339110 -2.0338950 -1.4883336 -1.4787847 -0.4311342 :EIG00036: -0.4305617 -0.4255435 -0.3860080 -0.3803791 -0.3803532 :EIG00041: -0.3409510 -0.2409512 -0.2235860 -0.2037035 0.1554841 :EIG00046: 0.1717892 0.1822097 0.2747901 0.2867026 0.2880775 :EIG00051: 0.2957549 0.2992599 0.3260989 0.3389758 0.3549388 :EIG00056: 0.3551986 0.3709466 0.3717263 0.3841673 0.3885099 :EIG00061: 0.4293996 0.4316521 0.4344725 0.4410847 0.4532851 :EIG00066: 0.4553396 0.4728950 0.4736535 0.4925003 0.4935897 :EIG00071: 0.5150608 0.5366333 0.5461232 0.5881704 0.6941559 :EIG00076: 0.7003735 0.7013244 0.7539784 0.7670899 0.8230892 :EIG00081: 0.8282152 0.8540838 0.8794780 0.9341908 0.9344402 :EIG00086: 0.9370802 0.9404913 0.9516086 0.9726011 0.9808218 :EIG00091: 1.0273299 1.0995308 1.0996268 1.1025677 1.1053833 :EIG00096: 1.1241673 1.1334850 1.1537608 1.1546836 1.1563758 :EIG00101: 1.1597945 1.1621421 1.1621644 1.1742781 1.1778597 :EIG00106: 1.1808251 1.1889023 1.2082674 1.2085377 1.2378500 :EIG00111: 1.2605256 1.2727813 1.3129385 1.3777129 1.3777134 :EIG00116: 1.4451261 1.4466635 1.4823196 1.5006314 1.5060567 :EIG00121: 1.5098362 1.5309127 1.5425228 1.5609699 1.5612776 :EIG00126: 1.5636034 1.6006240 1.6141034 1.6342838 1.6399864 :EIG00131: 1.7238700 1.7310745 1.7606943 1.7962787 1.8692604 :EIG00136: 1.8803148 1.9238425 1.9356088 1.9373195 1.9982104 :EIG00141: 1.9983529 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387461 0.417779 2.00000000 :BAN00061: 61 0.400100 0.432640 2.00000000 :BAN00062: 62 0.414677 0.435464 2.00000000 :BAN00063: 63 0.416831 0.449731 2.00000000 :BAN00064: 64 0.418064 0.455024 2.00000000 :BAN00065: 65 0.425829 0.469948 2.00000000 :BAN00066: 66 0.427290 0.472990 2.00000000 :BAN00067: 67 0.437248 0.480249 2.00000000 :BAN00068: 68 0.437887 0.496126 1.93510697 :BAN00069: 69 0.478367 0.569950 0.06314440 :BAN00070: 70 0.483819 0.574822 0.00174863 :BAN00071: 71 0.508412 0.598985 0.00000000 :BAN00072: 72 0.515044 0.605175 0.00000000 :BAN00073: 73 0.536044 0.632287 0.00000000 :BAN00074: 74 0.546269 0.634616 0.00000000 :BAN00075: 75 0.585415 0.694156 0.00000000 Energy to separate low and high energystates: 0.10548 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186429 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3263 0.0263 2.1512 2.1554 2.1233 1.1424 1.0628 1.0358 1.1017 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2507 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70114 0.29807 0.40308 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929748 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0783 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0027 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63987 -0.84138 1.48125 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811559 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586910.0170 0.0103 0.5289 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5695 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20766 2.71756 0.48848 -0.28082 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058742 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77949 -0.83676 4.41117 4.36833 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.896075479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137644739 Ry :2S 001: 2S -59.077518571 Ry :2PP001: 2P* -50.878813485 Ry :2P 001: 2P -49.963670576 Ry :3S 001: 3S -5.841872660 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137466940 Ry :2S 002: 2S -59.077272550 Ry :2PP002: 2P* -50.878576818 Ry :2P 002: 2P -49.963433105 Ry :3S 002: 3S -5.841576396 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.411 390.411 0.139 0.000 :1S 003: 1S -858.597161783 Ry :2S 003: 2S -108.076749052 Ry :2PP003: 2P* -96.557247730 Ry :2P 003: 2P -93.875480537 Ry :3S 003: 3S -12.950699769 Ry :3PP003: 3P* -9.080287965 Ry :3P 003: 3P -8.710291998 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446418146 Ry :2S 004: 2S -430.952593654 Ry :2PP004: 2P* -406.070538428 Ry :2P 004: 2P -378.049308375 Ry :3S 004: 3S -90.137444963 Ry :3PP004: 3P* -79.675002906 Ry :3P 004: 3P -74.261537318 Ry :3DD004: 3D* -55.838402051 Ry :3D 004: 3D -54.683105987 Ry :4S 004: 4S -16.849847684 Ry :4PP004: 4P* -13.046346180 Ry :4P 004: 4P -11.908863735 Ry :4DD004: 4D* -5.687572185 Ry :4D 004: 4D -5.494473725 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098607 0.000000 14798.374830 14804.473437 :RTO002: 2 6.096114 0.000000 14798.375915 14804.472029 :RTO003: 3 40.480822 0.000000 34820.810550 34861.291372 :RTO004: 4 272.513278 0.000000 320142.194713 320414.707991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4082481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112458 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93455 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4183936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550700 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118470 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572544 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090927 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005476 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004829 :DIS : CHARGE DISTANCE ( 0.0108691 for atom 1 spin 1) 0.0043080 :BIG check (qbig,qrms,qtot) 0.362D-02 0.449D-02 0.431D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59417 DISTAN 0.209D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.582D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.277D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Bounds 0.907D-01 0.200D+00 0.100D+03 0.907D-01 :DIRM : MEMORY 8/8 RESCALE 2.775 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.907D-01 0.751D-03 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.421D-02 ANGLE= 18.7 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.138D-01 ANGLE= 64.6 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4184668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550610 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118427 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95904096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.070 -66.069 0.298 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.298 0.000 -66.069 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.298000000 0.000000000 -66.069000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02611 *10**21 V / m**2 V20 TOT/SRF= 0.88864 -0.02699 V22 TOT/SRF= -0.34887 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86193 0.00000 0.00000 -0.86193 0.00000 0.00000 0.00000 -0.16418 0.00000 0.00000 -0.16418 0.00000 0.00000 0.00000 1.02611 0.00000 0.00000 1.02611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67999 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88827 *10**21 V / m**2 V20 TOT/SRF= 0.76926 -0.02745 V22 TOT/SRF= -0.31004 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75417 0.00000 0.00000 -0.75417 0.00000 0.00000 0.00000 -0.13409 0.00000 0.00000 -0.13409 0.00000 0.00000 0.00000 0.88827 0.00000 0.00000 0.88827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69808 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29433E+00 :EFG003: EFG = 0.40060 *10**21 V / m**2 V20 TOT/SRF= -0.14435 0.00150 V22 TOT/SRF= -0.31725 -0.00621 V22M TOT/SRF= 0.00243 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23391 0.00243 0.00000 -0.23391 0.00000 0.00000 0.00243 0.40059 0.00000 0.00000 0.40060 0.00000 0.00000 0.00000 -0.16668 0.00000 0.00000 -0.16668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0038 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16783 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17372E+00 :EFG004: EFG = -8.83305 *10**21 V / m**2 V20 TOT/SRF= 3.84578 0.02145 V22 TOT/SRF= -6.61268 -0.03674 V22M TOT/SRF= 0.00546 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83305 0.00546 0.00000 -8.83305 0.00000 0.00000 0.00546 4.39232 0.00000 0.00000 4.39232 0.00000 0.00000 0.00000 4.44072 0.00000 0.00000 4.44072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.403 -456.403 0.172 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437441E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156903E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156903E-04 :DEN : DENSITY INTEGRALS = -24452.63348879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35680 -0.35680 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35680 -0.77816 v5,v5c,v5x -1.13496 -0.35680 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835706 -3.3829123 -3.3816512 -3.3810188 -3.3777893 :EIG00006: -3.3772683 -3.3758596 -3.3753768 -3.3728170 -3.3722410 :EIG00011: -3.3718640 -3.3713179 -2.0353636 -2.0353079 -2.0351720 :EIG00016: -2.0351465 -2.0351400 -2.0350862 -2.0350251 -2.0350213 :EIG00021: -2.0350135 -2.0350074 -2.0347864 -2.0347838 -2.0342880 :EIG00026: -2.0342742 -2.0342020 -2.0340669 -2.0340342 -2.0339819 :EIG00031: -2.0339075 -2.0338915 -1.4883347 -1.4787858 -0.4311349 :EIG00036: -0.4305624 -0.4255432 -0.3860083 -0.3803800 -0.3803540 :EIG00041: -0.3409467 -0.2409472 -0.2235818 -0.2037000 0.1554879 :EIG00046: 0.1717922 0.1822137 0.2747937 0.2867054 0.2880802 :EIG00051: 0.2957578 0.2992632 0.3261025 0.3389792 0.3549422 :EIG00056: 0.3552020 0.3709494 0.3717287 0.3841691 0.3885125 :EIG00061: 0.4294009 0.4316558 0.4344739 0.4410877 0.4532869 :EIG00066: 0.4553413 0.4728980 0.4736565 0.4925027 0.4935920 :EIG00071: 0.5150638 0.5366353 0.5461259 0.5881711 0.6941591 :EIG00076: 0.7003759 0.7013268 0.7539816 0.7670919 0.8230906 :EIG00081: 0.8282171 0.8540862 0.8794815 0.9341926 0.9344420 :EIG00086: 0.9370820 0.9404930 0.9516087 0.9726027 0.9808248 :EIG00091: 1.0273303 1.0995304 1.0996264 1.1025673 1.1053858 :EIG00096: 1.1241670 1.1334845 1.1537597 1.1546838 1.1563747 :EIG00101: 1.1597939 1.1621420 1.1621643 1.1742788 1.1778586 :EIG00106: 1.1808238 1.1889015 1.2082705 1.2085408 1.2378502 :EIG00111: 1.2605278 1.2727842 1.3129404 1.3777150 1.3777154 :EIG00116: 1.4451285 1.4466667 1.4823229 1.5006345 1.5060591 :EIG00121: 1.5098398 1.5309155 1.5425257 1.5609714 1.5612792 :EIG00126: 1.5636072 1.6006271 1.6141048 1.6342875 1.6399910 :EIG00131: 1.7238724 1.7310765 1.7606968 1.7962825 1.8692636 :EIG00136: 1.8803181 1.9238448 1.9356121 1.9373221 1.9982136 :EIG00141: 1.9983561 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387463 0.417780 2.00000000 :BAN00061: 61 0.400103 0.432642 2.00000000 :BAN00062: 62 0.414680 0.435466 2.00000000 :BAN00063: 63 0.416834 0.449733 2.00000000 :BAN00064: 64 0.418067 0.455025 2.00000000 :BAN00065: 65 0.425831 0.469950 2.00000000 :BAN00066: 66 0.427292 0.472993 2.00000000 :BAN00067: 67 0.437250 0.480251 2.00000000 :BAN00068: 68 0.437889 0.496129 1.93511239 :BAN00069: 69 0.478370 0.569951 0.06313986 :BAN00070: 70 0.483821 0.574824 0.00174775 :BAN00071: 71 0.508415 0.598987 0.00000000 :BAN00072: 72 0.515047 0.605177 0.00000000 :BAN00073: 73 0.536047 0.632289 0.00000000 :BAN00074: 74 0.546272 0.634618 0.00000000 :BAN00075: 75 0.585418 0.694159 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48452 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3264 0.0263 2.1512 2.1554 2.1233 1.1424 1.0628 1.0358 1.1017 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2508 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70078 0.29864 0.40214 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0782 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0027 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63976 -0.84115 1.48091 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811554 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586910.0170 0.0103 0.5289 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5695 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20767 2.71749 0.48847 -0.28080 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77959 -0.83674 4.41123 4.36837 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.895739125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137644343 Ry :2S 001: 2S -59.077518421 Ry :2PP001: 2P* -50.878813311 Ry :2P 001: 2P -49.963670405 Ry :3S 001: 3S -5.841871967 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137464580 Ry :2S 002: 2S -59.077270112 Ry :2PP002: 2P* -50.878574406 Ry :2P 002: 2P -49.963430693 Ry :3S 002: 3S -5.841574012 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.374 390.374 0.125 0.000 :1S 003: 1S -858.597159009 Ry :2S 003: 2S -108.076745997 Ry :2PP003: 2P* -96.557244723 Ry :2P 003: 2P -93.875477524 Ry :3S 003: 3S -12.950696329 Ry :3PP003: 3P* -9.080284522 Ry :3P 003: 3P -8.710288550 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446418622 Ry :2S 004: 2S -430.952594415 Ry :2PP004: 2P* -406.070539139 Ry :2P 004: 2P -378.049309104 Ry :3S 004: 3S -90.137446164 Ry :3PP004: 3P* -79.675004083 Ry :3P 004: 3P -74.261538521 Ry :3DD004: 3D* -55.838403189 Ry :3D 004: 3D -54.683107132 Ry :4S 004: 4S -16.849849409 Ry :4PP004: 4P* -13.046347913 Ry :4P 004: 4P -11.908865482 Ry :4DD004: 4D* -5.687573938 Ry :4D 004: 4D -5.494475480 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098600 0.000000 14798.374848 14804.473449 :RTO002: 2 6.096104 0.000000 14798.375921 14804.472026 :RTO003: 3 40.480796 0.000000 34820.810563 34861.291359 :RTO004: 4 272.513432 0.000000 320142.194638 320414.708071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4082335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431369 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93455 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4184668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550610 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118427 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005481 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004705 :DIS : CHARGE DISTANCE ( 0.0108427 for atom 1 spin 1) 0.0043015 :BIG check (qbig,qrms,qtot) 0.361D-02 0.449D-02 0.430D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59434 DISTAN 0.208D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.582D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.287D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Bounds 0.909D-01 0.200D+00 0.100D+03 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 2.875 RED 0.999 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.909D-01 0.646D-03 :DIRP : |BROYD|= 0.164D-04 |PRATT|= 0.436D-02 ANGLE= 163.7 DEGREES :DIRB : |BROYD|= 0.403D-04 |PRATT|= 0.139D-01 ANGLE= 101.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4184490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118446 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95904400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.030 -66.029 0.297 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.297 0.000 -66.029 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.297000000 0.000000000 -66.029000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02587 *10**21 V / m**2 V20 TOT/SRF= 0.88843 -0.02699 V22 TOT/SRF= -0.34891 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86184 0.00000 0.00000 -0.86184 0.00000 0.00000 0.00000 -0.16402 0.00000 0.00000 -0.16402 0.00000 0.00000 0.00000 1.02587 0.00000 0.00000 1.02587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68022 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88840 *10**21 V / m**2 V20 TOT/SRF= 0.76938 -0.02745 V22 TOT/SRF= -0.30991 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75411 0.00000 0.00000 -0.75411 0.00000 0.00000 0.00000 -0.13429 0.00000 0.00000 -0.13429 0.00000 0.00000 0.00000 0.88840 0.00000 0.00000 0.88840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69767 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29433E+00 :EFG003: EFG = 0.40053 *10**21 V / m**2 V20 TOT/SRF= -0.14429 0.00150 V22 TOT/SRF= -0.31721 -0.00621 V22M TOT/SRF= 0.00244 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23390 0.00244 0.00000 -0.23391 0.00000 0.00000 0.00244 0.40052 0.00000 0.00000 0.40053 0.00000 0.00000 0.00000 -0.16661 0.00000 0.00000 -0.16661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0038 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16804 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17372E+00 :EFG004: EFG = -8.83308 *10**21 V / m**2 V20 TOT/SRF= 3.84581 0.02145 V22 TOT/SRF= -6.61270 -0.03674 V22M TOT/SRF= 0.00549 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83308 0.00549 0.00000 -8.83308 0.00000 0.00000 0.00549 4.39232 0.00000 0.00000 4.39232 0.00000 0.00000 0.00000 4.44076 0.00000 0.00000 4.44076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.408 -456.408 0.177 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754121E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437444E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156878E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156878E-04 :DEN : DENSITY INTEGRALS = -24452.63361608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35680 -0.35680 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35680 -0.77816 v5,v5c,v5x -1.13496 -0.35680 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835712 -3.3829127 -3.3816517 -3.3810194 -3.3777899 :EIG00006: -3.3772686 -3.3758601 -3.3753773 -3.3728167 -3.3722407 :EIG00011: -3.3718647 -3.3713187 -2.0353623 -2.0353066 -2.0351707 :EIG00016: -2.0351452 -2.0351387 -2.0350848 -2.0350238 -2.0350199 :EIG00021: -2.0350122 -2.0350061 -2.0347851 -2.0347824 -2.0342866 :EIG00026: -2.0342729 -2.0342006 -2.0340655 -2.0340329 -2.0339806 :EIG00031: -2.0339062 -2.0338901 -1.4883349 -1.4787860 -0.4311352 :EIG00036: -0.4305626 -0.4255435 -0.3860086 -0.3803803 -0.3803542 :EIG00041: -0.3409469 -0.2409473 -0.2235818 -0.2037001 0.1554877 :EIG00046: 0.1717919 0.1822134 0.2747933 0.2867052 0.2880800 :EIG00051: 0.2957575 0.2992629 0.3261020 0.3389789 0.3549420 :EIG00056: 0.3552018 0.3709491 0.3717283 0.3841688 0.3885122 :EIG00061: 0.4294006 0.4316556 0.4344736 0.4410873 0.4532866 :EIG00066: 0.4553410 0.4728975 0.4736561 0.4925024 0.4935917 :EIG00071: 0.5150633 0.5366349 0.5461256 0.5881706 0.6941589 :EIG00076: 0.7003757 0.7013265 0.7539813 0.7670915 0.8230903 :EIG00081: 0.8282167 0.8540859 0.8794811 0.9341923 0.9344416 :EIG00086: 0.9370816 0.9404926 0.9516083 0.9726024 0.9808244 :EIG00091: 1.0273299 1.0995302 1.0996262 1.1025669 1.1053855 :EIG00096: 1.1241669 1.1334843 1.1537596 1.1546836 1.1563746 :EIG00101: 1.1597938 1.1621419 1.1621642 1.1742785 1.1778585 :EIG00106: 1.1808237 1.1889014 1.2082702 1.2085405 1.2378500 :EIG00111: 1.2605274 1.2727840 1.3129400 1.3777147 1.3777152 :EIG00116: 1.4451283 1.4466664 1.4823226 1.5006342 1.5060587 :EIG00121: 1.5098395 1.5309153 1.5425255 1.5609711 1.5612788 :EIG00126: 1.5636068 1.6006269 1.6141045 1.6342873 1.6399907 :EIG00131: 1.7238721 1.7310762 1.7606965 1.7962821 1.8692633 :EIG00136: 1.8803177 1.9238445 1.9356118 1.9373216 1.9982132 :EIG00141: 1.9983556 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387462 0.417780 2.00000000 :BAN00061: 61 0.400102 0.432641 2.00000000 :BAN00062: 62 0.414679 0.435466 2.00000000 :BAN00063: 63 0.416834 0.449733 2.00000000 :BAN00064: 64 0.418066 0.455025 2.00000000 :BAN00065: 65 0.425831 0.469950 2.00000000 :BAN00066: 66 0.427291 0.472993 2.00000000 :BAN00067: 67 0.437250 0.480251 2.00000000 :BAN00068: 68 0.437889 0.496128 1.93511166 :BAN00069: 69 0.478370 0.569951 0.06314052 :BAN00070: 70 0.483821 0.574823 0.00174782 :BAN00071: 71 0.508414 0.598987 0.00000000 :BAN00072: 72 0.515047 0.605177 0.00000000 :BAN00073: 73 0.536046 0.632289 0.00000000 :BAN00074: 74 0.546271 0.634618 0.00000000 :BAN00075: 75 0.585417 0.694159 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48452 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186452 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3264 0.0263 2.1512 2.1554 2.1233 1.1424 1.0628 1.0358 1.1017 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2508 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70087 0.29842 0.40245 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0783 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0027 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63979 -0.84105 1.48084 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811552 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586910.0170 0.0103 0.5289 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5695 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20765 2.71751 0.48847 -0.28081 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77958 -0.83675 4.41122 4.36836 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.895714012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137646519 Ry :2S 001: 2S -59.077519539 Ry :2PP001: 2P* -50.878814576 Ry :2P 001: 2P -49.963671657 Ry :3S 001: 3S -5.841872187 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137467943 Ry :2S 002: 2S -59.077272419 Ry :2PP002: 2P* -50.878576874 Ry :2P 002: 2P -49.963433147 Ry :3S 002: 3S -5.841574633 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.377 390.377 0.123 0.000 :1S 003: 1S -858.597156139 Ry :2S 003: 2S -108.076743486 Ry :2PP003: 2P* -96.557242141 Ry :2P 003: 2P -93.875474951 Ry :3S 003: 3S -12.950694885 Ry :3PP003: 3P* -9.080283092 Ry :3P 003: 3P -8.710287144 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446417886 Ry :2S 004: 2S -430.952593802 Ry :2PP004: 2P* -406.070538500 Ry :2P 004: 2P -378.049308474 Ry :3S 004: 3S -90.137445741 Ry :3PP004: 3P* -79.675003651 Ry :3P 004: 3P -74.261538098 Ry :3DD004: 3D* -55.838402743 Ry :3D 004: 3D -54.683106690 Ry :4S 004: 4S -16.849849180 Ry :4PP004: 4P* -13.046347693 Ry :4P 004: 4P -11.908865275 Ry :4DD004: 4D* -5.687573761 Ry :4D 004: 4D -5.494475308 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098602 0.000000 14798.374872 14804.473474 :RTO002: 2 6.096102 0.000000 14798.375961 14804.472063 :RTO003: 3 40.480778 0.000000 34820.810528 34861.291306 :RTO004: 4 272.513412 0.000000 320142.194604 320414.708016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4082380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431403 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112395 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93455 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4184490 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118446 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090952 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004712 :DIS : CHARGE DISTANCE ( 0.0108459 for atom 1 spin 1) 0.0043026 :BIG check (qbig,qrms,qtot) 0.362D-02 0.449D-02 0.430D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59432 DISTAN 0.208D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.582D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.296D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Bounds 0.909D-01 0.200D+00 0.100D+03 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 2.958 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.909D-01 0.657D-03 :DIRP : |BROYD|= 0.140D-04 |PRATT|= 0.449D-02 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.272D-04 |PRATT|= 0.139D-01 ANGLE= 65.6 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4184616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547761 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550615 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118434 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95904401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.032 -66.031 0.300 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.300 0.000 -66.031 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.300000000 0.000000000 -66.031000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.02598 *10**21 V / m**2 V20 TOT/SRF= 0.88852 -0.02699 V22 TOT/SRF= -0.34884 -0.00154 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86183 0.00000 0.00000 -0.86183 0.00000 0.00000 0.00000 -0.16415 0.00000 0.00000 -0.16415 0.00000 0.00000 0.00000 1.02598 0.00000 0.00000 1.02598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.68001 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88834 *10**21 V / m**2 V20 TOT/SRF= 0.76933 -0.02745 V22 TOT/SRF= -0.30993 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75410 0.00000 0.00000 -0.75410 0.00000 0.00000 0.00000 -0.13424 0.00000 0.00000 -0.13424 0.00000 0.00000 0.00000 0.88834 0.00000 0.00000 0.88834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69777 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29433E+00 :EFG003: EFG = 0.40055 *10**21 V / m**2 V20 TOT/SRF= -0.14432 0.00150 V22 TOT/SRF= -0.31722 -0.00621 V22M TOT/SRF= 0.00245 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23390 0.00245 0.00000 -0.23391 0.00000 0.00000 0.00245 0.40054 0.00000 0.00000 0.40055 0.00000 0.00000 0.00000 -0.16664 0.00000 0.00000 -0.16664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0039 0.0000 -0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16792 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17372E+00 :EFG004: EFG = -8.83310 *10**21 V / m**2 V20 TOT/SRF= 3.84579 0.02145 V22 TOT/SRF= -6.61273 -0.03674 V22M TOT/SRF= 0.00552 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83310 0.00552 0.00000 -8.83310 0.00000 0.00000 0.00552 4.39237 0.00000 0.00000 4.39237 0.00000 0.00000 0.00000 4.44073 0.00000 0.00000 4.44073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.405 -456.405 0.176 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750968E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750968E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754123E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437442E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437442E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156878E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156878E-04 :DEN : DENSITY INTEGRALS = -24452.63358604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35680 -0.35680 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60375 -0.60375 :VZERO:v0,v0c,v0x -1.13496 -0.35680 -0.77816 v5,v5c,v5x -1.13496 -0.35680 -0.77816 :VZERY:v0,v0c,v0x -1.41334 -0.60375 -0.80959 v5,v5c,v5x -1.41334 -0.60375 -0.80959 :VZERX:v0,v0c,v0x -0.46406 0.19276 -0.65682 v5,v5c,v5x -0.46406 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835710 -3.3829126 -3.3816518 -3.3810194 -3.3777897 :EIG00006: -3.3772686 -3.3758602 -3.3753774 -3.3728169 -3.3722409 :EIG00011: -3.3718645 -3.3713185 -2.0353626 -2.0353069 -2.0351710 :EIG00016: -2.0351455 -2.0351390 -2.0350852 -2.0350241 -2.0350203 :EIG00021: -2.0350125 -2.0350064 -2.0347854 -2.0347828 -2.0342870 :EIG00026: -2.0342732 -2.0342010 -2.0340659 -2.0340332 -2.0339809 :EIG00031: -2.0339065 -2.0338905 -1.4883348 -1.4787859 -0.4311350 :EIG00036: -0.4305625 -0.4255433 -0.3860085 -0.3803801 -0.3803541 :EIG00041: -0.3409466 -0.2409470 -0.2235816 -0.2036999 0.1554879 :EIG00046: 0.1717922 0.1822136 0.2747935 0.2867054 0.2880801 :EIG00051: 0.2957578 0.2992632 0.3261022 0.3389791 0.3549422 :EIG00056: 0.3552020 0.3709492 0.3717285 0.3841689 0.3885124 :EIG00061: 0.4294008 0.4316558 0.4344737 0.4410874 0.4532867 :EIG00066: 0.4553409 0.4728976 0.4736563 0.4925026 0.4935918 :EIG00071: 0.5150634 0.5366350 0.5461257 0.5881709 0.6941591 :EIG00076: 0.7003759 0.7013267 0.7539816 0.7670917 0.8230905 :EIG00081: 0.8282170 0.8540862 0.8794814 0.9341925 0.9344418 :EIG00086: 0.9370819 0.9404929 0.9516085 0.9726026 0.9808247 :EIG00091: 1.0273302 1.0995303 1.0996263 1.1025671 1.1053858 :EIG00096: 1.1241670 1.1334844 1.1537597 1.1546838 1.1563747 :EIG00101: 1.1597939 1.1621420 1.1621643 1.1742787 1.1778586 :EIG00106: 1.1808238 1.1889015 1.2082705 1.2085408 1.2378501 :EIG00111: 1.2605277 1.2727842 1.3129403 1.3777149 1.3777154 :EIG00116: 1.4451285 1.4466667 1.4823229 1.5006345 1.5060590 :EIG00121: 1.5098398 1.5309156 1.5425258 1.5609714 1.5612791 :EIG00126: 1.5636071 1.6006272 1.6141047 1.6342875 1.6399909 :EIG00131: 1.7238724 1.7310764 1.7606968 1.7962824 1.8692636 :EIG00136: 1.8803180 1.9238448 1.9356121 1.9373219 1.9982135 :EIG00141: 1.9983560 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387463 0.417780 2.00000000 :BAN00061: 61 0.400102 0.432642 2.00000000 :BAN00062: 62 0.414679 0.435466 2.00000000 :BAN00063: 63 0.416834 0.449733 2.00000000 :BAN00064: 64 0.418066 0.455025 2.00000000 :BAN00065: 65 0.425831 0.469950 2.00000000 :BAN00066: 66 0.427291 0.472993 2.00000000 :BAN00067: 67 0.437250 0.480251 2.00000000 :BAN00068: 68 0.437889 0.496129 1.93511173 :BAN00069: 69 0.478370 0.569951 0.06314040 :BAN00070: 70 0.483821 0.574824 0.00174787 :BAN00071: 71 0.508414 0.598987 0.00000000 :BAN00072: 72 0.515047 0.605177 0.00000000 :BAN00073: 73 0.536046 0.632289 0.00000000 :BAN00074: 74 0.546271 0.634618 0.00000000 :BAN00075: 75 0.585418 0.694159 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48452 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3264 0.0263 2.1512 2.1554 2.1233 1.1424 1.0628 1.0358 1.1017 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2508 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70093 0.29856 0.40237 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0783 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3385 0.0755 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0027 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63977 -0.84109 1.48086 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811552 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586910.0170 0.0103 0.5289 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5695 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20765 2.71750 0.48846 -0.28081 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77959 -0.83674 4.41123 4.36837 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.895715149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137645626 Ry :2S 001: 2S -59.077519231 Ry :2PP001: 2P* -50.878814189 Ry :2P 001: 2P -49.963671277 Ry :3S 001: 3S -5.841872254 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137466852 Ry :2S 002: 2S -59.077271786 Ry :2PP002: 2P* -50.878576173 Ry :2P 002: 2P -49.963432451 Ry :3S 002: 3S -5.841574512 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.375 390.375 0.124 0.000 :1S 003: 1S -858.597157109 Ry :2S 003: 2S -108.076744307 Ry :2PP003: 2P* -96.557242992 Ry :2P 003: 2P -93.875475799 Ry :3S 003: 3S -12.950695269 Ry :3PP003: 3P* -9.080283471 Ry :3P 003: 3P -8.710287512 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446418010 Ry :2S 004: 2S -430.952593903 Ry :2PP004: 2P* -406.070538605 Ry :2P 004: 2P -378.049308577 Ry :3S 004: 3S -90.137445827 Ry :3PP004: 3P* -79.675003737 Ry :3P 004: 3P -74.261538184 Ry :3DD004: 3D* -55.838402829 Ry :3D 004: 3D -54.683106776 Ry :4S 004: 4S -16.849849261 Ry :4PP004: 4P* -13.046347772 Ry :4P 004: 4P -11.908865353 Ry :4DD004: 4D* -5.687573832 Ry :4D 004: 4D -5.494475377 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098601 0.000000 14798.374862 14804.473463 :RTO002: 2 6.096102 0.000000 14798.375948 14804.472051 :RTO003: 3 40.480784 0.000000 34820.810542 34861.291326 :RTO004: 4 272.513424 0.000000 320142.194607 320414.708031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4082319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431403 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93455 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4184616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547761 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0550615 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8118434 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0572446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004705 :DIS : CHARGE DISTANCE ( 0.0108421 for atom 1 spin 1) 0.0043013 :BIG check (qbig,qrms,qtot) 0.361D-02 0.448D-02 0.430D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59434 DISTAN 0.208D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.582D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.292D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Bounds 0.909D-01 0.200D+00 0.475D+02 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 2.915 RED 1.000 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.909D-01 0.211D-02 :DIRP : |BROYD|= 0.779D-03 |PRATT|= 0.442D-02 ANGLE= 7.2 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.139D-01 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4190085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0549984 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8117964 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95904483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.031 -66.030 0.300 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.300 0.000 -66.030 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.300000000 0.000000000 -66.030000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51352E+00 :EFG001: EFG = 1.02471 *10**21 V / m**2 V20 TOT/SRF= 0.88742 -0.02699 V22 TOT/SRF= -0.34690 -0.00153 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85926 0.00000 0.00000 -0.85926 0.00000 0.00000 0.00000 -0.16545 0.00000 0.00000 -0.16545 0.00000 0.00000 0.00000 1.02471 0.00000 0.00000 1.02471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.67708 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51367E+00 :EFG002: EFG = 0.88805 *10**21 V / m**2 V20 TOT/SRF= 0.76907 -0.02745 V22 TOT/SRF= -0.31005 -0.00130 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75407 0.00000 0.00000 -0.75407 0.00000 0.00000 0.00000 -0.13398 0.00000 0.00000 -0.13398 0.00000 0.00000 0.00000 0.88805 0.00000 0.00000 0.88805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69826 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29435E+00 :EFG003: EFG = 0.40150 *10**21 V / m**2 V20 TOT/SRF= -0.14559 0.00150 V22 TOT/SRF= -0.31743 -0.00621 V22M TOT/SRF= 0.00236 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23337 0.00236 0.00000 -0.23338 0.00000 0.00000 0.00236 0.40149 0.00000 0.00000 0.40150 0.00000 0.00000 0.00000 -0.16812 0.00000 0.00000 -0.16812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0037 0.0000 -0.0037 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.16255 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17373E+00 :EFG004: EFG = -8.83376 *10**21 V / m**2 V20 TOT/SRF= 3.84543 0.02145 V22 TOT/SRF= -6.61360 -0.03675 V22M TOT/SRF= 0.00587 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83376 0.00587 0.00000 -8.83376 0.00000 0.00000 0.00587 4.39344 0.00000 0.00000 4.39344 0.00000 0.00000 0.00000 4.44032 0.00000 0.00000 4.44032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.360 -456.360 0.199 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754141E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437551E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437551E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157239E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157239E-04 :DEN : DENSITY INTEGRALS = -24452.63520081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35683 -0.35683 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60377 -0.60377 :VZERO:v0,v0c,v0x -1.13500 -0.35683 -0.77817 v5,v5c,v5x -1.13500 -0.35683 -0.77817 :VZERY:v0,v0c,v0x -1.41337 -0.60377 -0.80960 v5,v5c,v5x -1.41337 -0.60377 -0.80960 :VZERX:v0,v0c,v0x -0.46407 0.19276 -0.65682 v5,v5c,v5x -0.46407 0.19276 -0.65682 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835785 -3.3829211 -3.3816666 -3.3810343 -3.3777972 :EIG00006: -3.3772773 -3.3758752 -3.3753925 -3.3728235 -3.3722475 :EIG00011: -3.3718734 -3.3713274 -2.0353538 -2.0352975 -2.0351622 :EIG00016: -2.0351366 -2.0351302 -2.0350759 -2.0350147 -2.0350110 :EIG00021: -2.0350031 -2.0349969 -2.0347762 -2.0347735 -2.0342778 :EIG00026: -2.0342642 -2.0341920 -2.0340569 -2.0340237 -2.0339716 :EIG00031: -2.0338971 -2.0338809 -1.4883240 -1.4787752 -0.4311217 :EIG00036: -0.4305502 -0.4255295 -0.3859954 -0.3803674 -0.3803425 :EIG00041: -0.3409322 -0.2409326 -0.2235676 -0.2036865 0.1555001 :EIG00046: 0.1718053 0.1822236 0.2747970 0.2867101 0.2880819 :EIG00051: 0.2957726 0.2992757 0.3260985 0.3389857 0.3549508 :EIG00056: 0.3552095 0.3709506 0.3717295 0.3841661 0.3885141 :EIG00061: 0.4294034 0.4316696 0.4344726 0.4410846 0.4532832 :EIG00066: 0.4553323 0.4728879 0.4736579 0.4925054 0.4935915 :EIG00071: 0.5150550 0.5366286 0.5461234 0.5881888 0.6941705 :EIG00076: 0.7003843 0.7013336 0.7539981 0.7671020 0.8231047 :EIG00081: 0.8282297 0.8540976 0.8794895 0.9342071 0.9344563 :EIG00086: 0.9370972 0.9405074 0.9516239 0.9726172 0.9808364 :EIG00091: 1.0273459 1.0995427 1.0996389 1.1025811 1.1054007 :EIG00096: 1.1241785 1.1334969 1.1537710 1.1546945 1.1563865 :EIG00101: 1.1598061 1.1621537 1.1621762 1.1742933 1.1778701 :EIG00106: 1.1808347 1.1889127 1.2082848 1.2085545 1.2378628 :EIG00111: 1.2605442 1.2727979 1.3129555 1.3777280 1.3777289 :EIG00116: 1.4451434 1.4466810 1.4823381 1.5006496 1.5060744 :EIG00121: 1.5098558 1.5309297 1.5425417 1.5609859 1.5612934 :EIG00126: 1.5636186 1.6006418 1.6141195 1.6343013 1.6400042 :EIG00131: 1.7238887 1.7310917 1.7607122 1.7962984 1.8692806 :EIG00136: 1.8803340 1.9238599 1.9356296 1.9373373 1.9982291 :EIG00141: 1.9983717 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387460 0.417781 2.00000000 :BAN00061: 61 0.400103 0.432639 2.00000000 :BAN00062: 62 0.414677 0.435469 2.00000000 :BAN00063: 63 0.416830 0.449726 2.00000000 :BAN00064: 64 0.418060 0.455016 2.00000000 :BAN00065: 65 0.425828 0.469953 2.00000000 :BAN00066: 66 0.427289 0.472983 2.00000000 :BAN00067: 67 0.437248 0.480247 2.00000000 :BAN00068: 68 0.437889 0.496129 1.93509338 :BAN00069: 69 0.478371 0.569960 0.06314152 :BAN00070: 70 0.483822 0.574832 0.00174792 :BAN00071: 71 0.508418 0.598995 0.00000000 :BAN00072: 72 0.515038 0.605185 0.00000000 :BAN00073: 73 0.536044 0.632295 0.00000000 :BAN00074: 74 0.546265 0.634623 0.00000000 :BAN00075: 75 0.585421 0.694171 0.00000000 Energy to separate low and high energystates: 0.10550 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48452 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.186687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3266 0.0263 2.1512 2.1554 2.1233 1.1425 1.0628 1.0359 1.1018 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3680 0.2886 5.2510 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.70447 0.30044 0.40403 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0784 0.0263 2.1549 2.1502 2.1208 1.4397 1.2892 1.5106 1.3981 1.4407 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3386 0.0756 -0.2822 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0028 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63942 -0.84130 1.48072 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811512 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586910.0170 0.0103 0.5288 0.5276 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3871 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5694 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20728 2.71766 0.48802 -0.28074 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058725 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7514 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1991 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78004 -0.83669 4.41132 4.36872 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.895143873 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137644588 Ry :2S 001: 2S -59.077527790 Ry :2PP001: 2P* -50.878821470 Ry :2P 001: 2P -49.963678668 Ry :3S 001: 3S -5.841883867 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137474556 Ry :2S 002: 2S -59.077284073 Ry :2PP002: 2P* -50.878587865 Ry :2P 002: 2P -49.963444193 Ry :3S 002: 3S -5.841585062 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.351 390.351 0.107 0.000 :1S 003: 1S -858.597146758 Ry :2S 003: 2S -108.076733759 Ry :2PP003: 2P* -96.557232421 Ry :2P 003: 2P -93.875465232 Ry :3S 003: 3S -12.950686482 Ry :3PP003: 3P* -9.080274637 Ry :3P 003: 3P -8.710278691 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446409566 Ry :2S 004: 2S -430.952585704 Ry :2PP004: 2P* -406.070530363 Ry :2P 004: 2P -378.049300350 Ry :3S 004: 3S -90.137438183 Ry :3PP004: 3P* -79.674996057 Ry :3P 004: 3P -74.261530544 Ry :3DD004: 3D* -55.838395086 Ry :3D 004: 3D -54.683099045 Ry :4S 004: 4S -16.849842388 Ry :4PP004: 4P* -13.046340890 Ry :4P 004: 4P -11.908858472 Ry :4DD004: 4D* -5.687566845 Ry :4D 004: 4D -5.494468380 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098636 0.000000 14798.374789 14804.473426 :RTO002: 2 6.096131 0.000000 14798.376000 14804.472131 :RTO003: 3 40.480861 0.000000 34820.810514 34861.291375 :RTO004: 4 272.513561 0.000000 320142.194528 320414.708088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4077715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0432953 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8111994 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93456 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4190085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0549984 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8117964 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0106480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0089269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005411 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004494 :DIS : CHARGE DISTANCE ( 0.0106480 for atom 1 spin 1) 0.0042213 :BIG check (qbig,qrms,qtot) 0.355D-02 0.440D-02 0.422D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59543 DISTAN 0.204D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.571D-01 % :REDuction and DMIX in Broyd: 1.0912 0.2000 :INFO : Dynamic rescale 0.286D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Bounds 0.926D-01 0.200D+00 0.178D+02 0.926D-01 :DIRM : MEMORY 8/8 RESCALE 2.862 RED 0.982 PRED 0.002 NEXT 0.006 :INFO : DMIXM and Projections 0.926D-01 0.561D-02 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.434D-02 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.319D-02 |PRATT|= 0.138D-01 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4205699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0548158 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116610 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95912063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.010 -66.009 0.306 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.306 0.000 -66.009 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.306000000 0.000000000 -66.009000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51356E+00 :EFG001: EFG = 1.02156 *10**21 V / m**2 V20 TOT/SRF= 0.88470 -0.02701 V22 TOT/SRF= -0.34182 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85260 0.00000 0.00000 -0.85260 0.00000 0.00000 0.00000 -0.16896 0.00000 0.00000 -0.16896 0.00000 0.00000 0.00000 1.02156 0.00000 0.00000 1.02156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.66922 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51372E+00 :EFG002: EFG = 0.88791 *10**21 V / m**2 V20 TOT/SRF= 0.76896 -0.02747 V22 TOT/SRF= -0.31029 -0.00129 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75424 0.00000 0.00000 -0.75424 0.00000 0.00000 0.00000 -0.13367 0.00000 0.00000 -0.13367 0.00000 0.00000 0.00000 0.88791 0.00000 0.00000 0.88791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69891 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.40410 *10**21 V / m**2 V20 TOT/SRF= -0.14920 0.00149 V22 TOT/SRF= -0.31796 -0.00621 V22M TOT/SRF= 0.00206 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23181 0.00206 0.00000 -0.23182 0.00000 0.00000 0.00206 0.40410 0.00000 0.00000 0.40410 0.00000 0.00000 0.00000 -0.17228 0.00000 0.00000 -0.17228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0032 0.0000 -0.0032 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.2 :ETA003: ASYMM. ETA = 0.14733 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17379E+00 :EFG004: EFG = -8.83558 *10**21 V / m**2 V20 TOT/SRF= 3.84455 0.02144 V22 TOT/SRF= -6.61592 -0.03676 V22M TOT/SRF= 0.00655 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83557 0.00655 0.00000 -8.83558 0.00000 0.00000 0.00655 4.39628 0.00000 0.00000 4.39628 0.00000 0.00000 0.00000 4.43930 0.00000 0.00000 4.43930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00487 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.270 -456.270 0.238 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754166E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437912E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3437912E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2158319E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2158319E-04 :DEN : DENSITY INTEGRALS = -24452.63901940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35692 -0.35692 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60382 -0.60382 :VZERO:v0,v0c,v0x -1.13513 -0.35692 -0.77821 v5,v5c,v5x -1.13513 -0.35692 -0.77821 :VZERY:v0,v0c,v0x -1.41345 -0.60382 -0.80963 v5,v5c,v5x -1.41345 -0.60382 -0.80963 :VZERX:v0,v0c,v0x -0.46408 0.19276 -0.65684 v5,v5c,v5x -0.46408 0.19276 -0.65684 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836043 -3.3829489 -3.3817121 -3.3810798 -3.3778231 :EIG00006: -3.3773057 -3.3759213 -3.3754385 -3.3728483 -3.3722722 :EIG00011: -3.3719044 -3.3713585 -2.0353324 -2.0352746 -2.0351408 :EIG00016: -2.0351153 -2.0351088 -2.0350534 -2.0349918 -2.0349884 :EIG00021: -2.0349802 -2.0349740 -2.0347536 -2.0347510 -2.0342556 :EIG00026: -2.0342422 -2.0341704 -2.0340352 -2.0340004 -2.0339489 :EIG00031: -2.0338741 -2.0338578 -1.4882892 -1.4787408 -0.4310802 :EIG00036: -0.4305111 -0.4254874 -0.3859549 -0.3803275 -0.3803053 :EIG00041: -0.3408925 -0.2408930 -0.2235294 -0.2036493 0.1555332 :EIG00046: 0.1718417 0.1822503 0.2748053 0.2867204 0.2880841 :EIG00051: 0.2958145 0.2993102 0.3260852 0.3390026 0.3549729 :EIG00056: 0.3552287 0.3709518 0.3717286 0.3841547 0.3885153 :EIG00061: 0.4294078 0.4317080 0.4344651 0.4410744 0.4532684 :EIG00066: 0.4553039 0.4728574 0.4736608 0.4925103 0.4935876 :EIG00071: 0.5150279 0.5366071 0.5461130 0.5882421 0.6942021 :EIG00076: 0.7004064 0.7013518 0.7540448 0.7671308 0.8231463 :EIG00081: 0.8282664 0.8541287 0.8795110 0.9342500 0.9344988 :EIG00086: 0.9371424 0.9405499 0.9516708 0.9726599 0.9808687 :EIG00091: 1.0273939 1.0995814 1.0996782 1.1026246 1.1054425 :EIG00096: 1.1242145 1.1335361 1.1538077 1.1547277 1.1564242 :EIG00101: 1.1598444 1.1621903 1.1622133 1.1743372 1.1779071 :EIG00106: 1.1808704 1.1889486 1.2083251 1.2085932 1.2379017 :EIG00111: 1.2605914 1.2728366 1.3130002 1.3777665 1.3777682 :EIG00116: 1.4451861 1.4467212 1.4823814 1.5006917 1.5061191 :EIG00121: 1.5099008 1.5309693 1.5425871 1.5610285 1.5613354 :EIG00126: 1.5636497 1.6006826 1.6141632 1.6343390 1.6400406 :EIG00131: 1.7239356 1.7311361 1.7607560 1.7963429 1.8693287 :EIG00136: 1.8803788 1.9239039 1.9356793 1.9373813 1.9982732 :EIG00141: 1.9984162 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387447 0.417778 2.00000000 :BAN00061: 61 0.400103 0.432629 2.00000000 :BAN00062: 62 0.414667 0.435476 2.00000000 :BAN00063: 63 0.416814 0.449701 2.00000000 :BAN00064: 64 0.418040 0.454988 2.00000000 :BAN00065: 65 0.425817 0.469960 2.00000000 :BAN00066: 66 0.427278 0.472952 2.00000000 :BAN00067: 67 0.437239 0.480233 2.00000000 :BAN00068: 68 0.437884 0.496130 1.93506618 :BAN00069: 69 0.478371 0.569984 0.06318090 :BAN00070: 70 0.483823 0.574857 0.00175292 :BAN00071: 71 0.508425 0.599017 0.00000000 :BAN00072: 72 0.515011 0.605208 0.00000000 :BAN00073: 73 0.536034 0.632308 0.00000000 :BAN00074: 74 0.546244 0.634636 0.00000000 :BAN00075: 75 0.585429 0.694202 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.187387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4299 5.3273 0.0263 2.1512 2.1554 2.1233 1.1426 1.0629 1.0361 1.1020 0.9837 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2529 0.3679 0.2886 5.2517 0.4252 0.0201 0.3304 VXX VYY VZZ UP TO R :VZZ001: -0.71348 0.30573 0.40775 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.930153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0787 0.0263 2.1549 2.1502 2.1208 1.4398 1.2892 1.5107 1.3982 1.4408 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0619 -3.3386 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2548 0.3639 0.2894 7.0031 0.4004 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.63826 -0.84143 1.47969 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.586810.0170 0.0103 0.5288 0.5275 0.5305 2.0046 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0345 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2857 1.5693 0.2900 0.0574 0.3940 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20626 2.71813 0.48683 -0.28057 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058652 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2043 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2803 0.1902 0.2848 0.1990 0.3433 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78129 -0.83658 4.41160 4.36969 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.893855272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137656454 Ry :2S 001: 2S -59.077562359 Ry :2PP001: 2P* -50.878853068 Ry :2P 001: 2P -49.963710519 Ry :3S 001: 3S -5.841921689 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137503728 Ry :2S 002: 2S -59.077324531 Ry :2PP002: 2P* -50.878626883 Ry :2P 002: 2P -49.963483331 Ry :3S 002: 3S -5.841619237 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.303 390.303 0.075 0.000 :1S 003: 1S -858.597125884 Ry :2S 003: 2S -108.076710922 Ry :2PP003: 2P* -96.557209774 Ry :2P 003: 2P -93.875442563 Ry :3S 003: 3S -12.950665555 Ry :3PP003: 3P* -9.080253555 Ry :3P 003: 3P -8.710257588 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446381822 Ry :2S 004: 2S -430.952558779 Ry :2PP004: 2P* -406.070503303 Ry :2P 004: 2P -378.049273340 Ry :3S 004: 3S -90.137412632 Ry :3PP004: 3P* -79.674970416 Ry :3P 004: 3P -74.261504998 Ry :3DD004: 3D* -55.838369305 Ry :3D 004: 3D -54.683073292 Ry :4S 004: 4S -16.849818526 Ry :4PP004: 4P* -13.046316984 Ry :4P 004: 4P -11.908834548 Ry :4DD004: 4D* -5.687542597 Ry :4D 004: 4D -5.494444095 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098745 0.000000 14798.374727 14804.473471 :RTO002: 2 6.096230 0.000000 14798.376189 14804.472419 :RTO003: 3 40.481124 0.000000 34820.810534 34861.291658 :RTO004: 4 272.513750 0.000000 320142.194341 320414.708091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4063740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0437658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8110825 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0565824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93460 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4205699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0548158 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8116610 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0100681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0084256 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005198 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004010 :DIS : CHARGE DISTANCE ( 0.0100681 for atom 1 spin 1) 0.0039869 :BIG check (qbig,qrms,qtot) 0.336D-02 0.416D-02 0.399D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.59865 DISTAN 0.193D-01 % :CHARG: CLM CHARGE TOTAL 4.25537 DISTAN 0.540D-01 % :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.294D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Bounds 0.979D-01 0.200D+00 0.157D+01 0.979D-01 :DIRM : MEMORY 8/8 RESCALE 2.943 RED 0.945 PRED 0.006 NEXT 0.064 :INFO : DMIXM and Projections 0.979D-01 0.636D-01 :DIRP : |BROYD|= 0.399D-01 |PRATT|= 0.447D-02 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.562D-01 |PRATT|= 0.139D-01 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4476782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0516407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092964 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0548549 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95935067 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.968 -65.967 0.313 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.313 0.000 -65.967 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.313000000 0.000000000 -65.967000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51434E+00 :EFG001: EFG = 0.96820 *10**21 V / m**2 V20 TOT/SRF= 0.83849 -0.02723 V22 TOT/SRF= -0.25770 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74180 0.00000 0.00000 -0.74180 0.00000 0.00000 0.00000 -0.22640 0.00000 0.00000 -0.22640 0.00000 0.00000 0.00000 0.96820 0.00000 0.00000 0.96820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.53233 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.89126 *10**21 V / m**2 V20 TOT/SRF= 0.77186 -0.02767 V22 TOT/SRF= -0.31567 -0.00120 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76131 0.00000 0.00000 -0.76131 0.00000 0.00000 0.00000 -0.12996 0.00000 0.00000 -0.12996 0.00000 0.00000 0.00000 0.89126 0.00000 0.00000 0.89126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70837 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29536E+00 :EFG003: EFG = 0.45086 *10**21 V / m**2 V20 TOT/SRF= -0.21288 0.00131 V22 TOT/SRF= -0.32792 -0.00622 V22M TOT/SRF= -0.00460 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20501 -0.00460 0.00000 -0.20504 0.00000 0.00000 -0.00460 0.45083 0.00000 0.00000 0.45086 0.00000 0.00000 0.00000 -0.24581 0.00000 0.00000 -0.24581 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0070 0.0000 0.0070 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.09043 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17473E+00 :EFG004: EFG = -8.86525 *10**21 V / m**2 V20 TOT/SRF= 3.82991 0.02140 V22 TOT/SRF= -6.65404 -0.03699 V22M TOT/SRF= 0.01303 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86524 0.01303 0.00000 -8.86525 0.00000 0.00000 0.01303 4.44284 0.00000 0.00000 4.44285 0.00000 0.00000 0.00000 4.42240 0.00000 0.00000 4.42240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.910 -454.910 0.730 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754093E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3444776E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3444776E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2178429E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2178429E-04 :DEN : DENSITY INTEGRALS = -24452.69921277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35859 -0.35859 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35859 -0.77877 v5,v5c,v5x -1.13736 -0.35859 -0.77877 :VZERY:v0,v0c,v0x -1.41480 -0.60468 -0.81013 v5,v5c,v5x -1.41480 -0.60468 -0.81013 :VZERX:v0,v0c,v0x -0.46432 0.19280 -0.65711 v5,v5c,v5x -0.46432 0.19280 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840845 -3.3834473 -3.3825255 -3.3818943 -3.3783064 :EIG00006: -3.3778119 -3.3767250 -3.3762427 -3.3733252 -3.3727483 :EIG00011: -3.3724649 -3.3719212 -2.0349912 -2.0349072 -2.0347997 :EIG00016: -2.0347743 -2.0347678 -2.0346928 -2.0346287 -2.0346238 :EIG00021: -2.0346130 -2.0346068 -2.0343933 -2.0343906 -2.0339006 :EIG00026: -2.0338918 -2.0338248 -2.0336888 -2.0336276 -2.0335855 :EIG00031: -2.0335062 -2.0334858 -1.4876586 -1.4781159 -0.4303354 :EIG00036: -0.4298072 -0.4247380 -0.3852287 -0.3796325 -0.3796104 :EIG00041: -0.3402159 -0.2402150 -0.2228776 -0.2030098 0.1560956 :EIG00046: 0.1724686 0.1827013 0.2749371 0.2868778 0.2881067 :EIG00051: 0.2965409 0.2999007 0.3258370 0.3392829 0.3553395 :EIG00056: 0.3555458 0.3709562 0.3716884 0.3839360 0.3885129 :EIG00061: 0.4294669 0.4323683 0.4343078 0.4408881 0.4529830 :EIG00066: 0.4547892 0.4723134 0.4737044 0.4925758 0.4935079 :EIG00071: 0.5145405 0.5362177 0.5459110 0.5891845 0.6947437 :EIG00076: 0.7007793 0.7016576 0.7548540 0.7676322 0.8238772 :EIG00081: 0.8289082 0.8546619 0.8798758 0.9350042 0.9352455 :EIG00086: 0.9379371 0.9412946 0.9525068 0.9734085 0.9814201 :EIG00091: 1.0282448 1.1002762 1.1003818 1.1034041 1.1061649 :EIG00096: 1.1248598 1.1342413 1.1544699 1.1553195 1.1571040 :EIG00101: 1.1605319 1.1628448 1.1628759 1.1751150 1.1785744 :EIG00106: 1.1815181 1.1895973 1.2090202 1.2092622 1.2385934 :EIG00111: 1.2614142 1.2735060 1.3137819 1.3784402 1.3784574 :EIG00116: 1.4459296 1.4474150 1.4831309 1.5014144 1.5068981 :EIG00121: 1.5106775 1.5316529 1.5433761 1.5617761 1.5620734 :EIG00126: 1.5641807 1.6013852 1.6149305 1.6349808 1.6406627 :EIG00131: 1.7247529 1.7319118 1.7615157 1.7971113 1.8701612 :EIG00136: 1.8811532 1.9246719 1.9365424 1.9381483 1.9990374 :EIG00141: 1.9991871 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387383 0.417712 2.00000000 :BAN00061: 61 0.400075 0.432416 2.00000000 :BAN00062: 62 0.414479 0.435578 2.00000000 :BAN00063: 63 0.416529 0.449251 2.00000000 :BAN00064: 64 0.417662 0.454475 2.00000000 :BAN00065: 65 0.425597 0.469742 2.00000000 :BAN00066: 66 0.427070 0.472404 2.00000000 :BAN00067: 67 0.437068 0.479968 2.00000000 :BAN00068: 68 0.437778 0.496123 1.93444893 :BAN00069: 69 0.478369 0.570399 0.06376470 :BAN00070: 70 0.483825 0.575272 0.00178637 :BAN00071: 71 0.508536 0.599383 0.00000000 :BAN00072: 72 0.514524 0.605591 0.00000000 :BAN00073: 73 0.535835 0.632528 0.00000000 :BAN00074: 74 0.545863 0.634850 0.00000000 :BAN00075: 75 0.585545 0.694744 0.00000000 Energy to separate low and high energystates: 0.10610 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48447 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.199988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4296 5.3401 0.0263 2.1512 2.1553 2.1232 1.1445 1.0649 1.0399 1.1059 0.9849 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3395 0.0758 -0.2814 0.0062 -0.4989 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2533 0.3676 0.2889 5.2644 0.4250 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -0.85958 0.39723 0.46235 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0842 0.0263 2.1548 2.1501 2.1206 1.4410 1.2902 1.5114 1.3996 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3391 0.0757 -0.2814 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2552 0.3635 0.2897 7.0085 0.4002 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.61548 -0.83955 1.45503 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584810.0169 0.0103 0.5281 0.5269 0.5298 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2587 0.0175 -0.3861 9.9597 -2.0342 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2861 1.5673 0.2904 0.0572 0.3938 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19089 2.72474 0.46700 -0.27611 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057369 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6554 1.6431 1.6432 0.0440 0.0405 0.0467 0.0459 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7518 -0.3975 0.0053 -0.2752 0.0009 -0.2761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1899 0.2851 0.1978 0.3432 0.0231 0.3954 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80184 -0.83410 4.41627 4.38557 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.873782053 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137981490 Ry :2S 001: 2S -59.078244404 Ry :2PP001: 2P* -50.879488862 Ry :2P 001: 2P -49.964350255 Ry :3S 001: 3S -5.842617698 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138027242 Ry :2S 002: 2S -59.078033426 Ry :2PP002: 2P* -50.879312244 Ry :2P 002: 2P -49.964170657 Ry :3S 002: 3S -5.842221913 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.581 389.580 -0.411 0.000 :1S 003: 1S -858.596826601 Ry :2S 003: 2S -108.076367334 Ry :2PP003: 2P* -96.556871308 Ry :2P 003: 2P -93.875103474 Ry :3S 003: 3S -12.950334191 Ry :3PP003: 3P* -9.079919353 Ry :3P 003: 3P -8.709922672 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445891547 Ry :2S 004: 2S -430.952082131 Ry :2PP004: 2P* -406.070024586 Ry :2P 004: 2P -378.048795381 Ry :3S 004: 3S -90.136954760 Ry :3PP004: 3P* -79.674511268 Ry :3P 004: 3P -74.261047186 Ry :3DD004: 3D* -55.837908331 Ry :3D 004: 3D -54.682612706 Ry :4S 004: 4S -16.849381543 Ry :4PP004: 4P* -13.045878935 Ry :4P 004: 4P -11.908395754 Ry :4DD004: 4D* -5.687097455 Ry :4D 004: 4D -5.493998190 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100715 0.000000 14798.374771 14804.475486 :RTO002: 2 6.098075 0.000000 14798.379513 14804.477589 :RTO003: 3 40.486059 0.000000 34820.811590 34861.297649 :RTO004: 4 272.516364 0.000000 320142.192062 320414.708427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3816110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0517667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8090431 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0553079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93520 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4476782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0516407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092964 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0548549 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002514 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004544 :DIS : CHARGE DISTANCE ( 0.0004668 for atom 1 spin 1) 0.0003538 :BIG check (qbig,qrms,qtot) 0.156D-03 0.259D-03 0.354D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65988 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.306D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.291D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Bounds 0.200D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 2.905 RED 0.058 PRED 0.064 NEXT 0.904 :INFO : DMIXM and Projections 0.111D+00 0.904D+00 :DIRP : |BROYD|= 0.853D-03 |PRATT|= 0.349D-03 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.912D-03 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4470177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0517020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093249 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0549567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96349122 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.331 -65.330 0.319 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.319 0.000 -65.330 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.319000000 0.000000000 -65.330000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51430E+00 :EFG001: EFG = 0.96949 *10**21 V / m**2 V20 TOT/SRF= 0.83961 -0.02727 V22 TOT/SRF= -0.26267 -0.00104 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74741 0.00000 0.00000 -0.74741 0.00000 0.00000 0.00000 -0.22208 0.00000 0.00000 -0.22208 0.00000 0.00000 0.00000 0.96949 0.00000 0.00000 0.96949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.54186 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51440E+00 :EFG002: EFG = 0.89347 *10**21 V / m**2 V20 TOT/SRF= 0.77377 -0.02769 V22 TOT/SRF= -0.31510 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76184 0.00000 0.00000 -0.76184 0.00000 0.00000 0.00000 -0.13163 0.00000 0.00000 -0.13163 0.00000 0.00000 0.00000 0.89347 0.00000 0.00000 0.89347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70534 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29532E+00 :EFG003: EFG = 0.45001 *10**21 V / m**2 V20 TOT/SRF= -0.21161 0.00131 V22 TOT/SRF= -0.32779 -0.00622 V22M TOT/SRF= -0.00530 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20562 -0.00530 0.00000 -0.20566 0.00000 0.00000 -0.00530 0.44997 0.00000 0.00000 0.45001 0.00000 0.00000 0.00000 -0.24434 0.00000 0.00000 -0.24434 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0081 0.0000 0.0081 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.08595 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17475E+00 :EFG004: EFG = -8.86496 *10**21 V / m**2 V20 TOT/SRF= 3.83062 0.02139 V22 TOT/SRF= -6.65334 -0.03696 V22M TOT/SRF= 0.01030 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86495 0.01030 0.00000 -8.86496 0.00000 0.00000 0.01030 4.44173 0.00000 0.00000 4.44174 0.00000 0.00000 0.00000 4.42322 0.00000 0.00000 4.42322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0008 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00209 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.515 -455.515 0.358 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753737E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445024E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2177630E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2177630E-04 :DEN : DENSITY INTEGRALS = -24452.68894932 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35859 -0.35859 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13734 -0.35859 -0.77875 v5,v5c,v5x -1.13734 -0.35859 -0.77875 :VZERY:v0,v0c,v0x -1.41477 -0.60466 -0.81011 v5,v5c,v5x -1.41477 -0.60466 -0.81011 :VZERX:v0,v0c,v0x -0.46431 0.19280 -0.65711 v5,v5c,v5x -0.46431 0.19280 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841143 -3.3834784 -3.3825403 -3.3819091 -3.3783359 :EIG00006: -3.3778431 -3.3767426 -3.3762603 -3.3733421 -3.3727647 :EIG00011: -3.3725038 -3.3719605 -2.0350531 -2.0349700 -2.0348616 :EIG00016: -2.0348361 -2.0348296 -2.0347550 -2.0346909 -2.0346866 :EIG00021: -2.0346758 -2.0346695 -2.0344554 -2.0344527 -2.0339626 :EIG00026: -2.0339537 -2.0338866 -2.0337506 -2.0336905 -2.0336483 :EIG00031: -2.0335691 -2.0335488 -1.4876294 -1.4780863 -0.4303126 :EIG00036: -0.4297814 -0.4247271 -0.3852085 -0.3796045 -0.3795855 :EIG00041: -0.3402597 -0.2402571 -0.2229223 -0.2030445 0.1560570 :EIG00046: 0.1724397 0.1826632 0.2749052 0.2868411 0.2880754 :EIG00051: 0.2965155 0.2998693 0.3258045 0.3392499 0.3553013 :EIG00056: 0.3555095 0.3709251 0.3716541 0.3839099 0.3884777 :EIG00061: 0.4294427 0.4323324 0.4342781 0.4408635 0.4529505 :EIG00066: 0.4547655 0.4722885 0.4736781 0.4925433 0.4934806 :EIG00071: 0.5145135 0.5361948 0.5458770 0.5891895 0.6947130 :EIG00076: 0.7007507 0.7016314 0.7548258 0.7676164 0.8238719 :EIG00081: 0.8288966 0.8546360 0.8798430 0.9349970 0.9352386 :EIG00086: 0.9379301 0.9412854 0.9525214 0.9734005 0.9813904 :EIG00091: 1.0282552 1.1002959 1.1004007 1.1034260 1.1061406 :EIG00096: 1.1248771 1.1342634 1.1544982 1.1553302 1.1571307 :EIG00101: 1.1605523 1.1628607 1.1628913 1.1751204 1.1786020 :EIG00106: 1.1815499 1.1896231 1.2089914 1.2092350 1.2386040 :EIG00111: 1.2613959 1.2734800 1.3137709 1.3784291 1.3784455 :EIG00116: 1.4459102 1.4473865 1.4831027 1.5013820 1.5068815 :EIG00121: 1.5106445 1.5316255 1.5433516 1.5617693 1.5620667 :EIG00126: 1.5641451 1.6013538 1.6149256 1.6349418 1.6406208 :EIG00131: 1.7247344 1.7318994 1.7614941 1.7970767 1.8701328 :EIG00136: 1.8811227 1.9246563 1.9365141 1.9381290 1.9990116 :EIG00141: 1.9991609 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387348 0.417689 2.00000000 :BAN00061: 61 0.400043 0.432387 2.00000000 :BAN00062: 62 0.414435 0.435552 2.00000000 :BAN00063: 63 0.416498 0.449227 2.00000000 :BAN00064: 64 0.417635 0.454451 2.00000000 :BAN00065: 65 0.425569 0.469717 2.00000000 :BAN00066: 66 0.427042 0.472379 2.00000000 :BAN00067: 67 0.437040 0.479938 2.00000000 :BAN00068: 68 0.437745 0.496098 1.93444326 :BAN00069: 69 0.478344 0.570385 0.06377115 :BAN00070: 70 0.483799 0.575256 0.00178559 :BAN00071: 71 0.508505 0.599363 0.00000000 :BAN00072: 72 0.514497 0.605572 0.00000000 :BAN00073: 73 0.535802 0.632500 0.00000000 :BAN00074: 74 0.545839 0.634821 0.00000000 :BAN00075: 75 0.585514 0.694713 0.00000000 Energy to separate low and high energystates: 0.10606 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48444 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.199672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4296 5.3398 0.0263 2.1512 2.1553 2.1232 1.1445 1.0649 1.0398 1.1058 0.9849 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2979 6.0620 -3.3395 0.0758 -0.2814 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2532 0.3676 0.2889 5.2640 0.4250 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.85252 0.39223 0.46029 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0845 0.0263 2.1548 2.1501 2.1206 1.4411 1.2902 1.5115 1.3996 1.4421 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3392 0.0757 -0.2814 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2896 7.0088 0.4001 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.61564 -0.83712 1.45277 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5281 0.5270 0.5298 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2587 0.0175 -0.3861 9.9597 -2.0342 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2903 0.0572 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19136 2.72595 0.46788 -0.27651 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057287 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0459 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7518 -0.3974 0.0053 -0.2753 0.0009 -0.2761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2851 0.1978 0.3432 0.0230 0.3954 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80021 -0.83486 4.41562 4.38459 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878338212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138058339 Ry :2S 001: 2S -59.078282564 Ry :2PP001: 2P* -50.879532344 Ry :2P 001: 2P -49.964393272 Ry :3S 001: 3S -5.842628552 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138071871 Ry :2S 002: 2S -59.078068429 Ry :2PP002: 2P* -50.879348556 Ry :2P 002: 2P -49.964206857 Ry :3S 002: 3S -5.842258891 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.894 389.894 -0.201 0.000 :1S 003: 1S -858.596924155 Ry :2S 003: 2S -108.076454805 Ry :2PP003: 2P* -96.556960613 Ry :2P 003: 2P -93.875192537 Ry :3S 003: 3S -12.950397957 Ry :3PP003: 3P* -9.079982953 Ry :3P 003: 3P -8.709985820 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445886622 Ry :2S 004: 2S -430.952074209 Ry :2PP004: 2P* -406.070017386 Ry :2P 004: 2P -378.048787936 Ry :3S 004: 3S -90.136937716 Ry :3PP004: 3P* -79.674494729 Ry :3P 004: 3P -74.261030097 Ry :3DD004: 3D* -55.837892766 Ry :3D 004: 3D -54.682596962 Ry :4S 004: 4S -16.849351486 Ry :4PP004: 4P* -13.045848487 Ry :4P 004: 4P -11.908364731 Ry :4DD004: 4D* -5.687065621 Ry :4D 004: 4D -5.493966210 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100741 0.000000 14798.375522 14804.476262 :RTO002: 2 6.098283 0.000000 14798.379519 14804.477802 :RTO003: 3 40.486639 0.000000 34820.812369 34861.299008 :RTO004: 4 272.514302 0.000000 320142.193690 320414.707992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3814695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8091034 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93533 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4470177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0517020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093249 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0549567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002728 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002994 :DIS : CHARGE DISTANCE ( 0.0004966 for atom 2 spin 1) 0.0002982 :BIG check (qbig,qrms,qtot) 0.166D-03 0.224D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65871 DISTAN 0.126D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.287D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Bounds 0.117D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 2.872 RED 0.946 PRED 0.904 NEXT 0.911 :INFO : DMIXM and Projections 0.110D+00 0.911D+00 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.321D-03 ANGLE= 83.9 DEGREES :DIRB : |BROYD|= 0.622D-03 |PRATT|= 0.855D-03 ANGLE= 47.2 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4467663 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0517474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093337 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0549918 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96350280 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.621 -65.621 0.157 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.157 0.000 -65.621 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.157000000 0.000000000 -65.621000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51428E+00 :EFG001: EFG = 0.96989 *10**21 V / m**2 V20 TOT/SRF= 0.83995 -0.02728 V22 TOT/SRF= -0.26446 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74941 0.00000 0.00000 -0.74941 0.00000 0.00000 0.00000 -0.22048 0.00000 0.00000 -0.22048 0.00000 0.00000 0.00000 0.96989 0.00000 0.00000 0.96989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.54535 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51438E+00 :EFG002: EFG = 0.89438 *10**21 V / m**2 V20 TOT/SRF= 0.77455 -0.02769 V22 TOT/SRF= -0.31490 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76209 0.00000 0.00000 -0.76209 0.00000 0.00000 0.00000 -0.13229 0.00000 0.00000 -0.13229 0.00000 0.00000 0.00000 0.89438 0.00000 0.00000 0.89438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70418 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29530E+00 :EFG003: EFG = 0.44978 *10**21 V / m**2 V20 TOT/SRF= -0.21120 0.00131 V22 TOT/SRF= -0.32779 -0.00621 V22M TOT/SRF= -0.00559 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20585 -0.00559 0.00000 -0.20590 0.00000 0.00000 -0.00559 0.44973 0.00000 0.00000 0.44978 0.00000 0.00000 0.00000 -0.24388 0.00000 0.00000 -0.24388 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0085 0.0000 0.0085 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.08443 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17475E+00 :EFG004: EFG = -8.86484 *10**21 V / m**2 V20 TOT/SRF= 3.83088 0.02139 V22 TOT/SRF= -6.65308 -0.03695 V22M TOT/SRF= 0.00898 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86484 0.00898 0.00000 -8.86484 0.00000 0.00000 0.00898 4.44132 0.00000 0.00000 4.44132 0.00000 0.00000 0.00000 4.42352 0.00000 0.00000 4.42352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.648 -455.648 0.312 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753568E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445174E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2177342E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2177342E-04 :DEN : DENSITY INTEGRALS = -24452.68530063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35859 -0.35859 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60465 -0.60465 :VZERO:v0,v0c,v0x -1.13733 -0.35859 -0.77874 v5,v5c,v5x -1.13733 -0.35859 -0.77874 :VZERY:v0,v0c,v0x -1.41476 -0.60465 -0.81011 v5,v5c,v5x -1.41476 -0.60465 -0.81011 :VZERX:v0,v0c,v0x -0.46431 0.19280 -0.65711 v5,v5c,v5x -0.46431 0.19280 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841232 -3.3834770 -3.3825403 -3.3819091 -3.3783463 :EIG00006: -3.3778401 -3.3767397 -3.3762574 -3.3733609 -3.3727842 :EIG00011: -3.3724908 -3.3719469 -2.0350759 -2.0349932 -2.0348844 :EIG00016: -2.0348590 -2.0348525 -2.0347779 -2.0347138 -2.0347098 :EIG00021: -2.0346990 -2.0346927 -2.0344783 -2.0344756 -2.0339854 :EIG00026: -2.0339765 -2.0339094 -2.0337734 -2.0337138 -2.0336715 :EIG00031: -2.0335923 -2.0335721 -1.4876220 -1.4780788 -0.4303075 :EIG00036: -0.4297751 -0.4247250 -0.3852035 -0.3795975 -0.3795798 :EIG00041: -0.3402744 -0.2402717 -0.2229376 -0.2030566 0.1560453 :EIG00046: 0.1724299 0.1826522 0.2748973 0.2868320 0.2880682 :EIG00051: 0.2965061 0.2998594 0.3257989 0.3392409 0.3552904 :EIG00056: 0.3554993 0.3709187 0.3716470 0.3839059 0.3884703 :EIG00061: 0.4294380 0.4323200 0.4342732 0.4408596 0.4529452 :EIG00066: 0.4547633 0.4722863 0.4736725 0.4925363 0.4934753 :EIG00071: 0.5145105 0.5361927 0.5458708 0.5891891 0.6947028 :EIG00076: 0.7007424 0.7016238 0.7548158 0.7676119 0.8238694 :EIG00081: 0.8288928 0.8546285 0.8798342 0.9349939 0.9352356 :EIG00086: 0.9379263 0.9412814 0.9525239 0.9733969 0.9813817 :EIG00091: 1.0282563 1.1002999 1.1004044 1.1034310 1.1061327 :EIG00096: 1.1248806 1.1342679 1.1545045 1.1553321 1.1571365 :EIG00101: 1.1605564 1.1628637 1.1628942 1.1751206 1.1786082 :EIG00106: 1.1815573 1.1896289 1.2089816 1.2092258 1.2386053 :EIG00111: 1.2613885 1.2734708 1.3137659 1.3784245 1.3784406 :EIG00116: 1.4459025 1.4473770 1.4830928 1.5013712 1.5068751 :EIG00121: 1.5106332 1.5316162 1.5433426 1.5617658 1.5620633 :EIG00126: 1.5641347 1.6013434 1.6149226 1.6349294 1.6406079 :EIG00131: 1.7247275 1.7318946 1.7614868 1.7970653 1.8701233 :EIG00136: 1.8811124 1.9246500 1.9365039 1.9381223 1.9990033 :EIG00141: 1.9991525 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387340 0.417682 2.00000000 :BAN00061: 61 0.400037 0.432382 2.00000000 :BAN00062: 62 0.414447 0.435546 2.00000000 :BAN00063: 63 0.416493 0.449224 2.00000000 :BAN00064: 64 0.417625 0.454449 2.00000000 :BAN00065: 65 0.425564 0.469715 2.00000000 :BAN00066: 66 0.427037 0.472376 2.00000000 :BAN00067: 67 0.437036 0.479933 2.00000000 :BAN00068: 68 0.437744 0.496093 1.93444837 :BAN00069: 69 0.478339 0.570379 0.06376617 :BAN00070: 70 0.483794 0.575252 0.00178546 :BAN00071: 71 0.508498 0.599357 0.00000000 :BAN00072: 72 0.514494 0.605567 0.00000000 :BAN00073: 73 0.535797 0.632492 0.00000000 :BAN00074: 74 0.545836 0.634814 0.00000000 :BAN00075: 75 0.585507 0.694703 0.00000000 Energy to separate low and high energystates: 0.10605 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48444 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.200178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4297 5.3403 0.0263 2.1512 2.1553 2.1232 1.1446 1.0649 1.0399 1.1058 0.9850 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2979 6.0620 -3.3395 0.0758 -0.2814 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2532 0.3676 0.2888 5.2645 0.4250 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.84998 0.39011 0.45987 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0840 0.0263 2.1548 2.1501 2.1206 1.4410 1.2901 1.5114 1.3995 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2896 7.0083 0.4001 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.61507 -0.83730 1.45237 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5281 0.5270 0.5298 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2587 0.0175 -0.3861 9.9597 -2.0343 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2903 0.0572 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19201 2.72428 0.46791 -0.27590 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057258 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0459 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7518 -0.3974 0.0053 -0.2753 0.0009 -0.2761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2851 0.1978 0.3432 0.0230 0.3954 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80014 -0.83445 4.41565 4.38450 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.879669983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138120946 Ry :2S 001: 2S -59.078327820 Ry :2PP001: 2P* -50.879580113 Ry :2P 001: 2P -49.964440820 Ry :3S 001: 3S -5.842653484 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138037589 Ry :2S 002: 2S -59.078032230 Ry :2PP002: 2P* -50.879312446 Ry :2P 002: 2P -49.964170743 Ry :3S 002: 3S -5.842236391 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.959 389.959 -0.172 0.000 :1S 003: 1S -858.596960606 Ry :2S 003: 2S -108.076487238 Ry :2PP003: 2P* -96.556993760 Ry :2P 003: 2P -93.875225589 Ry :3S 003: 3S -12.950421541 Ry :3PP003: 3P* -9.080006475 Ry :3P 003: 3P -8.710009175 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445892664 Ry :2S 004: 2S -430.952078892 Ry :2PP004: 2P* -406.070022396 Ry :2P 004: 2P -378.048792835 Ry :3S 004: 3S -90.136938235 Ry :3PP004: 3P* -79.674495479 Ry :3P 004: 3P -74.261030593 Ry :3DD004: 3D* -55.837893961 Ry :3D 004: 3D -54.682598075 Ry :4S 004: 4S -16.849345770 Ry :4PP004: 4P* -13.045842561 Ry :4P 004: 4P -11.908358509 Ry :4DD004: 4D* -5.687058918 Ry :4D 004: 4D -5.493959424 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100790 0.000000 14798.376043 14804.476833 :RTO002: 2 6.098253 0.000000 14798.379228 14804.477482 :RTO003: 3 40.486848 0.000000 34820.812664 34861.299512 :RTO004: 4 272.513762 0.000000 320142.194469 320414.708231 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3814923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0515699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8091338 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93512 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4467663 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0517474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093337 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0549918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002807 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001905 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002501 :DIS : CHARGE DISTANCE ( 0.0004508 for atom 1 spin 1) 0.0002725 :BIG check (qbig,qrms,qtot) 0.150D-03 0.204D-03 0.273D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65835 DISTAN 0.130D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.242D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.280D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Bounds 0.127D+00 0.200D+00 0.131D+00 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 2.798 RED 0.864 PRED 0.911 NEXT 0.761 :INFO : DMIXM and Projections 0.127D+00 0.761D+00 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.373D-03 ANGLE= 81.6 DEGREES :DIRB : |BROYD|= 0.262D-02 |PRATT|= 0.852D-03 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4457191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96348155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.689 -65.689 0.140 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.140 0.000 -65.689 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.140000000 0.000000000 -65.689000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51422E+00 :EFG001: EFG = 0.97125 *10**21 V / m**2 V20 TOT/SRF= 0.84113 -0.02735 V22 TOT/SRF= -0.27272 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75835 0.00000 0.00000 -0.75835 0.00000 0.00000 0.00000 -0.21290 0.00000 0.00000 -0.21290 0.00000 0.00000 0.00000 0.97125 0.00000 0.00000 0.97125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56159 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.89891 *10**21 V / m**2 V20 TOT/SRF= 0.77848 -0.02772 V22 TOT/SRF= -0.31396 -0.00123 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76341 0.00000 0.00000 -0.76341 0.00000 0.00000 0.00000 -0.13550 0.00000 0.00000 -0.13550 0.00000 0.00000 0.00000 0.89891 0.00000 0.00000 0.89891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69853 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29523E+00 :EFG003: EFG = 0.44914 *10**21 V / m**2 V20 TOT/SRF= -0.20974 0.00131 V22 TOT/SRF= -0.32796 -0.00619 V22M TOT/SRF= -0.00744 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20687 -0.00744 0.00000 -0.20695 0.00000 0.00000 -0.00744 0.44905 0.00000 0.00000 0.44914 0.00000 0.00000 0.00000 -0.24218 0.00000 0.00000 -0.24218 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0113 0.0000 0.0113 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.07844 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17478E+00 :EFG004: EFG = -8.86450 *10**21 V / m**2 V20 TOT/SRF= 3.83203 0.02139 V22 TOT/SRF= -6.65208 -0.03691 V22M TOT/SRF= 0.00214 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86450 0.00214 0.00000 -8.86450 0.00000 0.00000 0.00214 4.43966 0.00000 0.00000 4.43966 0.00000 0.00000 0.00000 4.42485 0.00000 0.00000 4.42485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0002 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.223 -456.223 -0.371 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446042E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176032E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176032E-04 :DEN : DENSITY INTEGRALS = -24452.66693401 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35858 -0.35858 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60463 -0.60463 :VZERO:v0,v0c,v0x -1.13730 -0.35858 -0.77872 v5,v5c,v5x -1.13730 -0.35858 -0.77872 :VZERY:v0,v0c,v0x -1.41472 -0.60463 -0.81009 v5,v5c,v5x -1.41472 -0.60463 -0.81009 :VZERX:v0,v0c,v0x -0.46430 0.19281 -0.65711 v5,v5c,v5x -0.46430 0.19281 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841476 -3.3834993 -3.3825390 -3.3819077 -3.3783708 :EIG00006: -3.3778618 -3.3767415 -3.3762592 -3.3733654 -3.3727881 :EIG00011: -3.3725246 -3.3719813 -2.0351855 -2.0351043 -2.0349939 :EIG00016: -2.0349685 -2.0349620 -2.0348875 -2.0348235 -2.0348208 :EIG00021: -2.0348101 -2.0348039 -2.0345879 -2.0345852 -2.0340948 :EIG00026: -2.0340858 -2.0340187 -2.0338827 -2.0338252 -2.0337827 :EIG00031: -2.0337037 -2.0336835 -1.4875833 -1.4780396 -0.4302791 :EIG00036: -0.4297409 -0.4247106 -0.3851747 -0.3795600 -0.3795484 :EIG00041: -0.3403412 -0.2403385 -0.2230075 -0.2031111 0.1559924 :EIG00046: 0.1723863 0.1826018 0.2748592 0.2867885 0.2880331 :EIG00051: 0.2964645 0.2998149 0.3257689 0.3391988 0.3552401 :EIG00056: 0.3554517 0.3708866 0.3716115 0.3838850 0.3884336 :EIG00061: 0.4294145 0.4322636 0.4342469 0.4408388 0.4529166 :EIG00066: 0.4547482 0.4722703 0.4736449 0.4925014 0.4934484 :EIG00071: 0.5144918 0.5361782 0.5458372 0.5891928 0.6946562 :EIG00076: 0.7007038 0.7015882 0.7547727 0.7675929 0.8238617 :EIG00081: 0.8288780 0.8545953 0.8797939 0.9349836 0.9352256 :EIG00086: 0.9379127 0.9412658 0.9525407 0.9733840 0.9813424 :EIG00091: 1.0282660 1.1003221 1.1004249 1.1034599 1.1060996 :EIG00096: 1.1249002 1.1342928 1.1545373 1.1553440 1.1571669 :EIG00101: 1.1605793 1.1628814 1.1629111 1.1751261 1.1786405 :EIG00106: 1.1815955 1.1896593 1.2089381 1.2091851 1.2386146 :EIG00111: 1.2613572 1.2734302 1.3137459 1.3784058 1.3784205 :EIG00116: 1.4458689 1.4473352 1.4830497 1.5013231 1.5068486 :EIG00121: 1.5105835 1.5315751 1.5433038 1.5617528 1.5620503 :EIG00126: 1.5640875 1.6012975 1.6149120 1.6348738 1.6405496 :EIG00131: 1.7246996 1.7318754 1.7614566 1.7970146 1.8700827 :EIG00136: 1.8810676 1.9246237 1.9364594 1.9380945 1.9989685 :EIG00141: 1.9991169 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387303 0.417661 2.00000000 :BAN00061: 61 0.400003 0.432357 2.00000000 :BAN00062: 62 0.414404 0.435519 2.00000000 :BAN00063: 63 0.416466 0.449207 2.00000000 :BAN00064: 64 0.417601 0.454434 2.00000000 :BAN00065: 65 0.425540 0.469698 2.00000000 :BAN00066: 66 0.427012 0.472361 2.00000000 :BAN00067: 67 0.437011 0.479907 2.00000000 :BAN00068: 68 0.437709 0.496067 1.93446118 :BAN00069: 69 0.478313 0.570362 0.06375438 :BAN00070: 70 0.483767 0.575232 0.00178443 :BAN00071: 71 0.508464 0.599331 0.00000000 :BAN00072: 72 0.514475 0.605542 0.00000000 :BAN00073: 73 0.535765 0.632457 0.00000000 :BAN00074: 74 0.545819 0.634778 0.00000000 :BAN00075: 75 0.585472 0.694656 0.00000000 Energy to separate low and high energystates: 0.10599 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48441 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.199617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4297 5.3397 0.0263 2.1512 2.1553 2.1232 1.1445 1.0649 1.0398 1.1056 0.9850 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2532 0.3677 0.2888 5.2640 0.4249 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.83934 0.38012 0.45922 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935452 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0842 0.0263 2.1548 2.1501 2.1207 1.4411 1.2901 1.5114 1.3996 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3392 0.0757 -0.2815 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2896 7.0084 0.4001 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.61581 -0.83299 1.44880 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809577 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585010.0169 0.0103 0.5282 0.5270 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3861 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5675 0.2903 0.0572 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19320 2.72573 0.46956 -0.27635 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057152 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2030 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0466 0.0459 0.0260 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2850 0.1977 0.3432 0.0230 0.3953 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79708 -0.83585 4.41448 4.38261 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.886132741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138253725 Ry :2S 001: 2S -59.078381910 Ry :2PP001: 2P* -50.879645020 Ry :2P 001: 2P -49.964504782 Ry :3S 001: 3S -5.842652916 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138063549 Ry :2S 002: 2S -59.078042084 Ry :2PP002: 2P* -50.879324392 Ry :2P 002: 2P -49.964182514 Ry :3S 002: 3S -5.842261315 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.235 390.235 0.209 0.000 :1S 003: 1S -858.597137037 Ry :2S 003: 2S -108.076643377 Ry :2PP003: 2P* -96.557153463 Ry :2P 003: 2P -93.875384820 Ry :3S 003: 3S -12.950534731 Ry :3PP003: 3P* -9.080119347 Ry :3P 003: 3P -8.710121228 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445928232 Ry :2S 004: 2S -430.952107396 Ry :2PP004: 2P* -406.070052601 Ry :2P 004: 2P -378.048822460 Ry :3S 004: 3S -90.136945017 Ry :3PP004: 3P* -79.674503467 Ry :3P 004: 3P -74.261037254 Ry :3DD004: 3D* -55.837904270 Ry :3D 004: 3D -54.682607954 Ry :4S 004: 4S -16.849319573 Ry :4PP004: 4P* -13.045815213 Ry :4P 004: 4P -11.908329552 Ry :4DD004: 4D* -5.687027246 Ry :4D 004: 4D -5.493927297 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100732 0.000000 14798.377586 14804.478317 :RTO002: 2 6.098481 0.000000 14798.379005 14804.477486 :RTO003: 3 40.487978 0.000000 34820.814114 34861.302092 :RTO004: 4 272.511346 0.000000 320142.198594 320414.709941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3816533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092874 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93527 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4457191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002072 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001710 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000862 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000675 :DIS : CHARGE DISTANCE ( 0.0002072 for atom 1 spin 1) 0.0001236 :BIG check (qbig,qrms,qtot) 0.691D-04 0.957D-04 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65722 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.131D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.258D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Bounds 0.200D+00 0.200D+00 0.230D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.577 RED 0.645 PRED 0.761 NEXT 0.435 :INFO : DMIXM and Projections 0.200D+00 0.435D+00 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.551D-03 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.306D-02 |PRATT|= 0.853D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4465455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518013 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092467 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96340910 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.988 -65.988 -0.162 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.162 0.000 -65.988 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.162000000 0.000000000 -65.988000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51427E+00 :EFG001: EFG = 0.96921 *10**21 V / m**2 V20 TOT/SRF= 0.83936 -0.02737 V22 TOT/SRF= -0.27208 -0.00113 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75668 0.00000 0.00000 -0.75668 0.00000 0.00000 0.00000 -0.21252 0.00000 0.00000 -0.21252 0.00000 0.00000 0.00000 0.96921 0.00000 0.00000 0.96921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56145 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51435E+00 :EFG002: EFG = 0.90183 *10**21 V / m**2 V20 TOT/SRF= 0.78101 -0.02773 V22 TOT/SRF= -0.31422 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76514 0.00000 0.00000 -0.76514 0.00000 0.00000 0.00000 -0.13670 0.00000 0.00000 -0.13670 0.00000 0.00000 0.00000 0.90183 0.00000 0.00000 0.90183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69684 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45287 *10**21 V / m**2 V20 TOT/SRF= -0.21338 0.00129 V22 TOT/SRF= -0.32952 -0.00617 V22M TOT/SRF= -0.00996 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20633 -0.00996 0.00000 -0.20648 0.00000 0.00000 -0.00996 0.45272 0.00000 0.00000 0.45287 0.00000 0.00000 0.00000 -0.24639 0.00000 0.00000 -0.24639 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0151 0.0000 0.0151 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.08812 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86559 *10**21 V / m**2 V20 TOT/SRF= 3.83155 0.02141 V22 TOT/SRF= -6.65344 -0.03693 V22M TOT/SRF= -0.00576 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86559 -0.00576 0.00000 -8.86559 0.00000 0.00000 -0.00576 4.44129 0.00000 0.00000 4.44130 0.00000 0.00000 0.00000 4.42430 0.00000 0.00000 4.42430 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.477 -455.476 -0.590 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447690E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176395E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176395E-04 :DEN : DENSITY INTEGRALS = -24452.66273373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13737 -0.35863 -0.77874 v5,v5c,v5x -1.13737 -0.35863 -0.77874 :VZERY:v0,v0c,v0x -1.41479 -0.60468 -0.81011 v5,v5c,v5x -1.41479 -0.60468 -0.81011 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841295 -3.3834712 -3.3825226 -3.3818913 -3.3783541 :EIG00006: -3.3778324 -3.3767231 -3.3762407 -3.3733429 -3.3727655 :EIG00011: -3.3725029 -3.3719596 -2.0351952 -2.0351135 -2.0350037 :EIG00016: -2.0349782 -2.0349717 -2.0348956 -2.0348318 -2.0348299 :EIG00021: -2.0348194 -2.0348131 -2.0345961 -2.0345934 -2.0341034 :EIG00026: -2.0340945 -2.0340278 -2.0338917 -2.0338342 -2.0337924 :EIG00031: -2.0337132 -2.0336926 -1.4875739 -1.4780304 -0.4302669 :EIG00036: -0.4297265 -0.4246883 -0.3851530 -0.3795470 -0.3795379 :EIG00041: -0.3403152 -0.2403176 -0.2229855 -0.2030898 0.1560251 :EIG00046: 0.1724093 0.1826341 0.2748840 0.2868176 0.2880581 :EIG00051: 0.2964851 0.2998433 0.3257969 0.3392253 0.3552690 :EIG00056: 0.3554787 0.3709153 0.3716400 0.3839131 0.3884644 :EIG00061: 0.4294410 0.4322846 0.4342760 0.4408636 0.4529444 :EIG00066: 0.4547688 0.4722923 0.4736705 0.4925306 0.4934730 :EIG00071: 0.5145162 0.5362034 0.5458620 0.5892185 0.6946763 :EIG00076: 0.7007263 0.7016075 0.7548021 0.7676201 0.8238886 :EIG00081: 0.8289067 0.8546265 0.8798254 0.9350121 0.9352534 :EIG00086: 0.9379359 0.9412884 0.9525594 0.9734097 0.9813732 :EIG00091: 1.0282832 1.1003287 1.1004306 1.1034783 1.1061340 :EIG00096: 1.1249072 1.1342974 1.1545372 1.1553541 1.1571666 :EIG00101: 1.1605853 1.1628896 1.1629191 1.1751484 1.1786413 :EIG00106: 1.1815945 1.1896618 1.2089639 1.2092113 1.2386233 :EIG00111: 1.2613794 1.2734533 1.3137670 1.3784251 1.3784398 :EIG00116: 1.4458876 1.4473637 1.4830771 1.5013519 1.5068729 :EIG00121: 1.5106130 1.5316011 1.5433292 1.5617723 1.5620688 :EIG00126: 1.5641210 1.6013279 1.6149310 1.6349053 1.6405842 :EIG00131: 1.7247299 1.7319016 1.7614897 1.7970458 1.8701182 :EIG00136: 1.8810978 1.9246453 1.9364876 1.9381255 1.9990053 :EIG00141: 1.9991534 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387334 0.417685 2.00000000 :BAN00061: 61 0.400029 0.432385 2.00000000 :BAN00062: 62 0.414437 0.435545 2.00000000 :BAN00063: 63 0.416492 0.449229 2.00000000 :BAN00064: 64 0.417619 0.454454 2.00000000 :BAN00065: 65 0.425566 0.469720 2.00000000 :BAN00066: 66 0.427038 0.472382 2.00000000 :BAN00067: 67 0.437035 0.479935 2.00000000 :BAN00068: 68 0.437734 0.496091 1.93447709 :BAN00069: 69 0.478338 0.570386 0.06372639 :BAN00070: 70 0.483793 0.575256 0.00178323 :BAN00071: 71 0.508492 0.599353 0.00000000 :BAN00072: 72 0.514500 0.605564 0.00000000 :BAN00073: 73 0.535790 0.632479 0.00000000 :BAN00074: 74 0.545844 0.634801 0.00000000 :BAN00075: 75 0.585497 0.694676 0.00000000 Energy to separate low and high energystates: 0.10603 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48443 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.199826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4297 5.3400 0.0263 2.1512 2.1553 2.1232 1.1445 1.0649 1.0399 1.1057 0.9850 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2979 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2532 0.3676 0.2888 5.2642 0.4250 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.84335 0.37898 0.46437 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935276 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0840 0.0263 2.1548 2.1501 2.1207 1.4410 1.2901 1.5113 1.3996 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2896 7.0083 0.4001 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.61474 -0.83086 1.44559 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809610 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585110.0169 0.0103 0.5282 0.5270 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3861 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5675 0.2903 0.0572 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19418 2.72516 0.46962 -0.27544 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057181 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2030 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0466 0.0459 0.0260 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2851 0.1977 0.3432 0.0230 0.3954 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79669 -0.83647 4.41467 4.38202 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.884317354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138330801 Ry :2S 001: 2S -59.078414299 Ry :2PP001: 2P* -50.879683689 Ry :2P 001: 2P -49.964542895 Ry :3S 001: 3S -5.842644578 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138024889 Ry :2S 002: 2S -59.077999901 Ry :2PP002: 2P* -50.879282747 Ry :2P 002: 2P -49.964140822 Ry :3S 002: 3S -5.842229049 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.807 389.807 0.308 0.000 :1S 003: 1S -858.597167862 Ry :2S 003: 2S -108.076662569 Ry :2PP003: 2P* -96.557174272 Ry :2P 003: 2P -93.875405418 Ry :3S 003: 3S -12.950545713 Ry :3PP003: 3P* -9.080130198 Ry :3P 003: 3P -8.710131920 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446010785 Ry :2S 004: 2S -430.952186199 Ry :2PP004: 2P* -406.070132421 Ry :2P 004: 2P -378.048901934 Ry :3S 004: 3S -90.137007639 Ry :3PP004: 3P* -79.674567014 Ry :3P 004: 3P -74.261099724 Ry :3DD004: 3D* -55.837969665 Ry :3D 004: 3D -54.682673010 Ry :4S 004: 4S -16.849351349 Ry :4PP004: 4P* -13.045845573 Ry :4P 004: 4P -11.908358083 Ry :4DD004: 4D* -5.687051896 Ry :4D 004: 4D -5.493951349 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100642 0.000000 14798.378820 14804.479462 :RTO002: 2 6.098415 0.000000 14798.378933 14804.477348 :RTO003: 3 40.488598 0.000000 34820.814536 34861.303134 :RTO004: 4 272.513189 0.000000 320142.202285 320414.715474 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3814152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0516500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093248 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93524 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4465455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518013 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092467 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000736 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0001640 for atom 2 spin 1) 0.0000927 :BIG check (qbig,qrms,qtot) 0.547D-04 0.720D-04 0.927D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66147 DISTAN 0.314D-03 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.856D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.257D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Bounds 0.383D+00 0.200D+00 0.220D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.574 RED 0.522 PRED 0.435 NEXT 0.455 :INFO : DMIXM and Projections 0.200D+00 0.455D+00 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.130D-03 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.445D-03 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4464163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96341826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.670 -65.669 -0.282 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.282 0.000 -65.669 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.282000000 0.000000000 -65.669000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97010 *10**21 V / m**2 V20 TOT/SRF= 0.84013 -0.02738 V22 TOT/SRF= -0.27279 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75784 0.00000 0.00000 -0.75784 0.00000 0.00000 0.00000 -0.21226 0.00000 0.00000 -0.21226 0.00000 0.00000 0.00000 0.97010 0.00000 0.00000 0.97010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56240 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.90160 *10**21 V / m**2 V20 TOT/SRF= 0.78080 -0.02774 V22 TOT/SRF= -0.31462 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76541 0.00000 0.00000 -0.76541 0.00000 0.00000 0.00000 -0.13618 0.00000 0.00000 -0.13618 0.00000 0.00000 0.00000 0.90160 0.00000 0.00000 0.90160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69791 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45362 *10**21 V / m**2 V20 TOT/SRF= -0.21353 0.00129 V22 TOT/SRF= -0.33017 -0.00616 V22M TOT/SRF= -0.01067 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20689 -0.01067 0.00000 -0.20706 0.00000 0.00000 -0.01067 0.45345 0.00000 0.00000 0.45362 0.00000 0.00000 0.00000 -0.24656 0.00000 0.00000 -0.24656 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0162 0.0000 0.0162 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.08708 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17482E+00 :EFG004: EFG = -8.86528 *10**21 V / m**2 V20 TOT/SRF= 3.83136 0.02141 V22 TOT/SRF= -6.65324 -0.03692 V22M TOT/SRF= -0.00880 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86528 -0.00880 0.00000 -8.86528 0.00000 0.00000 -0.00880 4.44120 0.00000 0.00000 4.44121 0.00000 0.00000 0.00000 4.42407 0.00000 0.00000 4.42407 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.616 -455.616 -0.586 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2758249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2758249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448122E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176316E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176316E-04 :DEN : DENSITY INTEGRALS = -24452.66262477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35864 -0.35864 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13737 -0.35864 -0.77874 v5,v5c,v5x -1.13737 -0.35864 -0.77874 :VZERY:v0,v0c,v0x -1.41479 -0.60468 -0.81010 v5,v5c,v5x -1.41479 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841425 -3.3834848 -3.3825328 -3.3819016 -3.3783671 :EIG00006: -3.3778461 -3.3767339 -3.3762515 -3.3733533 -3.3727758 :EIG00011: -3.3725172 -3.3719740 -2.0351879 -2.0351065 -2.0349964 :EIG00016: -2.0349710 -2.0349645 -2.0348884 -2.0348247 -2.0348228 :EIG00021: -2.0348123 -2.0348060 -2.0345889 -2.0345862 -2.0340962 :EIG00026: -2.0340873 -2.0340206 -2.0338845 -2.0338272 -2.0337853 :EIG00031: -2.0337062 -2.0336856 -1.4875661 -1.4780227 -0.4302603 :EIG00036: -0.4297189 -0.4246829 -0.3851465 -0.3795391 -0.3795311 :EIG00041: -0.3403178 -0.2403188 -0.2229872 -0.2030902 0.1560201 :EIG00046: 0.1724068 0.1826288 0.2748770 0.2868100 0.2880511 :EIG00051: 0.2964847 0.2998407 0.3257859 0.3392205 0.3552636 :EIG00056: 0.3554736 0.3709062 0.3716293 0.3839046 0.3884542 :EIG00061: 0.4294342 0.4322825 0.4342664 0.4408551 0.4529330 :EIG00066: 0.4547583 0.4722815 0.4736638 0.4925220 0.4934649 :EIG00071: 0.5145045 0.5361946 0.5458503 0.5892228 0.6946741 :EIG00076: 0.7007231 0.7016042 0.7548007 0.7676179 0.8238905 :EIG00081: 0.8289061 0.8546226 0.8798191 0.9350133 0.9352546 :EIG00086: 0.9379385 0.9412892 0.9525654 0.9734114 0.9813691 :EIG00091: 1.0282883 1.1003349 1.1004366 1.1034854 1.1061325 :EIG00096: 1.1249126 1.1343041 1.1545448 1.1553576 1.1571736 :EIG00101: 1.1605920 1.1628950 1.1629244 1.1751528 1.1786487 :EIG00106: 1.1816025 1.1896693 1.2089621 1.2092100 1.2386280 :EIG00111: 1.2613798 1.2734528 1.3137685 1.3784255 1.3784400 :EIG00116: 1.4458883 1.4473620 1.4830756 1.5013495 1.5068720 :EIG00121: 1.5106105 1.5315995 1.5433288 1.5617731 1.5620695 :EIG00126: 1.5641163 1.6013261 1.6149322 1.6349015 1.6405789 :EIG00131: 1.7247303 1.7319021 1.7614888 1.7970410 1.8701158 :EIG00136: 1.8810936 1.9246460 1.9364862 1.9381243 1.9990029 :EIG00141: 1.9991509 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387324 0.417678 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414426 0.435538 2.00000000 :BAN00063: 63 0.416481 0.449219 2.00000000 :BAN00064: 64 0.417609 0.454444 2.00000000 :BAN00065: 65 0.425557 0.469710 2.00000000 :BAN00066: 66 0.427029 0.472371 2.00000000 :BAN00067: 67 0.437026 0.479924 2.00000000 :BAN00068: 68 0.437724 0.496084 1.93447128 :BAN00069: 69 0.478331 0.570383 0.06374426 :BAN00070: 70 0.483786 0.575253 0.00178446 :BAN00071: 71 0.508485 0.599350 0.00000000 :BAN00072: 72 0.514488 0.605561 0.00000000 :BAN00073: 73 0.535778 0.632474 0.00000000 :BAN00074: 74 0.545835 0.634796 0.00000000 :BAN00075: 75 0.585490 0.694674 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48443 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.199872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4297 5.3400 0.0263 2.1512 2.1553 2.1232 1.1445 1.0649 1.0399 1.1057 0.9850 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2532 0.3676 0.2888 5.2642 0.4249 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.84188 0.37823 0.46365 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0841 0.0263 2.1548 2.1501 2.1207 1.4411 1.2901 1.5114 1.3996 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2896 7.0084 0.4001 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.61471 -0.83040 1.44511 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809587 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585010.0169 0.0103 0.5282 0.5270 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5675 0.2903 0.0572 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19408 2.72545 0.46972 -0.27564 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057158 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2030 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0466 0.0459 0.0260 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2851 0.1977 0.3432 0.0230 0.3954 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79609 -0.83665 4.41445 4.38164 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.884575384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138370874 Ry :2S 001: 2S -59.078437276 Ry :2PP001: 2P* -50.879709055 Ry :2P 001: 2P -49.964568052 Ry :3S 001: 3S -5.842654120 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138056611 Ry :2S 002: 2S -59.078024146 Ry :2PP002: 2P* -50.879308195 Ry :2P 002: 2P -49.964166162 Ry :3S 002: 3S -5.842243949 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.887 389.887 0.298 0.000 :1S 003: 1S -858.597155705 Ry :2S 003: 2S -108.076650345 Ry :2PP003: 2P* -96.557161947 Ry :2P 003: 2P -93.875393105 Ry :3S 003: 3S -12.950537953 Ry :3PP003: 3P* -9.080122546 Ry :3P 003: 3P -8.710124391 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446003022 Ry :2S 004: 2S -430.952180231 Ry :2PP004: 2P* -406.070126100 Ry :2P 004: 2P -378.048895730 Ry :3S 004: 3S -90.137002825 Ry :3PP004: 3P* -79.674562175 Ry :3P 004: 3P -74.261094870 Ry :3DD004: 3D* -55.837964849 Ry :3D 004: 3D -54.682668200 Ry :4S 004: 4S -16.849344615 Ry :4PP004: 4P* -13.045838730 Ry :4P 004: 4P -11.908351114 Ry :4DD004: 4D* -5.687044697 Ry :4D 004: 4D -5.493944115 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100696 0.000000 14798.379213 14804.479910 :RTO002: 2 6.098468 0.000000 14798.379183 14804.477651 :RTO003: 3 40.488522 0.000000 34820.814404 34861.302926 :RTO004: 4 272.512803 0.000000 320142.202288 320414.715092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3812367 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0517966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93526 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4464163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000383 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0001112 for atom 1 spin 1) 0.0000507 :BIG check (qbig,qrms,qtot) 0.371D-04 0.427D-04 0.507D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66207 DISTAN 0.156D-03 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.509D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.259D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Bounds 0.341D+00 0.200D+00 0.360D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.590 RED 0.587 PRED 0.455 NEXT 0.278 :INFO : DMIXM and Projections 0.200D+00 0.278D+00 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.650D-04 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.568D-03 |PRATT|= 0.262D-03 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4461507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514138 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092891 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96345599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.730 -65.729 -0.288 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.288 0.000 -65.729 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.288000000 0.000000000 -65.729000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97125 *10**21 V / m**2 V20 TOT/SRF= 0.84113 -0.02738 V22 TOT/SRF= -0.27288 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75850 0.00000 0.00000 -0.75850 0.00000 0.00000 0.00000 -0.21275 0.00000 0.00000 -0.21275 0.00000 0.00000 0.00000 0.97125 0.00000 0.00000 0.97125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56191 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.90069 *10**21 V / m**2 V20 TOT/SRF= 0.78002 -0.02774 V22 TOT/SRF= -0.31523 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76558 0.00000 0.00000 -0.76558 0.00000 0.00000 0.00000 -0.13511 0.00000 0.00000 -0.13511 0.00000 0.00000 0.00000 0.90069 0.00000 0.00000 0.90069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69999 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45424 *10**21 V / m**2 V20 TOT/SRF= -0.21337 0.00129 V22 TOT/SRF= -0.33086 -0.00616 V22M TOT/SRF= -0.01124 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20767 -0.01124 0.00000 -0.20786 0.00000 0.00000 -0.01124 0.45405 0.00000 0.00000 0.45424 0.00000 0.00000 0.00000 -0.24638 0.00000 0.00000 -0.24638 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08479 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86446 *10**21 V / m**2 V20 TOT/SRF= 3.83099 0.02142 V22 TOT/SRF= -6.65263 -0.03692 V22M TOT/SRF= -0.01174 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86445 -0.01174 0.00000 -8.86446 0.00000 0.00000 -0.01174 4.44080 0.00000 0.00000 4.44081 0.00000 0.00000 0.00000 4.42364 0.00000 0.00000 4.42364 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.618 -455.618 -0.557 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751104E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448477E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176221E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176221E-04 :DEN : DENSITY INTEGRALS = -24452.66372731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841401 -3.3834847 -3.3825290 -3.3818977 -3.3783643 :EIG00006: -3.3778463 -3.3767307 -3.3762484 -3.3733495 -3.3727719 :EIG00011: -3.3725176 -3.3719744 -2.0351757 -2.0350945 -2.0349841 :EIG00016: -2.0349587 -2.0349522 -2.0348764 -2.0348127 -2.0348108 :EIG00021: -2.0348003 -2.0347940 -2.0345769 -2.0345742 -2.0340842 :EIG00026: -2.0340752 -2.0340084 -2.0338723 -2.0338154 -2.0337733 :EIG00031: -2.0336942 -2.0336737 -1.4875715 -1.4780280 -0.4302667 :EIG00036: -0.4297246 -0.4246877 -0.3851518 -0.3795446 -0.3795374 :EIG00041: -0.3403181 -0.2403184 -0.2229864 -0.2030901 0.1560184 :EIG00046: 0.1724043 0.1826278 0.2748768 0.2868101 0.2880518 :EIG00051: 0.2964820 0.2998391 0.3257867 0.3392207 0.3552635 :EIG00056: 0.3554738 0.3709055 0.3716287 0.3839059 0.3884537 :EIG00061: 0.4294336 0.4322812 0.4342670 0.4408557 0.4529341 :EIG00066: 0.4547603 0.4722840 0.4736638 0.4925216 0.4934651 :EIG00071: 0.5145061 0.5361966 0.5458504 0.5892160 0.6946730 :EIG00076: 0.7007227 0.7016036 0.7547971 0.7676145 0.8238860 :EIG00081: 0.8289019 0.8546195 0.8798172 0.9350085 0.9352498 :EIG00086: 0.9379342 0.9412844 0.9525593 0.9734071 0.9813665 :EIG00091: 1.0282820 1.1003295 1.1004309 1.1034794 1.1061292 :EIG00096: 1.1249076 1.1342985 1.1545391 1.1553529 1.1571676 :EIG00101: 1.1605871 1.1628902 1.1629195 1.1751479 1.1786431 :EIG00106: 1.1815968 1.1896643 1.2089594 1.2092076 1.2386232 :EIG00111: 1.2613753 1.2734508 1.3137641 1.3784216 1.3784360 :EIG00116: 1.4458852 1.4473594 1.4830725 1.5013467 1.5068670 :EIG00121: 1.5106074 1.5315970 1.5433256 1.5617680 1.5620644 :EIG00126: 1.5641146 1.6013239 1.6149267 1.6348997 1.6405769 :EIG00131: 1.7247263 1.7318976 1.7614852 1.7970362 1.8701114 :EIG00136: 1.8810883 1.9246421 1.9364820 1.9381196 1.9989989 :EIG00141: 1.9991466 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387324 0.417678 2.00000000 :BAN00061: 61 0.400020 0.432377 2.00000000 :BAN00062: 62 0.414425 0.435537 2.00000000 :BAN00063: 63 0.416482 0.449221 2.00000000 :BAN00064: 64 0.417612 0.454446 2.00000000 :BAN00065: 65 0.425558 0.469712 2.00000000 :BAN00066: 66 0.427030 0.472374 2.00000000 :BAN00067: 67 0.437027 0.479925 2.00000000 :BAN00068: 68 0.437724 0.496084 1.93447071 :BAN00069: 69 0.478331 0.570381 0.06374447 :BAN00070: 70 0.483785 0.575251 0.00178482 :BAN00071: 71 0.508484 0.599348 0.00000000 :BAN00072: 72 0.514490 0.605559 0.00000000 :BAN00073: 73 0.535778 0.632474 0.00000000 :BAN00074: 74 0.545837 0.634796 0.00000000 :BAN00075: 75 0.585489 0.694673 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48443 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.199728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4297 5.3399 0.0263 2.1512 2.1553 2.1232 1.1445 1.0649 1.0399 1.1056 0.9850 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2979 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2532 0.3677 0.2888 5.2641 0.4250 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.84095 0.37797 0.46298 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0842 0.0263 2.1548 2.1501 2.1207 1.4411 1.2901 1.5114 1.3996 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2896 7.0084 0.4001 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.61495 -0.83041 1.44536 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809583 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585010.0169 0.0103 0.5282 0.5270 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5675 0.2903 0.0572 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19403 2.72570 0.46990 -0.27587 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057171 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2030 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0466 0.0459 0.0260 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2851 0.1977 0.3432 0.0230 0.3954 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79551 -0.83682 4.41427 4.38125 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.884128985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138381536 Ry :2S 001: 2S -59.078436391 Ry :2PP001: 2P* -50.879709763 Ry :2P 001: 2P -49.964568621 Ry :3S 001: 3S -5.842647482 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138074410 Ry :2S 002: 2S -59.078035003 Ry :2PP002: 2P* -50.879320187 Ry :2P 002: 2P -49.964178054 Ry :3S 002: 3S -5.842245980 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.896 389.896 0.274 0.000 :1S 003: 1S -858.597136319 Ry :2S 003: 2S -108.076632021 Ry :2PP003: 2P* -96.557143361 Ry :2P 003: 2P -93.875374553 Ry :3S 003: 3S -12.950525019 Ry :3PP003: 3P* -9.080109745 Ry :3P 003: 3P -8.710111735 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445999010 Ry :2S 004: 2S -430.952179012 Ry :2PP004: 2P* -406.070124282 Ry :2P 004: 2P -378.048894113 Ry :3S 004: 3S -90.137005467 Ry :3PP004: 3P* -79.674564651 Ry :3P 004: 3P -74.261097479 Ry :3DD004: 3D* -55.837967080 Ry :3D 004: 3D -54.682670486 Ry :4S 004: 4S -16.849348757 Ry :4PP004: 4P* -13.045842883 Ry :4P 004: 4P -11.908355308 Ry :4DD004: 4D* -5.687048960 Ry :4D 004: 4D -5.493948393 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100700 0.000000 14798.379395 14804.480095 :RTO002: 2 6.098464 0.000000 14798.379399 14804.477863 :RTO003: 3 40.488323 0.000000 34820.814224 34861.302546 :RTO004: 4 272.512881 0.000000 320142.201823 320414.714705 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3813878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518564 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092944 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93529 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4461507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514138 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092891 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000177 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0000200 for atom 1 spin 1) 0.0000136 :BIG check (qbig,qrms,qtot) 0.666D-05 0.101D-04 0.136D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66237 DISTAN 0.414D-04 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.123D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.260D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Bounds 0.400D+00 0.200D+00 0.293D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.597 RED 0.244 PRED 0.278 NEXT 0.341 :INFO : DMIXM and Projections 0.200D+00 0.341D+00 :DIRP : |BROYD|= 0.635D-04 |PRATT|= 0.173D-04 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.637D-04 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4461144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092933 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96344002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.723 -65.722 -0.283 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.283 0.000 -65.722 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.283000000 0.000000000 -65.722000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97149 *10**21 V / m**2 V20 TOT/SRF= 0.84133 -0.02738 V22 TOT/SRF= -0.27215 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75790 0.00000 0.00000 -0.75790 0.00000 0.00000 0.00000 -0.21359 0.00000 0.00000 -0.21359 0.00000 0.00000 0.00000 0.97149 0.00000 0.00000 0.97149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56028 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.90003 *10**21 V / m**2 V20 TOT/SRF= 0.77945 -0.02775 V22 TOT/SRF= -0.31557 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76559 0.00000 0.00000 -0.76559 0.00000 0.00000 0.00000 -0.13445 0.00000 0.00000 -0.13445 0.00000 0.00000 0.00000 0.90003 0.00000 0.00000 0.90003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70124 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45450 *10**21 V / m**2 V20 TOT/SRF= -0.21336 0.00129 V22 TOT/SRF= -0.33112 -0.00617 V22M TOT/SRF= -0.01130 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20794 -0.01130 0.00000 -0.20813 0.00000 0.00000 -0.01130 0.45430 0.00000 0.00000 0.45450 0.00000 0.00000 0.00000 -0.24636 0.00000 0.00000 -0.24636 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0171 0.0000 0.0171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08412 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86382 *10**21 V / m**2 V20 TOT/SRF= 3.83060 0.02141 V22 TOT/SRF= -6.65221 -0.03692 V22M TOT/SRF= -0.01246 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86381 -0.01246 0.00000 -8.86382 0.00000 0.00000 -0.01246 4.44061 0.00000 0.00000 4.44062 0.00000 0.00000 0.00000 4.42319 0.00000 0.00000 4.42319 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00197 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.655 -455.655 -0.572 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751039E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448522E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448522E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176275E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176275E-04 :DEN : DENSITY INTEGRALS = -24452.66401880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841394 -3.3834848 -3.3825298 -3.3818985 -3.3783636 :EIG00006: -3.3778465 -3.3767314 -3.3762490 -3.3733502 -3.3727726 :EIG00011: -3.3725166 -3.3719734 -2.0351773 -2.0350960 -2.0349857 :EIG00016: -2.0349603 -2.0349538 -2.0348781 -2.0348143 -2.0348124 :EIG00021: -2.0348019 -2.0347956 -2.0345786 -2.0345759 -2.0340859 :EIG00026: -2.0340769 -2.0340101 -2.0338740 -2.0338170 -2.0337748 :EIG00031: -2.0336957 -2.0336753 -1.4875714 -1.4780279 -0.4302667 :EIG00036: -0.4297249 -0.4246881 -0.3851521 -0.3795448 -0.3795373 :EIG00041: -0.3403183 -0.2403185 -0.2229865 -0.2030903 0.1560181 :EIG00046: 0.1724042 0.1826273 0.2748766 0.2868101 0.2880514 :EIG00051: 0.2964820 0.2998387 0.3257863 0.3392204 0.3552633 :EIG00056: 0.3554735 0.3709050 0.3716288 0.3839054 0.3884537 :EIG00061: 0.4294334 0.4322811 0.4342668 0.4408554 0.4529343 :EIG00066: 0.4547599 0.4722838 0.4736634 0.4925215 0.4934646 :EIG00071: 0.5145057 0.5361960 0.5458504 0.5892153 0.6946729 :EIG00076: 0.7007226 0.7016033 0.7547966 0.7676140 0.8238856 :EIG00081: 0.8289014 0.8546191 0.8798168 0.9350080 0.9352493 :EIG00086: 0.9379339 0.9412840 0.9525589 0.9734067 0.9813662 :EIG00091: 1.0282819 1.1003300 1.1004315 1.1034791 1.1061287 :EIG00096: 1.1249081 1.1342991 1.1545399 1.1553534 1.1571686 :EIG00101: 1.1605877 1.1628908 1.1629202 1.1751477 1.1786442 :EIG00106: 1.1815979 1.1896651 1.2089591 1.2092072 1.2386237 :EIG00111: 1.2613750 1.2734505 1.3137639 1.3784219 1.3784363 :EIG00116: 1.4458850 1.4473591 1.4830722 1.5013463 1.5068669 :EIG00121: 1.5106071 1.5315969 1.5433256 1.5617682 1.5620646 :EIG00126: 1.5641141 1.6013234 1.6149268 1.6348993 1.6405764 :EIG00131: 1.7247258 1.7318977 1.7614847 1.7970359 1.8701109 :EIG00136: 1.8810878 1.9246422 1.9364816 1.9381190 1.9989984 :EIG00141: 1.9991462 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387324 0.417678 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435537 2.00000000 :BAN00063: 63 0.416482 0.449220 2.00000000 :BAN00064: 64 0.417612 0.454445 2.00000000 :BAN00065: 65 0.425558 0.469712 2.00000000 :BAN00066: 66 0.427029 0.472374 2.00000000 :BAN00067: 67 0.437027 0.479925 2.00000000 :BAN00068: 68 0.437724 0.496084 1.93446969 :BAN00069: 69 0.478331 0.570380 0.06374509 :BAN00070: 70 0.483785 0.575251 0.00178522 :BAN00071: 71 0.508484 0.599348 0.00000000 :BAN00072: 72 0.514489 0.605559 0.00000000 :BAN00073: 73 0.535778 0.632474 0.00000000 :BAN00074: 74 0.545837 0.634795 0.00000000 :BAN00075: 75 0.585489 0.694673 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48443 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.199735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4297 5.3399 0.0263 2.1512 2.1553 2.1232 1.1445 1.0649 1.0399 1.1056 0.9850 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2532 0.3677 0.2888 5.2641 0.4249 0.0201 0.3305 VXX VYY VZZ UP TO R :VZZ001: -0.84151 0.37869 0.46282 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.935435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0842 0.0263 2.1548 2.1501 2.1207 1.4411 1.2901 1.5114 1.3996 1.4420 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2896 7.0084 0.4001 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.61488 -0.83079 1.44567 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809582 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585010.0169 0.0103 0.5282 0.5270 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5675 0.2903 0.0572 0.3937 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19397 2.72569 0.46985 -0.27588 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057170 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2030 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0466 0.0459 0.0260 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2851 0.1977 0.3432 0.0230 0.3954 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79549 -0.83680 4.41423 4.38126 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.884210144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2652711737 = 26.550298341 sum_i Sigma_oo(i)*n(i)/2= 83.2085208033 *n/2= 83.4919666717 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0601544706 = 26.5259229957 sum_i Sigma_oo(i)*n(i)/2= 82.8830921214 *n/2= 83.3470075542 :EORB -1.25146866847 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138377058 Ry :2S 001: 2S -59.078435015 Ry :2PP001: 2P* -50.879707996 Ry :2P 001: 2P -49.964566887 Ry :3S 001: 3S -5.842647917 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138074453 Ry :2S 002: 2S -59.078035362 Ry :2PP002: 2P* -50.879320544 Ry :2P 002: 2P -49.964178410 Ry :3S 002: 3S -5.842245747 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.922 389.921 0.280 0.000 :1S 003: 1S -858.597141932 Ry :2S 003: 2S -108.076636819 Ry :2PP003: 2P* -96.557148339 Ry :2P 003: 2P -93.875379507 Ry :3S 003: 3S -12.950526776 Ry :3PP003: 3P* -9.080111483 Ry :3P 003: 3P -8.710113414 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445987078 Ry :2S 004: 2S -430.952168579 Ry :2PP004: 2P* -406.070113504 Ry :2P 004: 2P -378.048883451 Ry :3S 004: 3S -90.136998259 Ry :3PP004: 3P* -79.674557282 Ry :3P 004: 3P -74.261090274 Ry :3DD004: 3D* -55.837959419 Ry :3D 004: 3D -54.682662883 Ry :4S 004: 4S -16.849345305 Ry :4PP004: 4P* -13.045839567 Ry :4P 004: 4P -11.908352186 Ry :4DD004: 4D* -5.687046205 Ry :4D 004: 4D -5.493945699 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100701 0.000000 14798.379335 14804.480035 :RTO002: 2 6.098464 0.000000 14798.379402 14804.477866 :RTO003: 3 40.488312 0.000000 34820.814314 34861.302626 :RTO004: 4 272.512799 0.000000 320142.201267 320414.714066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3813958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518453 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092938 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93529 1.00019 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4461144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092933 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000057 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000022 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000097 for atom 1 spin 1) 0.0000045 :BIG check (qbig,qrms,qtot) 0.323D-05 0.379D-05 0.450D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66248 DISTAN 0.134D-04 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.471D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.262D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Bounds 0.400D+00 0.200D+00 0.215D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.620 RED 0.378 PRED 0.341 NEXT 0.465 :INFO : DMIXM and Projections 0.200D+00 0.465D+00 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.564D-05 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.410D-04 |PRATT|= 0.241D-04 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4461046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518387 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092942 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96343944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.735 -65.734 -0.292 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.292 0.000 -65.734 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.292000000 0.000000000 -65.734000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97151 *10**21 V / m**2 V20 TOT/SRF= 0.84136 -0.02738 V22 TOT/SRF= -0.27199 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75774 0.00000 0.00000 -0.75774 0.00000 0.00000 0.00000 -0.21377 0.00000 0.00000 -0.21377 0.00000 0.00000 0.00000 0.97151 0.00000 0.00000 0.97151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55992 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.89986 *10**21 V / m**2 V20 TOT/SRF= 0.77931 -0.02775 V22 TOT/SRF= -0.31563 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76557 0.00000 0.00000 -0.76557 0.00000 0.00000 0.00000 -0.13430 0.00000 0.00000 -0.13430 0.00000 0.00000 0.00000 0.89986 0.00000 0.00000 0.89986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70152 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45456 *10**21 V / m**2 V20 TOT/SRF= -0.21335 0.00129 V22 TOT/SRF= -0.33119 -0.00617 V22M TOT/SRF= -0.01129 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20802 -0.01129 0.00000 -0.20821 0.00000 0.00000 -0.01129 0.45437 0.00000 0.00000 0.45456 0.00000 0.00000 0.00000 -0.24635 0.00000 0.00000 -0.24635 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08392 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86354 *10**21 V / m**2 V20 TOT/SRF= 3.83044 0.02141 V22 TOT/SRF= -6.65202 -0.03692 V22M TOT/SRF= -0.01266 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86353 -0.01266 0.00000 -8.86354 0.00000 0.00000 -0.01266 4.44052 0.00000 0.00000 4.44053 0.00000 0.00000 0.00000 4.42301 0.00000 0.00000 4.42301 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.672 -455.672 -0.577 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448524E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176298E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176298E-04 :DEN : DENSITY INTEGRALS = -24452.66400501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841397 -3.3834851 -3.3825303 -3.3818991 -3.3783638 :EIG00006: -3.3778468 -3.3767319 -3.3762495 -3.3733507 -3.3727732 :EIG00011: -3.3725167 -3.3719735 -2.0351782 -2.0350970 -2.0349867 :EIG00016: -2.0349613 -2.0349548 -2.0348792 -2.0348153 -2.0348134 :EIG00021: -2.0348028 -2.0347966 -2.0345796 -2.0345770 -2.0340869 :EIG00026: -2.0340779 -2.0340111 -2.0338750 -2.0338179 -2.0337758 :EIG00031: -2.0336967 -2.0336763 -1.4875713 -1.4780277 -0.4302665 :EIG00036: -0.4297248 -0.4246881 -0.3851521 -0.3795447 -0.3795371 :EIG00041: -0.3403186 -0.2403189 -0.2229869 -0.2030906 0.1560178 :EIG00046: 0.1724040 0.1826269 0.2748763 0.2868098 0.2880509 :EIG00051: 0.2964818 0.2998383 0.3257858 0.3392200 0.3552629 :EIG00056: 0.3554731 0.3709046 0.3716285 0.3839050 0.3884534 :EIG00061: 0.4294331 0.4322809 0.4342665 0.4408551 0.4529340 :EIG00066: 0.4547594 0.4722834 0.4736631 0.4925212 0.4934643 :EIG00071: 0.5145052 0.5361955 0.5458501 0.5892152 0.6946727 :EIG00076: 0.7007223 0.7016030 0.7547963 0.7676138 0.8238855 :EIG00081: 0.8289012 0.8546188 0.8798165 0.9350078 0.9352491 :EIG00086: 0.9379338 0.9412838 0.9525590 0.9734065 0.9813659 :EIG00091: 1.0282819 1.1003302 1.1004318 1.1034792 1.1061284 :EIG00096: 1.1249084 1.1342994 1.1545402 1.1553536 1.1571690 :EIG00101: 1.1605880 1.1628911 1.1629204 1.1751476 1.1786446 :EIG00106: 1.1815983 1.1896654 1.2089589 1.2092070 1.2386238 :EIG00111: 1.2613748 1.2734502 1.3137638 1.3784218 1.3784363 :EIG00116: 1.4458848 1.4473588 1.4830719 1.5013460 1.5068668 :EIG00121: 1.5106069 1.5315966 1.5433254 1.5617683 1.5620647 :EIG00126: 1.5641138 1.6013231 1.6149268 1.6348989 1.6405761 :EIG00131: 1.7247256 1.7318976 1.7614844 1.7970356 1.8701106 :EIG00136: 1.8810875 1.9246421 1.9364814 1.9381188 1.9989982 :EIG00141: 1.9991459 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417678 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435537 2.00000000 :BAN00063: 63 0.416482 0.449220 2.00000000 :BAN00064: 64 0.417611 0.454445 2.00000000 :BAN00065: 65 0.425557 0.469711 2.00000000 :BAN00066: 66 0.427029 0.472373 2.00000000 :BAN00067: 67 0.437026 0.479925 2.00000000 :BAN00068: 68 0.437724 0.496084 1.93446939 :BAN00069: 69 0.478330 0.570380 0.06374532 :BAN00070: 70 0.483785 0.575250 0.00178529 :BAN00071: 71 0.508484 0.599348 0.00000000 :BAN00072: 72 0.514489 0.605559 0.00000000 :BAN00073: 73 0.535778 0.632474 0.00000000 :BAN00074: 74 0.545836 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694673 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2305 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19403 0.53420 0.65983 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5221 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69608 -0.80516 1.50124 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809467 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16278 2.83848 0.43280 -0.27003 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057339 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77780 -0.87842 4.38054 4.39726 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883506217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138375138 Ry :2S 001: 2S -59.078434734 Ry :2PP001: 2P* -50.879707505 Ry :2P 001: 2P -49.964566414 Ry :3S 001: 3S -5.842648498 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138074115 Ry :2S 002: 2S -59.078035485 Ry :2PP002: 2P* -50.879320615 Ry :2P 002: 2P -49.964178486 Ry :3S 002: 3S -5.842245917 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.933 389.933 0.283 0.000 :1S 003: 1S -858.597143884 Ry :2S 003: 2S -108.076638646 Ry :2PP003: 2P* -96.557150200 Ry :2P 003: 2P -93.875381364 Ry :3S 003: 3S -12.950527816 Ry :3PP003: 3P* -9.080112514 Ry :3P 003: 3P -8.710114428 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445984506 Ry :2S 004: 2S -430.952166189 Ry :2PP004: 2P* -406.070111065 Ry :2P 004: 2P -378.048881028 Ry :3S 004: 3S -90.136996424 Ry :3PP004: 3P* -79.674555418 Ry :3P 004: 3P -74.261088442 Ry :3DD004: 3D* -55.837957499 Ry :3D 004: 3D -54.682660973 Ry :4S 004: 4S -16.849344303 Ry :4PP004: 4P* -13.045838600 Ry :4P 004: 4P -11.908351265 Ry :4DD004: 4D* -5.687045375 Ry :4D 004: 4D -5.493944883 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100646 0.000000 14798.379305 14804.479950 :RTO002: 2 6.098593 0.000000 14798.379395 14804.477988 :RTO003: 3 40.488567 0.000000 34820.814337 34861.302904 :RTO004: 4 272.518078 0.000000 320142.201159 320414.719236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092129 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4461046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518387 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092942 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030743 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000806 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000810 :DIS : CHARGE DISTANCE ( 0.0030743 for atom 2 spin 1) 0.0010959 :BIG check (qbig,qrms,qtot) 0.102D-02 0.119D-02 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66250 DISTAN 0.368D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.267D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Bounds 0.100D+00 0.200D+00 0.150D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.671 RED ****** PRED 0.465 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.665D-02 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.790D-03 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.448D-02 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4461831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092843 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97562224 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.740 -65.739 -0.294 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.294 0.000 -65.739 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.294000000 0.000000000 -65.739000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97106 *10**21 V / m**2 V20 TOT/SRF= 0.84097 -0.02738 V22 TOT/SRF= -0.27259 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75812 0.00000 0.00000 -0.75812 0.00000 0.00000 0.00000 -0.21294 0.00000 0.00000 -0.21294 0.00000 0.00000 0.00000 0.97106 0.00000 0.00000 0.97106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56142 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.90067 *10**21 V / m**2 V20 TOT/SRF= 0.78000 -0.02774 V22 TOT/SRF= -0.31522 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76555 0.00000 0.00000 -0.76555 0.00000 0.00000 0.00000 -0.13511 0.00000 0.00000 -0.13511 0.00000 0.00000 0.00000 0.90067 0.00000 0.00000 0.90067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69997 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45415 *10**21 V / m**2 V20 TOT/SRF= -0.21336 0.00129 V22 TOT/SRF= -0.33078 -0.00616 V22M TOT/SRF= -0.01111 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20760 -0.01111 0.00000 -0.20778 0.00000 0.00000 -0.01111 0.45397 0.00000 0.00000 0.45415 0.00000 0.00000 0.00000 -0.24637 0.00000 0.00000 -0.24637 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0168 0.0000 0.0168 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08497 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86433 *10**21 V / m**2 V20 TOT/SRF= 3.83090 0.02141 V22 TOT/SRF= -6.65254 -0.03692 V22M TOT/SRF= -0.01130 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86432 -0.01130 0.00000 -8.86433 0.00000 0.00000 -0.01130 4.44077 0.00000 0.00000 4.44078 0.00000 0.00000 0.00000 4.42355 0.00000 0.00000 4.42355 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.630 -455.630 -0.581 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2758896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2758896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751146E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448397E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176255E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176255E-04 :DEN : DENSITY INTEGRALS = -24452.66341027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841390 -3.3834836 -3.3825288 -3.3818975 -3.3783633 :EIG00006: -3.3778451 -3.3767304 -3.3762480 -3.3733493 -3.3727717 :EIG00011: -3.3725161 -3.3719729 -2.0351813 -2.0351000 -2.0349897 :EIG00016: -2.0349643 -2.0349578 -2.0348820 -2.0348182 -2.0348163 :EIG00021: -2.0348058 -2.0347996 -2.0345825 -2.0345798 -2.0340897 :EIG00026: -2.0340808 -2.0340140 -2.0338779 -2.0338209 -2.0337788 :EIG00031: -2.0336997 -2.0336792 -1.4875706 -1.4780271 -0.4302656 :EIG00036: -0.4297238 -0.4246872 -0.3851511 -0.3795438 -0.3795363 :EIG00041: -0.3403189 -0.2403194 -0.2229875 -0.2030910 0.1560184 :EIG00046: 0.1724043 0.1826276 0.2748770 0.2868103 0.2880518 :EIG00051: 0.2964820 0.2998388 0.3257872 0.3392204 0.3552632 :EIG00056: 0.3554735 0.3709059 0.3716296 0.3839061 0.3884544 :EIG00061: 0.4294341 0.4322808 0.4342675 0.4408562 0.4529349 :EIG00066: 0.4547607 0.4722845 0.4736640 0.4925221 0.4934654 :EIG00071: 0.5145067 0.5361968 0.5458512 0.5892167 0.6946727 :EIG00076: 0.7007225 0.7016035 0.7547971 0.7676149 0.8238864 :EIG00081: 0.8289024 0.8546199 0.8798175 0.9350089 0.9352502 :EIG00086: 0.9379345 0.9412849 0.9525600 0.9734074 0.9813667 :EIG00091: 1.0282828 1.1003305 1.1004321 1.1034802 1.1061293 :EIG00096: 1.1249086 1.1342996 1.1545403 1.1553540 1.1571691 :EIG00101: 1.1605881 1.1628912 1.1629205 1.1751484 1.1786445 :EIG00106: 1.1815982 1.1896654 1.2089593 1.2092074 1.2386240 :EIG00111: 1.2613755 1.2734505 1.3137645 1.3784222 1.3784366 :EIG00116: 1.4458851 1.4473593 1.4830724 1.5013466 1.5068677 :EIG00121: 1.5106074 1.5315970 1.5433257 1.5617689 1.5620653 :EIG00126: 1.5641145 1.6013236 1.6149276 1.6348994 1.6405768 :EIG00131: 1.7247264 1.7318982 1.7614853 1.7970367 1.8701117 :EIG00136: 1.8810889 1.9246424 1.9364821 1.9381200 1.9989992 :EIG00141: 1.9991470 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387324 0.417679 2.00000000 :BAN00061: 61 0.400021 0.432377 2.00000000 :BAN00062: 62 0.414426 0.435538 2.00000000 :BAN00063: 63 0.416483 0.449221 2.00000000 :BAN00064: 64 0.417612 0.454446 2.00000000 :BAN00065: 65 0.425558 0.469712 2.00000000 :BAN00066: 66 0.427030 0.472374 2.00000000 :BAN00067: 67 0.437027 0.479926 2.00000000 :BAN00068: 68 0.437725 0.496085 1.93447171 :BAN00069: 69 0.478331 0.570381 0.06374337 :BAN00070: 70 0.483786 0.575251 0.00178492 :BAN00071: 71 0.508485 0.599348 0.00000000 :BAN00072: 72 0.514490 0.605560 0.00000000 :BAN00073: 73 0.535779 0.632474 0.00000000 :BAN00074: 74 0.545837 0.634796 0.00000000 :BAN00075: 75 0.585489 0.694673 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48443 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2305 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19377 0.53364 0.66013 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5221 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.69609 -0.80484 1.50093 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809474 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16287 2.83845 0.43283 -0.26996 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057338 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77793 -0.87842 4.38061 4.39732 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883547038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138374489 Ry :2S 001: 2S -59.078433751 Ry :2PP001: 2P* -50.879706527 Ry :2P 001: 2P -49.964565436 Ry :3S 001: 3S -5.842647624 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138067913 Ry :2S 002: 2S -59.078030584 Ry :2PP002: 2P* -50.879315446 Ry :2P 002: 2P -49.964173341 Ry :3S 002: 3S -5.842244288 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.903 389.903 0.289 0.000 :1S 003: 1S -858.597146623 Ry :2S 003: 2S -108.076641458 Ry :2PP003: 2P* -96.557152993 Ry :2P 003: 2P -93.875384160 Ry :3S 003: 3S -12.950530913 Ry :3PP003: 3P* -9.080115588 Ry :3P 003: 3P -8.710117498 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445995547 Ry :2S 004: 2S -430.952175393 Ry :2PP004: 2P* -406.070120685 Ry :2P 004: 2P -378.048890509 Ry :3S 004: 3S -90.137002126 Ry :3PP004: 3P* -79.674561290 Ry :3P 004: 3P -74.261094149 Ry :3DD004: 3D* -55.837963665 Ry :3D 004: 3D -54.682667079 Ry :4S 004: 4S -16.849346569 Ry :4PP004: 4P* -13.045840750 Ry :4P 004: 4P -11.908353247 Ry :4DD004: 4D* -5.687047040 Ry :4D 004: 4D -5.493946495 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100637 0.000000 14798.379308 14804.479945 :RTO002: 2 6.098592 0.000000 14798.379327 14804.477919 :RTO003: 3 40.488634 0.000000 34820.814335 34861.302969 :RTO004: 4 272.518142 0.000000 320142.201719 320414.719861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092195 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4461831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092843 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0550993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000653 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000830 :DIS : CHARGE DISTANCE ( 0.0030646 for atom 2 spin 1) 0.0010884 :BIG check (qbig,qrms,qtot) 0.102D-02 0.119D-02 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66228 DISTAN 0.364D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.276D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Bounds 0.100D+00 0.200D+00 0.398D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.756 RED 0.998 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.251D-02 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.810D-03 ANGLE= 114.8 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.448D-02 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4460994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092947 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97561982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.728 -65.727 -0.292 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.292 0.000 -65.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.292000000 0.000000000 -65.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97149 *10**21 V / m**2 V20 TOT/SRF= 0.84134 -0.02738 V22 TOT/SRF= -0.27174 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75749 0.00000 0.00000 -0.75749 0.00000 0.00000 0.00000 -0.21400 0.00000 0.00000 -0.21400 0.00000 0.00000 0.00000 0.97149 0.00000 0.00000 0.97149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55944 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.89966 *10**21 V / m**2 V20 TOT/SRF= 0.77913 -0.02775 V22 TOT/SRF= -0.31567 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76549 0.00000 0.00000 -0.76549 0.00000 0.00000 0.00000 -0.13416 0.00000 0.00000 -0.13416 0.00000 0.00000 0.00000 0.89966 0.00000 0.00000 0.89966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70175 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45456 *10**21 V / m**2 V20 TOT/SRF= -0.21330 0.00129 V22 TOT/SRF= -0.33123 -0.00617 V22M TOT/SRF= -0.01124 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20808 -0.01124 0.00000 -0.20827 0.00000 0.00000 -0.01124 0.45437 0.00000 0.00000 0.45456 0.00000 0.00000 0.00000 -0.24630 0.00000 0.00000 -0.24630 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08366 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86326 *10**21 V / m**2 V20 TOT/SRF= 3.83028 0.02141 V22 TOT/SRF= -6.65183 -0.03692 V22M TOT/SRF= -0.01263 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86325 -0.01263 0.00000 -8.86326 0.00000 0.00000 -0.01263 4.44042 0.00000 0.00000 4.44043 0.00000 0.00000 0.00000 4.42283 0.00000 0.00000 4.42283 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.693 -455.693 -0.587 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759191E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751022E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448489E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448489E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176324E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176324E-04 :DEN : DENSITY INTEGRALS = -24452.66389238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841398 -3.3834856 -3.3825312 -3.3818999 -3.3783639 :EIG00006: -3.3778473 -3.3767327 -3.3762504 -3.3733513 -3.3727738 :EIG00011: -3.3725168 -3.3719736 -2.0351804 -2.0350991 -2.0349888 :EIG00016: -2.0349634 -2.0349569 -2.0348813 -2.0348175 -2.0348155 :EIG00021: -2.0348049 -2.0347987 -2.0345818 -2.0345791 -2.0340891 :EIG00026: -2.0340801 -2.0340132 -2.0338772 -2.0338200 -2.0337779 :EIG00031: -2.0336988 -2.0336784 -1.4875712 -1.4780277 -0.4302664 :EIG00036: -0.4297249 -0.4246884 -0.3851523 -0.3795448 -0.3795369 :EIG00041: -0.3403193 -0.2403195 -0.2229876 -0.2030912 0.1560172 :EIG00046: 0.1724036 0.1826263 0.2748759 0.2868093 0.2880503 :EIG00051: 0.2964815 0.2998377 0.3257852 0.3392194 0.3552623 :EIG00056: 0.3554725 0.3709041 0.3716282 0.3839043 0.3884530 :EIG00061: 0.4294327 0.4322805 0.4342659 0.4408545 0.4529336 :EIG00066: 0.4547588 0.4722828 0.4736625 0.4925208 0.4934637 :EIG00071: 0.5145046 0.5361947 0.5458497 0.5892150 0.6946722 :EIG00076: 0.7007218 0.7016024 0.7547958 0.7676134 0.8238852 :EIG00081: 0.8289008 0.8546184 0.8798160 0.9350075 0.9352488 :EIG00086: 0.9379335 0.9412836 0.9525589 0.9734061 0.9813655 :EIG00091: 1.0282818 1.1003304 1.1004320 1.1034792 1.1061279 :EIG00096: 1.1249085 1.1342997 1.1545406 1.1553537 1.1571695 :EIG00101: 1.1605882 1.1628912 1.1629206 1.1751474 1.1786450 :EIG00106: 1.1815987 1.1896656 1.2089585 1.2092064 1.2386239 :EIG00111: 1.2613745 1.2734497 1.3137636 1.3784217 1.3784362 :EIG00116: 1.4458845 1.4473583 1.4830715 1.5013456 1.5068666 :EIG00121: 1.5106065 1.5315962 1.5433251 1.5617682 1.5620647 :EIG00126: 1.5641132 1.6013224 1.6149267 1.6348983 1.6405755 :EIG00131: 1.7247251 1.7318974 1.7614839 1.7970353 1.8701102 :EIG00136: 1.8810872 1.9246418 1.9364810 1.9381184 1.9989977 :EIG00141: 1.9991455 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417677 2.00000000 :BAN00061: 61 0.400020 0.432375 2.00000000 :BAN00062: 62 0.414425 0.435536 2.00000000 :BAN00063: 63 0.416481 0.449219 2.00000000 :BAN00064: 64 0.417611 0.454444 2.00000000 :BAN00065: 65 0.425557 0.469711 2.00000000 :BAN00066: 66 0.427029 0.472373 2.00000000 :BAN00067: 67 0.437026 0.479924 2.00000000 :BAN00068: 68 0.437724 0.496083 1.93446913 :BAN00069: 69 0.478330 0.570379 0.06374549 :BAN00070: 70 0.483784 0.575250 0.00178537 :BAN00071: 71 0.508483 0.599347 0.00000000 :BAN00072: 72 0.514488 0.605558 0.00000000 :BAN00073: 73 0.535778 0.632473 0.00000000 :BAN00074: 74 0.545835 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694672 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2305 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19426 0.53446 0.65979 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5221 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69608 -0.80528 1.50137 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809468 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16275 2.83848 0.43278 -0.27003 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057338 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77784 -0.87840 4.38054 4.39730 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883634541 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138370814 Ry :2S 001: 2S -59.078433466 Ry :2PP001: 2P* -50.879705833 Ry :2P 001: 2P -49.964564777 Ry :3S 001: 3S -5.842649044 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138073201 Ry :2S 002: 2S -59.078035586 Ry :2PP002: 2P* -50.879320582 Ry :2P 002: 2P -49.964178464 Ry :3S 002: 3S -5.842246400 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.946 389.946 0.288 0.000 :1S 003: 1S -858.597147834 Ry :2S 003: 2S -108.076642383 Ry :2PP003: 2P* -96.557154000 Ry :2P 003: 2P -93.875385156 Ry :3S 003: 3S -12.950530059 Ry :3PP003: 3P* -9.080114738 Ry :3P 003: 3P -8.710116617 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445981262 Ry :2S 004: 2S -430.952163051 Ry :2PP004: 2P* -406.070107892 Ry :2P 004: 2P -378.048877867 Ry :3S 004: 3S -90.136993903 Ry :3PP004: 3P* -79.674552862 Ry :3P 004: 3P -74.261085927 Ry :3DD004: 3D* -55.837954872 Ry :3D 004: 3D -54.682658359 Ry :4S 004: 4S -16.849342984 Ry :4PP004: 4P* -13.045837335 Ry :4P 004: 4P -11.908350070 Ry :4DD004: 4D* -5.687044317 Ry :4D 004: 4D -5.493943847 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100644 0.000000 14798.379245 14804.479889 :RTO002: 2 6.098594 0.000000 14798.379377 14804.477971 :RTO003: 3 40.488580 0.000000 34820.814381 34861.302960 :RTO004: 4 272.518033 0.000000 320142.201019 320414.719052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552180 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092138 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4460994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092947 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021658 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000811 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000806 :DIS : CHARGE DISTANCE ( 0.0030737 for atom 2 spin 1) 0.0010964 :BIG check (qbig,qrms,qtot) 0.102D-02 0.119D-02 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66245 DISTAN 0.367D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.285D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Bounds 0.100D+00 0.200D+00 0.343D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.847 RED 1.002 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.292D-02 :DIRP : |BROYD|= 0.358D-04 |PRATT|= 0.839D-03 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.834D-04 |PRATT|= 0.449D-02 ANGLE= 71.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4460631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092990 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97562256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.748 -65.747 -0.299 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.299 0.000 -65.747 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.299000000 0.000000000 -65.747000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97168 *10**21 V / m**2 V20 TOT/SRF= 0.84150 -0.02738 V22 TOT/SRF= -0.27215 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75798 0.00000 0.00000 -0.75798 0.00000 0.00000 0.00000 -0.21369 0.00000 0.00000 -0.21369 0.00000 0.00000 0.00000 0.97168 0.00000 0.00000 0.97168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56016 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51433E+00 :EFG002: EFG = 0.89989 *10**21 V / m**2 V20 TOT/SRF= 0.77932 -0.02775 V22 TOT/SRF= -0.31567 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76562 0.00000 0.00000 -0.76562 0.00000 0.00000 0.00000 -0.13427 0.00000 0.00000 -0.13427 0.00000 0.00000 0.00000 0.89989 0.00000 0.00000 0.89989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70159 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45448 *10**21 V / m**2 V20 TOT/SRF= -0.21327 0.00129 V22 TOT/SRF= -0.33116 -0.00617 V22M TOT/SRF= -0.01128 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20803 -0.01128 0.00000 -0.20822 0.00000 0.00000 -0.01128 0.45429 0.00000 0.00000 0.45448 0.00000 0.00000 0.00000 -0.24626 0.00000 0.00000 -0.24626 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08370 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86363 *10**21 V / m**2 V20 TOT/SRF= 3.83054 0.02141 V22 TOT/SRF= -6.65206 -0.03692 V22M TOT/SRF= -0.01261 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86362 -0.01261 0.00000 -8.86363 0.00000 0.00000 -0.01261 4.44050 0.00000 0.00000 4.44051 0.00000 0.00000 0.00000 4.42312 0.00000 0.00000 4.42312 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.684 -455.684 -0.570 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751032E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751032E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448517E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176257E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176257E-04 :DEN : DENSITY INTEGRALS = -24452.66417392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841398 -3.3834854 -3.3825298 -3.3818985 -3.3783639 :EIG00006: -3.3778472 -3.3767315 -3.3762491 -3.3733508 -3.3727732 :EIG00011: -3.3725171 -3.3719739 -2.0351771 -2.0350959 -2.0349855 :EIG00016: -2.0349601 -2.0349536 -2.0348780 -2.0348142 -2.0348122 :EIG00021: -2.0348017 -2.0347954 -2.0345784 -2.0345758 -2.0340857 :EIG00026: -2.0340768 -2.0340099 -2.0338738 -2.0338168 -2.0337746 :EIG00031: -2.0336956 -2.0336751 -1.4875717 -1.4780281 -0.4302671 :EIG00036: -0.4297254 -0.4246888 -0.3851528 -0.3795452 -0.3795377 :EIG00041: -0.3403194 -0.2403194 -0.2229874 -0.2030911 0.1560168 :EIG00046: 0.1724032 0.1826261 0.2748758 0.2868091 0.2880506 :EIG00051: 0.2964811 0.2998375 0.3257855 0.3392195 0.3552622 :EIG00056: 0.3554725 0.3709040 0.3716279 0.3839047 0.3884526 :EIG00061: 0.4294326 0.4322802 0.4342660 0.4408548 0.4529336 :EIG00066: 0.4547595 0.4722834 0.4736627 0.4925206 0.4934639 :EIG00071: 0.5145052 0.5361955 0.5458497 0.5892142 0.6946721 :EIG00076: 0.7007218 0.7016026 0.7547953 0.7676130 0.8238846 :EIG00081: 0.8289003 0.8546179 0.8798156 0.9350069 0.9352482 :EIG00086: 0.9379330 0.9412830 0.9525582 0.9734056 0.9813650 :EIG00091: 1.0282811 1.1003298 1.1004313 1.1034785 1.1061273 :EIG00096: 1.1249079 1.1342990 1.1545400 1.1553531 1.1571687 :EIG00101: 1.1605876 1.1628906 1.1629199 1.1751468 1.1786442 :EIG00106: 1.1815980 1.1896651 1.2089580 1.2092061 1.2386233 :EIG00111: 1.2613739 1.2734495 1.3137630 1.3784211 1.3784355 :EIG00116: 1.4458841 1.4473579 1.4830710 1.5013451 1.5068658 :EIG00121: 1.5106058 1.5315958 1.5433245 1.5617674 1.5620639 :EIG00126: 1.5641129 1.6013222 1.6149260 1.6348980 1.6405750 :EIG00131: 1.7247246 1.7318966 1.7614833 1.7970344 1.8701094 :EIG00136: 1.8810863 1.9246413 1.9364803 1.9381177 1.9989970 :EIG00141: 1.9991447 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417677 2.00000000 :BAN00061: 61 0.400019 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435536 2.00000000 :BAN00063: 63 0.416481 0.449220 2.00000000 :BAN00064: 64 0.417611 0.454445 2.00000000 :BAN00065: 65 0.425557 0.469711 2.00000000 :BAN00066: 66 0.427029 0.472373 2.00000000 :BAN00067: 67 0.437026 0.479924 2.00000000 :BAN00068: 68 0.437724 0.496083 1.93446928 :BAN00069: 69 0.478330 0.570379 0.06374545 :BAN00070: 70 0.483784 0.575250 0.00178526 :BAN00071: 71 0.508483 0.599347 0.00000000 :BAN00072: 72 0.514489 0.605558 0.00000000 :BAN00073: 73 0.535778 0.632473 0.00000000 :BAN00074: 74 0.545836 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694672 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2305 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19370 0.53409 0.65961 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5221 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69608 -0.80515 1.50123 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809467 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16279 2.83850 0.43284 -0.27005 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057339 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77775 -0.87843 4.38053 4.39722 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000009 :SUM : SUM OF EIGENVALUES = -157.883491150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138376355 Ry :2S 001: 2S -59.078434558 Ry :2PP001: 2P* -50.879707509 Ry :2P 001: 2P -49.964566403 Ry :3S 001: 3S -5.842647924 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138076258 Ry :2S 002: 2S -59.078036652 Ry :2PP002: 2P* -50.879321918 Ry :2P 002: 2P -49.964179776 Ry :3S 002: 3S -5.842246348 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.939 389.939 0.279 0.000 :1S 003: 1S -858.597141688 Ry :2S 003: 2S -108.076636697 Ry :2PP003: 2P* -96.557148206 Ry :2P 003: 2P -93.875379376 Ry :3S 003: 3S -12.950526524 Ry :3PP003: 3P* -9.080111239 Ry :3P 003: 3P -8.710113171 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445982811 Ry :2S 004: 2S -430.952164811 Ry :2PP004: 2P* -406.070109621 Ry :2P 004: 2P -378.048879606 Ry :3S 004: 3S -90.136995567 Ry :3PP004: 3P* -79.674554536 Ry :3P 004: 3P -74.261087584 Ry :3DD004: 3D* -55.837956576 Ry :3D 004: 3D -54.682660058 Ry :4S 004: 4S -16.849343915 Ry :4PP004: 4P* -13.045838229 Ry :4P 004: 4P -11.908350919 Ry :4DD004: 4D* -5.687045086 Ry :4D 004: 4D -5.493944603 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100649 0.000000 14798.379319 14804.479968 :RTO002: 2 6.098596 0.000000 14798.379414 14804.478010 :RTO003: 3 40.488540 0.000000 34820.814312 34861.302853 :RTO004: 4 272.518039 0.000000 320142.201074 320414.719112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092125 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94611 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4460631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092990 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030781 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000845 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000789 :DIS : CHARGE DISTANCE ( 0.0030781 for atom 2 spin 1) 0.0010949 :BIG check (qbig,qrms,qtot) 0.103D-02 0.119D-02 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66239 DISTAN 0.366D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Bounds 0.100D+00 0.200D+00 0.238D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.995 RED 0.999 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.420D-02 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.882D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.531D-04 |PRATT|= 0.449D-02 ANGLE= 94.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4460727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093002 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97561371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.746 -65.745 -0.291 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.291 0.000 -65.745 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.291000000 0.000000000 -65.745000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97172 *10**21 V / m**2 V20 TOT/SRF= 0.84154 -0.02738 V22 TOT/SRF= -0.27203 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75789 0.00000 0.00000 -0.75789 0.00000 0.00000 0.00000 -0.21384 0.00000 0.00000 -0.21384 0.00000 0.00000 0.00000 0.97172 0.00000 0.00000 0.97172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55988 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.89981 *10**21 V / m**2 V20 TOT/SRF= 0.77926 -0.02775 V22 TOT/SRF= -0.31573 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76563 0.00000 0.00000 -0.76563 0.00000 0.00000 0.00000 -0.13418 0.00000 0.00000 -0.13418 0.00000 0.00000 0.00000 0.89981 0.00000 0.00000 0.89981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70176 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45446 *10**21 V / m**2 V20 TOT/SRF= -0.21328 0.00129 V22 TOT/SRF= -0.33113 -0.00617 V22M TOT/SRF= -0.01124 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20799 -0.01124 0.00000 -0.20818 0.00000 0.00000 -0.01124 0.45427 0.00000 0.00000 0.45446 0.00000 0.00000 0.00000 -0.24628 0.00000 0.00000 -0.24628 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08382 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17480E+00 :EFG004: EFG = -8.86375 *10**21 V / m**2 V20 TOT/SRF= 3.83058 0.02141 V22 TOT/SRF= -6.65215 -0.03692 V22M TOT/SRF= -0.01243 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86373 -0.01243 0.00000 -8.86375 0.00000 0.00000 -0.01243 4.44056 0.00000 0.00000 4.44057 0.00000 0.00000 0.00000 4.42317 0.00000 0.00000 4.42317 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.674 -455.674 -0.553 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759173E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751058E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448502E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176265E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176265E-04 :DEN : DENSITY INTEGRALS = -24452.66472618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841391 -3.3834852 -3.3825295 -3.3818983 -3.3783631 :EIG00006: -3.3778470 -3.3767312 -3.3762489 -3.3733502 -3.3727727 :EIG00011: -3.3725169 -3.3719737 -2.0351737 -2.0350925 -2.0349822 :EIG00016: -2.0349567 -2.0349502 -2.0348747 -2.0348108 -2.0348088 :EIG00021: -2.0347983 -2.0347921 -2.0345751 -2.0345725 -2.0340824 :EIG00026: -2.0340734 -2.0340065 -2.0338705 -2.0338134 -2.0337713 :EIG00031: -2.0336922 -2.0336718 -1.4875726 -1.4780290 -0.4302679 :EIG00036: -0.4297262 -0.4246893 -0.3851536 -0.3795461 -0.3795385 :EIG00041: -0.3403180 -0.2403179 -0.2229859 -0.2030899 0.1560178 :EIG00046: 0.1724040 0.1826271 0.2748766 0.2868099 0.2880513 :EIG00051: 0.2964818 0.2998384 0.3257862 0.3392204 0.3552632 :EIG00056: 0.3554735 0.3709045 0.3716285 0.3839052 0.3884532 :EIG00061: 0.4294330 0.4322813 0.4342665 0.4408552 0.4529340 :EIG00066: 0.4547599 0.4722839 0.4736632 0.4925211 0.4934644 :EIG00071: 0.5145057 0.5361959 0.5458504 0.5892138 0.6946730 :EIG00076: 0.7007226 0.7016034 0.7547960 0.7676132 0.8238845 :EIG00081: 0.8289004 0.8546184 0.8798163 0.9350068 0.9352482 :EIG00086: 0.9379331 0.9412832 0.9525576 0.9734057 0.9813656 :EIG00091: 1.0282808 1.1003292 1.1004308 1.1034777 1.1061278 :EIG00096: 1.1249075 1.1342985 1.1545393 1.1553528 1.1571680 :EIG00101: 1.1605871 1.1628902 1.1629195 1.1751465 1.1786436 :EIG00106: 1.1815972 1.1896645 1.2089588 1.2092069 1.2386231 :EIG00111: 1.2613744 1.2734503 1.3137632 1.3784214 1.3784358 :EIG00116: 1.4458848 1.4473586 1.4830717 1.5013459 1.5068662 :EIG00121: 1.5106067 1.5315965 1.5433252 1.5617675 1.5620640 :EIG00126: 1.5641137 1.6013230 1.6149261 1.6348990 1.6405761 :EIG00131: 1.7247250 1.7318969 1.7614838 1.7970352 1.8701099 :EIG00136: 1.8810870 1.9246417 1.9364811 1.9381181 1.9989974 :EIG00141: 1.9991451 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417678 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435537 2.00000000 :BAN00063: 63 0.416482 0.449220 2.00000000 :BAN00064: 64 0.417612 0.454445 2.00000000 :BAN00065: 65 0.425557 0.469712 2.00000000 :BAN00066: 66 0.427029 0.472374 2.00000000 :BAN00067: 67 0.437027 0.479925 2.00000000 :BAN00068: 68 0.437724 0.496084 1.93446879 :BAN00069: 69 0.478331 0.570380 0.06374593 :BAN00070: 70 0.483785 0.575250 0.00178528 :BAN00071: 71 0.508484 0.599348 0.00000000 :BAN00072: 72 0.514489 0.605559 0.00000000 :BAN00073: 73 0.535778 0.632474 0.00000000 :BAN00074: 74 0.545837 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694673 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2979 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2305 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19382 0.53426 0.65956 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5222 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69606 -0.80523 1.50129 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809463 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16274 2.83852 0.43282 -0.27008 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057342 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77777 -0.87841 4.38054 4.39723 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883322474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138373731 Ry :2S 001: 2S -59.078432689 Ry :2PP001: 2P* -50.879705525 Ry :2P 001: 2P -49.964564429 Ry :3S 001: 3S -5.842647074 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138077761 Ry :2S 002: 2S -59.078037832 Ry :2PP002: 2P* -50.879323148 Ry :2P 002: 2P -49.964181002 Ry :3S 002: 3S -5.842246523 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.934 389.934 0.270 0.000 :1S 003: 1S -858.597136360 Ry :2S 003: 2S -108.076631900 Ry :2PP003: 2P* -96.557143314 Ry :2P 003: 2P -93.875374496 Ry :3S 003: 3S -12.950523043 Ry :3PP003: 3P* -9.080107775 Ry :3P 003: 3P -8.710109735 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445980850 Ry :2S 004: 2S -430.952163244 Ry :2PP004: 2P* -406.070107968 Ry :2P 004: 2P -378.048877983 Ry :3S 004: 3S -90.136994836 Ry :3PP004: 3P* -79.674553761 Ry :3P 004: 3P -74.261086853 Ry :3DD004: 3D* -55.837955723 Ry :3D 004: 3D -54.682659221 Ry :4S 004: 4S -16.849344177 Ry :4PP004: 4P* -13.045838524 Ry :4P 004: 4P -11.908351262 Ry :4DD004: 4D* -5.687045516 Ry :4D 004: 4D -5.493945047 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100650 0.000000 14798.379294 14804.479945 :RTO002: 2 6.098593 0.000000 14798.379437 14804.478031 :RTO003: 3 40.488500 0.000000 34820.814268 34861.302767 :RTO004: 4 272.518074 0.000000 320142.200929 320414.719003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092082 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4460727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093002 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021417 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000880 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000831 :DIS : CHARGE DISTANCE ( 0.0030876 for atom 2 spin 1) 0.0010977 :BIG check (qbig,qrms,qtot) 0.103D-02 0.119D-02 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66237 DISTAN 0.366D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.346D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Bounds 0.100D+00 0.200D+00 0.267D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.460 RED 1.001 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.375D-02 :DIRP : |BROYD|= 0.265D-04 |PRATT|= 0.102D-02 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.468D-04 |PRATT|= 0.452D-02 ANGLE= 69.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4460519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518425 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093012 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97562089 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.741 -65.740 -0.283 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.283 0.000 -65.740 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.283000000 0.000000000 -65.740000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97175 *10**21 V / m**2 V20 TOT/SRF= 0.84156 -0.02738 V22 TOT/SRF= -0.27213 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75801 0.00000 0.00000 -0.75801 0.00000 0.00000 0.00000 -0.21375 0.00000 0.00000 -0.21375 0.00000 0.00000 0.00000 0.97175 0.00000 0.00000 0.97175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56008 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51433E+00 :EFG002: EFG = 0.89988 *10**21 V / m**2 V20 TOT/SRF= 0.77932 -0.02775 V22 TOT/SRF= -0.31573 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76567 0.00000 0.00000 -0.76567 0.00000 0.00000 0.00000 -0.13421 0.00000 0.00000 -0.13421 0.00000 0.00000 0.00000 0.89988 0.00000 0.00000 0.89988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70172 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45445 *10**21 V / m**2 V20 TOT/SRF= -0.21326 0.00129 V22 TOT/SRF= -0.33114 -0.00617 V22M TOT/SRF= -0.01126 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20801 -0.01126 0.00000 -0.20820 0.00000 0.00000 -0.01126 0.45426 0.00000 0.00000 0.45445 0.00000 0.00000 0.00000 -0.24625 0.00000 0.00000 -0.24625 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08373 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17480E+00 :EFG004: EFG = -8.86371 *10**21 V / m**2 V20 TOT/SRF= 3.83059 0.02141 V22 TOT/SRF= -6.65211 -0.03692 V22M TOT/SRF= -0.01254 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86370 -0.01254 0.00000 -8.86371 0.00000 0.00000 -0.01254 4.44052 0.00000 0.00000 4.44053 0.00000 0.00000 0.00000 4.42318 0.00000 0.00000 4.42318 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.678 -455.678 -0.561 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759202E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759202E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751045E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751045E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448513E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448513E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176245E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176245E-04 :DEN : DENSITY INTEGRALS = -24452.66448295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841391 -3.3834850 -3.3825291 -3.3818978 -3.3783632 :EIG00006: -3.3778468 -3.3767308 -3.3762485 -3.3733502 -3.3727726 :EIG00011: -3.3725168 -3.3719737 -2.0351752 -2.0350940 -2.0349836 :EIG00016: -2.0349582 -2.0349517 -2.0348761 -2.0348123 -2.0348103 :EIG00021: -2.0347998 -2.0347936 -2.0345766 -2.0345739 -2.0340838 :EIG00026: -2.0340749 -2.0340080 -2.0338719 -2.0338149 -2.0337728 :EIG00031: -2.0336937 -2.0336733 -1.4875724 -1.4780289 -0.4302679 :EIG00036: -0.4297261 -0.4246894 -0.3851536 -0.3795459 -0.3795384 :EIG00041: -0.3403189 -0.2403189 -0.2229868 -0.2030907 0.1560171 :EIG00046: 0.1724033 0.1826264 0.2748762 0.2868095 0.2880510 :EIG00051: 0.2964811 0.2998377 0.3257861 0.3392199 0.3552626 :EIG00056: 0.3554729 0.3709043 0.3716282 0.3839051 0.3884529 :EIG00061: 0.4294328 0.4322805 0.4342663 0.4408552 0.4529339 :EIG00066: 0.4547600 0.4722840 0.4736630 0.4925208 0.4934642 :EIG00071: 0.5145058 0.5361960 0.5458502 0.5892135 0.6946724 :EIG00076: 0.7007220 0.7016029 0.7547953 0.7676128 0.8238842 :EIG00081: 0.8289000 0.8546179 0.8798158 0.9350065 0.9352478 :EIG00086: 0.9379327 0.9412827 0.9525575 0.9734053 0.9813650 :EIG00091: 1.0282805 1.1003292 1.1004307 1.1034777 1.1061272 :EIG00096: 1.1249074 1.1342984 1.1545393 1.1553527 1.1571681 :EIG00101: 1.1605871 1.1628902 1.1629195 1.1751463 1.1786436 :EIG00106: 1.1815974 1.1896645 1.2089581 1.2092062 1.2386229 :EIG00111: 1.2613738 1.2734496 1.3137627 1.3784209 1.3784354 :EIG00116: 1.4458842 1.4473580 1.4830710 1.5013451 1.5068656 :EIG00121: 1.5106059 1.5315959 1.5433245 1.5617671 1.5620636 :EIG00126: 1.5641131 1.6013223 1.6149257 1.6348983 1.6405753 :EIG00131: 1.7247244 1.7318964 1.7614832 1.7970344 1.8701092 :EIG00136: 1.8810862 1.9246412 1.9364803 1.9381175 1.9989968 :EIG00141: 1.9991445 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417677 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435536 2.00000000 :BAN00063: 63 0.416482 0.449220 2.00000000 :BAN00064: 64 0.417612 0.454445 2.00000000 :BAN00065: 65 0.425557 0.469712 2.00000000 :BAN00066: 66 0.427029 0.472374 2.00000000 :BAN00067: 67 0.437026 0.479925 2.00000000 :BAN00068: 68 0.437724 0.496083 1.93446937 :BAN00069: 69 0.478330 0.570379 0.06374537 :BAN00070: 70 0.483785 0.575250 0.00178525 :BAN00071: 71 0.508483 0.599347 0.00000000 :BAN00072: 72 0.514489 0.605558 0.00000000 :BAN00073: 73 0.535778 0.632474 0.00000000 :BAN00074: 74 0.545837 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694672 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2305 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19366 0.53413 0.65953 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5222 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69605 -0.80519 1.50124 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809466 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16277 2.83851 0.43284 -0.27007 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057341 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77774 -0.87842 4.38053 4.39721 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883400525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138375432 Ry :2S 001: 2S -59.078433351 Ry :2PP001: 2P* -50.879706331 Ry :2P 001: 2P -49.964565223 Ry :3S 001: 3S -5.842646971 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138077365 Ry :2S 002: 2S -59.078037207 Ry :2PP002: 2P* -50.879322551 Ry :2P 002: 2P -49.964180403 Ry :3S 002: 3S -5.842246230 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.936 389.936 0.274 0.000 :1S 003: 1S -858.597138752 Ry :2S 003: 2S -108.076634026 Ry :2PP003: 2P* -96.557145487 Ry :2P 003: 2P -93.875376663 Ry :3S 003: 3S -12.950524553 Ry :3PP003: 3P* -9.080109281 Ry :3P 003: 3P -8.710111229 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445981466 Ry :2S 004: 2S -430.952163794 Ry :2PP004: 2P* -406.070108533 Ry :2P 004: 2P -378.048878543 Ry :3S 004: 3S -90.136995160 Ry :3PP004: 3P* -79.674554097 Ry :3P 004: 3P -74.261087176 Ry :3DD004: 3D* -55.837956085 Ry :3D 004: 3D -54.682659578 Ry :4S 004: 4S -16.849344124 Ry :4PP004: 4P* -13.045838458 Ry :4P 004: 4P -11.908351177 Ry :4DD004: 4D* -5.687045400 Ry :4D 004: 4D -5.493944926 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100649 0.000000 14798.379315 14804.479964 :RTO002: 2 6.098594 0.000000 14798.379431 14804.478025 :RTO003: 3 40.488512 0.000000 34820.814288 34861.302800 :RTO004: 4 272.518051 0.000000 320142.200975 320414.719026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552285 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092108 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4460519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514222 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518425 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093012 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030805 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000872 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0030805 for atom 2 spin 1) 0.0010943 :BIG check (qbig,qrms,qtot) 0.103D-02 0.119D-02 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66235 DISTAN 0.365D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.359D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Bounds 0.100D+00 0.200D+00 0.569D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.585 RED 0.998 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.176D-02 :DIRP : |BROYD|= 0.905D-04 |PRATT|= 0.105D-02 ANGLE= 156.9 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.453D-02 ANGLE= 109.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4460999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514175 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092953 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97561839 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.743 -65.742 -0.287 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.287 0.000 -65.742 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.287000000 0.000000000 -65.742000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97155 *10**21 V / m**2 V20 TOT/SRF= 0.84139 -0.02738 V22 TOT/SRF= -0.27199 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75777 0.00000 0.00000 -0.75777 0.00000 0.00000 0.00000 -0.21379 0.00000 0.00000 -0.21379 0.00000 0.00000 0.00000 0.97155 0.00000 0.00000 0.97155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55991 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.89997 *10**21 V / m**2 V20 TOT/SRF= 0.77939 -0.02775 V22 TOT/SRF= -0.31571 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76569 0.00000 0.00000 -0.76569 0.00000 0.00000 0.00000 -0.13428 0.00000 0.00000 -0.13428 0.00000 0.00000 0.00000 0.89997 0.00000 0.00000 0.89997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70160 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45456 *10**21 V / m**2 V20 TOT/SRF= -0.21339 0.00129 V22 TOT/SRF= -0.33117 -0.00617 V22M TOT/SRF= -0.01127 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20796 -0.01127 0.00000 -0.20816 0.00000 0.00000 -0.01127 0.45437 0.00000 0.00000 0.45456 0.00000 0.00000 0.00000 -0.24640 0.00000 0.00000 -0.24640 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08414 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86356 *10**21 V / m**2 V20 TOT/SRF= 3.83046 0.02141 V22 TOT/SRF= -6.65203 -0.03692 V22M TOT/SRF= -0.01265 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86355 -0.01265 0.00000 -8.86356 0.00000 0.00000 -0.01265 4.44052 0.00000 0.00000 4.44053 0.00000 0.00000 0.00000 4.42304 0.00000 0.00000 4.42304 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00197 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.669 -455.669 -0.576 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448526E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176286E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176286E-04 :DEN : DENSITY INTEGRALS = -24452.66408873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841398 -3.3834853 -3.3825303 -3.3818990 -3.3783639 :EIG00006: -3.3778470 -3.3767318 -3.3762495 -3.3733510 -3.3727734 :EIG00011: -3.3725172 -3.3719740 -2.0351776 -2.0350963 -2.0349860 :EIG00016: -2.0349606 -2.0349541 -2.0348785 -2.0348147 -2.0348127 :EIG00021: -2.0348022 -2.0347959 -2.0345789 -2.0345763 -2.0340862 :EIG00026: -2.0340773 -2.0340104 -2.0338743 -2.0338172 -2.0337751 :EIG00031: -2.0336960 -2.0336756 -1.4875714 -1.4780279 -0.4302667 :EIG00036: -0.4297250 -0.4246882 -0.3851523 -0.3795449 -0.3795372 :EIG00041: -0.3403185 -0.2403186 -0.2229867 -0.2030904 0.1560178 :EIG00046: 0.1724040 0.1826270 0.2748764 0.2868096 0.2880509 :EIG00051: 0.2964819 0.2998384 0.3257859 0.3392201 0.3552629 :EIG00056: 0.3554731 0.3709045 0.3716284 0.3839049 0.3884531 :EIG00061: 0.4294329 0.4322810 0.4342662 0.4408550 0.4529337 :EIG00066: 0.4547593 0.4722834 0.4736631 0.4925210 0.4934642 :EIG00071: 0.5145053 0.5361955 0.5458501 0.5892151 0.6946727 :EIG00076: 0.7007223 0.7016030 0.7547963 0.7676137 0.8238854 :EIG00081: 0.8289011 0.8546187 0.8798164 0.9350077 0.9352491 :EIG00086: 0.9379338 0.9412838 0.9525588 0.9734064 0.9813658 :EIG00091: 1.0282818 1.1003301 1.1004317 1.1034791 1.1061283 :EIG00096: 1.1249083 1.1342993 1.1545401 1.1553535 1.1571689 :EIG00101: 1.1605879 1.1628910 1.1629203 1.1751475 1.1786445 :EIG00106: 1.1815982 1.1896653 1.2089589 1.2092070 1.2386238 :EIG00111: 1.2613747 1.2734503 1.3137638 1.3784218 1.3784363 :EIG00116: 1.4458849 1.4473588 1.4830720 1.5013460 1.5068667 :EIG00121: 1.5106069 1.5315966 1.5433254 1.5617681 1.5620646 :EIG00126: 1.5641138 1.6013231 1.6149267 1.6348990 1.6405762 :EIG00131: 1.7247255 1.7318975 1.7614843 1.7970356 1.8701105 :EIG00136: 1.8810875 1.9246421 1.9364814 1.9381187 1.9989981 :EIG00141: 1.9991458 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417677 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435537 2.00000000 :BAN00063: 63 0.416481 0.449220 2.00000000 :BAN00064: 64 0.417611 0.454445 2.00000000 :BAN00065: 65 0.425557 0.469711 2.00000000 :BAN00066: 66 0.427029 0.472373 2.00000000 :BAN00067: 67 0.437026 0.479925 2.00000000 :BAN00068: 68 0.437724 0.496083 1.93446962 :BAN00069: 69 0.478330 0.570380 0.06374521 :BAN00070: 70 0.483785 0.575250 0.00178518 :BAN00071: 71 0.508484 0.599348 0.00000000 :BAN00072: 72 0.514489 0.605559 0.00000000 :BAN00073: 73 0.535778 0.632474 0.00000000 :BAN00074: 74 0.545836 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694673 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2305 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19397 0.53421 0.65975 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5221 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69599 -0.80515 1.50114 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809466 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16277 2.83848 0.43280 -0.27003 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057339 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77779 -0.87842 4.38054 4.39725 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883485909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138375850 Ry :2S 001: 2S -59.078435086 Ry :2PP001: 2P* -50.879707907 Ry :2P 001: 2P -49.964566812 Ry :3S 001: 3S -5.842648539 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138075327 Ry :2S 002: 2S -59.078036267 Ry :2PP002: 2P* -50.879321460 Ry :2P 002: 2P -49.964179325 Ry :3S 002: 3S -5.842246212 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.931 389.931 0.282 0.000 :1S 003: 1S -858.597143038 Ry :2S 003: 2S -108.076637830 Ry :2PP003: 2P* -96.557149379 Ry :2P 003: 2P -93.875380543 Ry :3S 003: 3S -12.950527101 Ry :3PP003: 3P* -9.080111803 Ry :3P 003: 3P -8.710113721 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445983533 Ry :2S 004: 2S -430.952165417 Ry :2PP004: 2P* -406.070110251 Ry :2P 004: 2P -378.048880228 Ry :3S 004: 3S -90.136996002 Ry :3PP004: 3P* -79.674554979 Ry :3P 004: 3P -74.261088019 Ry :3DD004: 3D* -55.837957031 Ry :3D 004: 3D -54.682660511 Ry :4S 004: 4S -16.849344191 Ry :4PP004: 4P* -13.045838497 Ry :4P 004: 4P -11.908351176 Ry :4DD004: 4D* -5.687045311 Ry :4D 004: 4D -5.493944823 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100646 0.000000 14798.379313 14804.479960 :RTO002: 2 6.098594 0.000000 14798.379408 14804.478002 :RTO003: 3 40.488556 0.000000 34820.814332 34861.302888 :RTO004: 4 272.518074 0.000000 320142.201105 320414.719178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552224 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092116 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4460999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514175 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092953 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000824 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000811 :DIS : CHARGE DISTANCE ( 0.0030777 for atom 2 spin 1) 0.0010971 :BIG check (qbig,qrms,qtot) 0.103D-02 0.119D-02 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66248 DISTAN 0.368D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.367D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.669 RED 1.003 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.853D-03 :DIRP : |BROYD|= 0.334D-04 |PRATT|= 0.108D-02 ANGLE= 147.4 DEGREES :DIRB : |BROYD|= 0.618D-04 |PRATT|= 0.454D-02 ANGLE= 121.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4461157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518383 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092925 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551023 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97562284 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.739 -65.738 -0.294 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.294 0.000 -65.738 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.294000000 0.000000000 -65.738000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97141 *10**21 V / m**2 V20 TOT/SRF= 0.84127 -0.02738 V22 TOT/SRF= -0.27193 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75763 0.00000 0.00000 -0.75763 0.00000 0.00000 0.00000 -0.21378 0.00000 0.00000 -0.21378 0.00000 0.00000 0.00000 0.97141 0.00000 0.00000 0.97141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55986 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.89979 *10**21 V / m**2 V20 TOT/SRF= 0.77924 -0.02775 V22 TOT/SRF= -0.31557 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76546 0.00000 0.00000 -0.76546 0.00000 0.00000 0.00000 -0.13433 0.00000 0.00000 -0.13433 0.00000 0.00000 0.00000 0.89979 0.00000 0.00000 0.89979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70143 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45461 *10**21 V / m**2 V20 TOT/SRF= -0.21334 0.00129 V22 TOT/SRF= -0.33124 -0.00617 V22M TOT/SRF= -0.01131 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20807 -0.01131 0.00000 -0.20826 0.00000 0.00000 -0.01131 0.45441 0.00000 0.00000 0.45461 0.00000 0.00000 0.00000 -0.24635 0.00000 0.00000 -0.24635 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0171 0.0000 0.0171 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08379 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86336 *10**21 V / m**2 V20 TOT/SRF= 3.83032 0.02141 V22 TOT/SRF= -6.65191 -0.03692 V22M TOT/SRF= -0.01276 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86334 -0.01276 0.00000 -8.86336 0.00000 0.00000 -0.01276 4.44047 0.00000 0.00000 4.44048 0.00000 0.00000 0.00000 4.42287 0.00000 0.00000 4.42287 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.673 -455.673 -0.582 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751002E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448523E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448523E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176323E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176323E-04 :DEN : DENSITY INTEGRALS = -24452.66372621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841403 -3.3834855 -3.3825313 -3.3819000 -3.3783644 :EIG00006: -3.3778473 -3.3767328 -3.3762504 -3.3733513 -3.3727738 :EIG00011: -3.3725169 -3.3719737 -2.0351794 -2.0350982 -2.0349879 :EIG00016: -2.0349624 -2.0349559 -2.0348803 -2.0348165 -2.0348145 :EIG00021: -2.0348040 -2.0347977 -2.0345808 -2.0345781 -2.0340881 :EIG00026: -2.0340791 -2.0340122 -2.0338762 -2.0338191 -2.0337769 :EIG00031: -2.0336978 -2.0336774 -1.4875712 -1.4780277 -0.4302663 :EIG00036: -0.4297248 -0.4246880 -0.3851520 -0.3795447 -0.3795370 :EIG00041: -0.3403188 -0.2403191 -0.2229871 -0.2030908 0.1560178 :EIG00046: 0.1724039 0.1826268 0.2748761 0.2868096 0.2880506 :EIG00051: 0.2964818 0.2998382 0.3257853 0.3392198 0.3552627 :EIG00056: 0.3554729 0.3709044 0.3716283 0.3839045 0.3884532 :EIG00061: 0.4294329 0.4322808 0.4342662 0.4408546 0.4529337 :EIG00066: 0.4547588 0.4722827 0.4736628 0.4925211 0.4934639 :EIG00071: 0.5145045 0.5361949 0.5458497 0.5892155 0.6946725 :EIG00076: 0.7007221 0.7016027 0.7547964 0.7676138 0.8238856 :EIG00081: 0.8289012 0.8546189 0.8798164 0.9350080 0.9352493 :EIG00086: 0.9379339 0.9412839 0.9525591 0.9734066 0.9813660 :EIG00091: 1.0282820 1.1003301 1.1004317 1.1034794 1.1061286 :EIG00096: 1.1249083 1.1342994 1.1545401 1.1553535 1.1571689 :EIG00101: 1.1605879 1.1628910 1.1629203 1.1751478 1.1786445 :EIG00106: 1.1815981 1.1896652 1.2089589 1.2092069 1.2386237 :EIG00111: 1.2613749 1.2734501 1.3137639 1.3784218 1.3784363 :EIG00116: 1.4458847 1.4473588 1.4830720 1.5013461 1.5068669 :EIG00121: 1.5106070 1.5315966 1.5433254 1.5617683 1.5620647 :EIG00126: 1.5641137 1.6013230 1.6149268 1.6348989 1.6405761 :EIG00131: 1.7247257 1.7318976 1.7614845 1.7970358 1.8701109 :EIG00136: 1.8810877 1.9246420 1.9364815 1.9381189 1.9989984 :EIG00141: 1.9991461 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417677 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435537 2.00000000 :BAN00063: 63 0.416481 0.449219 2.00000000 :BAN00064: 64 0.417611 0.454444 2.00000000 :BAN00065: 65 0.425557 0.469711 2.00000000 :BAN00066: 66 0.427029 0.472372 2.00000000 :BAN00067: 67 0.437026 0.479924 2.00000000 :BAN00068: 68 0.437724 0.496083 1.93446927 :BAN00069: 69 0.478330 0.570380 0.06374543 :BAN00070: 70 0.483785 0.575250 0.00178529 :BAN00071: 71 0.508484 0.599348 0.00000000 :BAN00072: 72 0.514488 0.605559 0.00000000 :BAN00073: 73 0.535778 0.632473 0.00000000 :BAN00074: 74 0.545835 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694672 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2306 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19416 0.53423 0.65993 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5221 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69614 -0.80515 1.50129 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809468 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16277 2.83847 0.43279 -0.27001 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057338 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77783 -0.87842 4.38055 4.39728 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883581077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138374635 Ry :2S 001: 2S -59.078435439 Ry :2PP001: 2P* -50.879708059 Ry :2P 001: 2P -49.964566981 Ry :3S 001: 3S -5.842649442 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138073375 Ry :2S 002: 2S -59.078035566 Ry :2PP002: 2P* -50.879320590 Ry :2P 002: 2P -49.964178470 Ry :3S 002: 3S -5.842246302 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.934 389.934 0.285 0.000 :1S 003: 1S -858.597145396 Ry :2S 003: 2S -108.076640131 Ry :2PP003: 2P* -96.557151692 Ry :2P 003: 2P -93.875382854 Ry :3S 003: 3S -12.950529037 Ry :3PP003: 3P* -9.080113724 Ry :3P 003: 3P -8.710115629 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445986650 Ry :2S 004: 2S -430.952167937 Ry :2PP004: 2P* -406.070112896 Ry :2P 004: 2P -378.048882831 Ry :3S 004: 3S -90.136997539 Ry :3PP004: 3P* -79.674556564 Ry :3P 004: 3P -74.261089559 Ry :3DD004: 3D* -55.837958696 Ry :3D 004: 3D -54.682662159 Ry :4S 004: 4S -16.849344872 Ry :4PP004: 4P* -13.045839153 Ry :4P 004: 4P -11.908351793 Ry :4DD004: 4D* -5.687045851 Ry :4D 004: 4D -5.493945351 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100644 0.000000 14798.379292 14804.479936 :RTO002: 2 6.098592 0.000000 14798.379384 14804.477976 :RTO003: 3 40.488584 0.000000 34820.814346 34861.302931 :RTO004: 4 272.518092 0.000000 320142.201257 320414.719349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092132 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4461157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518383 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092925 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551023 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030741 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000795 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0030741 for atom 2 spin 1) 0.0010974 :BIG check (qbig,qrms,qtot) 0.102D-02 0.119D-02 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66254 DISTAN 0.368D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.379D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Bounds 0.999D-01 0.200D+00 0.727D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.788 RED 1.001 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.999D-01 0.138D-02 :DIRP : |BROYD|= 0.243D-04 |PRATT|= 0.112D-02 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.430D-04 |PRATT|= 0.455D-02 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4461059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092934 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97562397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.740 -65.739 -0.297 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.297 0.000 -65.739 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.297000000 0.000000000 -65.739000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51426E+00 :EFG001: EFG = 0.97144 *10**21 V / m**2 V20 TOT/SRF= 0.84129 -0.02738 V22 TOT/SRF= -0.27199 -0.00114 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75771 0.00000 0.00000 -0.75771 0.00000 0.00000 0.00000 -0.21373 0.00000 0.00000 -0.21373 0.00000 0.00000 0.00000 0.97144 0.00000 0.00000 0.97144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.55997 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51434E+00 :EFG002: EFG = 0.89999 *10**21 V / m**2 V20 TOT/SRF= 0.77942 -0.02775 V22 TOT/SRF= -0.31564 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76564 0.00000 0.00000 -0.76564 0.00000 0.00000 0.00000 -0.13435 0.00000 0.00000 -0.13435 0.00000 0.00000 0.00000 0.89999 0.00000 0.00000 0.89999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70143 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.45457 *10**21 V / m**2 V20 TOT/SRF= -0.21339 0.00129 V22 TOT/SRF= -0.33118 -0.00617 V22M TOT/SRF= -0.01128 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20798 -0.01128 0.00000 -0.20817 0.00000 0.00000 -0.01128 0.45438 0.00000 0.00000 0.45457 0.00000 0.00000 0.00000 -0.24640 0.00000 0.00000 -0.24640 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0170 0.0000 0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08410 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17481E+00 :EFG004: EFG = -8.86343 *10**21 V / m**2 V20 TOT/SRF= 3.83039 0.02141 V22 TOT/SRF= -6.65194 -0.03692 V22M TOT/SRF= -0.01270 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86342 -0.01270 0.00000 -8.86343 0.00000 0.00000 -0.01270 4.44046 0.00000 0.00000 4.44048 0.00000 0.00000 0.00000 4.42295 0.00000 0.00000 4.42295 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.665 -455.664 -0.585 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2759228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751014E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448522E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448522E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176296E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2176296E-04 :DEN : DENSITY INTEGRALS = -24452.66370186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35863 -0.35863 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60468 -0.60468 :VZERO:v0,v0c,v0x -1.13736 -0.35863 -0.77873 v5,v5c,v5x -1.13736 -0.35863 -0.77873 :VZERY:v0,v0c,v0x -1.41478 -0.60468 -0.81010 v5,v5c,v5x -1.41478 -0.60468 -0.81010 :VZERX:v0,v0c,v0x -0.46431 0.19282 -0.65713 v5,v5c,v5x -0.46431 0.19282 -0.65713 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3841399 -3.3834850 -3.3825304 -3.3818991 -3.3783640 :EIG00006: -3.3778467 -3.3767319 -3.3762495 -3.3733511 -3.3727736 :EIG00011: -3.3725168 -3.3719736 -2.0351796 -2.0350984 -2.0349881 :EIG00016: -2.0349627 -2.0349562 -2.0348805 -2.0348167 -2.0348148 :EIG00021: -2.0348042 -2.0347980 -2.0345810 -2.0345783 -2.0340883 :EIG00026: -2.0340793 -2.0340125 -2.0338764 -2.0338193 -2.0337772 :EIG00031: -2.0336981 -2.0336777 -1.4875715 -1.4780279 -0.4302667 :EIG00036: -0.4297250 -0.4246883 -0.3851522 -0.3795449 -0.3795373 :EIG00041: -0.3403190 -0.2403193 -0.2229873 -0.2030909 0.1560177 :EIG00046: 0.1724037 0.1826268 0.2748762 0.2868096 0.2880508 :EIG00051: 0.2964815 0.2998381 0.3257859 0.3392199 0.3552627 :EIG00056: 0.3554729 0.3709046 0.3716284 0.3839048 0.3884533 :EIG00061: 0.4294330 0.4322806 0.4342663 0.4408550 0.4529338 :EIG00066: 0.4547593 0.4722834 0.4736630 0.4925211 0.4934642 :EIG00071: 0.5145052 0.5361954 0.5458501 0.5892151 0.6946724 :EIG00076: 0.7007220 0.7016027 0.7547961 0.7676137 0.8238854 :EIG00081: 0.8289011 0.8546187 0.8798164 0.9350078 0.9352491 :EIG00086: 0.9379336 0.9412837 0.9525588 0.9734063 0.9813658 :EIG00091: 1.0282816 1.1003299 1.1004315 1.1034791 1.1061283 :EIG00096: 1.1249081 1.1342991 1.1545399 1.1553533 1.1571687 :EIG00101: 1.1605876 1.1628908 1.1629201 1.1751475 1.1786442 :EIG00106: 1.1815979 1.1896650 1.2089587 1.2092068 1.2386235 :EIG00111: 1.2613745 1.2734499 1.3137636 1.3784216 1.3784361 :EIG00116: 1.4458845 1.4473586 1.4830718 1.5013458 1.5068666 :EIG00121: 1.5106067 1.5315964 1.5433252 1.5617680 1.5620645 :EIG00126: 1.5641136 1.6013228 1.6149266 1.6348987 1.6405760 :EIG00131: 1.7247254 1.7318974 1.7614842 1.7970355 1.8701106 :EIG00136: 1.8810875 1.9246418 1.9364812 1.9381187 1.9989981 :EIG00141: 1.9991459 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387323 0.417677 2.00000000 :BAN00061: 61 0.400020 0.432376 2.00000000 :BAN00062: 62 0.414425 0.435537 2.00000000 :BAN00063: 63 0.416481 0.449220 2.00000000 :BAN00064: 64 0.417611 0.454445 2.00000000 :BAN00065: 65 0.425557 0.469711 2.00000000 :BAN00066: 66 0.427029 0.472373 2.00000000 :BAN00067: 67 0.437026 0.479925 2.00000000 :BAN00068: 68 0.437724 0.496083 1.93447031 :BAN00069: 69 0.478330 0.570380 0.06374454 :BAN00070: 70 0.483785 0.575250 0.00178515 :BAN00071: 71 0.508484 0.599347 0.00000000 :BAN00072: 72 0.514489 0.605559 0.00000000 :BAN00073: 73 0.535778 0.632473 0.00000000 :BAN00074: 74 0.545836 0.634795 0.00000000 :BAN00075: 75 0.585488 0.694672 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48442 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.166431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4298 5.3063 0.0263 2.1511 2.1554 2.1233 1.1359 1.0639 1.0319 1.1059 0.9687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3678 0.2888 5.2306 0.4252 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.19403 0.53416 0.65987 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.968711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4254 7.1177 0.0263 2.1549 2.1500 2.1206 1.4486 1.2942 1.5221 1.4070 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2979 6.0620 -3.3391 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3634 0.2896 7.0420 0.3996 0.0201 0.3285 VXX VYY VZZ UP TO R :VZZ002: -0.69601 -0.80513 1.50114 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809469 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0169 0.0103 0.5280 0.5271 0.5298 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3860 9.9597 -2.0344 0.0004 -1.5509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5674 0.2904 0.0572 0.3937 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16280 2.83845 0.43280 -0.27000 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057339 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2031 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7517 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1899 0.2854 0.1978 0.3435 0.0230 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77781 -0.87842 4.38055 4.39727 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000003 :SUM : SUM OF EIGENVALUES = -157.883573250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138375662 Ry :2S 001: 2S -59.078435600 Ry :2PP001: 2P* -50.879708336 Ry :2P 001: 2P -49.964567248 Ry :3S 001: 3S -5.842649035 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138073012 Ry :2S 002: 2S -59.078034742 Ry :2PP002: 2P* -50.879319822 Ry :2P 002: 2P -49.964177697 Ry :3S 002: 3S -5.842245602 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.928 389.928 0.287 0.000 :1S 003: 1S -858.597146176 Ry :2S 003: 2S -108.076640747 Ry :2PP003: 2P* -96.557152338 Ry :2P 003: 2P -93.875383497 Ry :3S 003: 3S -12.950529285 Ry :3PP003: 3P* -9.080113973 Ry :3P 003: 3P -8.710115872 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445986377 Ry :2S 004: 2S -430.952167804 Ry :2PP004: 2P* -406.070112733 Ry :2P 004: 2P -378.048882678 Ry :3S 004: 3S -90.136997593 Ry :3PP004: 3P* -79.674556610 Ry :3P 004: 3P -74.261089612 Ry :3DD004: 3D* -55.837958729 Ry :3D 004: 3D -54.682662195 Ry :4S 004: 4S -16.849345001 Ry :4PP004: 4P* -13.045839281 Ry :4P 004: 4P -11.908351922 Ry :4DD004: 4D* -5.687045983 Ry :4D 004: 4D -5.493945483 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100643 0.000000 14798.379309 14804.479952 :RTO002: 2 6.098592 0.000000 14798.379384 14804.477976 :RTO003: 3 40.488583 0.000000 34820.814358 34861.302940 :RTO004: 4 272.518094 0.000000 320142.201235 320414.719329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3803407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0552096 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092145 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94610 1.00015 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4461059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0518393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092934 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021707 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000792 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0030672 for atom 2 spin 1) 0.0010954 :BIG check (qbig,qrms,qtot) 0.102D-02 0.119D-02 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.66250 DISTAN 0.368D-02 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.177D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.387D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Bounds 0.100D+00 0.200D+00 0.508D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.865 RED 0.998 PRED 0.001 NEXT 0.197 :INFO : DMIXM and Projections 0.100D+00 0.197D+00 :DIRP : |BROYD|= 0.129D-01 |PRATT|= 0.114D-02 ANGLE= 16.1 DEGREES :DIRB : |BROYD|= 0.213D-01 |PRATT|= 0.455D-02 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4402867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8099185 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97561857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.737 -65.736 -0.298 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.298 0.000 -65.736 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.298000000 0.000000000 -65.736000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51417E+00 :EFG001: EFG = 0.98819 *10**21 V / m**2 V20 TOT/SRF= 0.85580 -0.02720 V22 TOT/SRF= -0.29927 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79337 0.00000 0.00000 -0.79337 0.00000 0.00000 0.00000 -0.19483 0.00000 0.00000 -0.19483 0.00000 0.00000 0.00000 0.98819 0.00000 0.00000 0.98819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.60569 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51418E+00 :EFG002: EFG = 0.97977 *10**21 V / m**2 V20 TOT/SRF= 0.84851 -0.02736 V22 TOT/SRF= -0.34900 -0.00141 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83888 0.00000 0.00000 -0.83888 0.00000 0.00000 0.00000 -0.14089 0.00000 0.00000 -0.14089 0.00000 0.00000 0.00000 0.97977 0.00000 0.00000 0.97977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.71241 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29512E+00 :EFG003: EFG = 0.43918 *10**21 V / m**2 V20 TOT/SRF= -0.23191 0.00122 V22 TOT/SRF= -0.30527 -0.00614 V22M TOT/SRF= 0.00360 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17138 0.00360 0.00000 -0.17140 0.00000 0.00000 0.00360 0.43916 0.00000 0.00000 0.43918 0.00000 0.00000 0.00000 -0.26779 0.00000 0.00000 -0.26779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0059 0.0000 -0.0059 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.21947 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17458E+00 :EFG004: EFG = -8.88878 *10**21 V / m**2 V20 TOT/SRF= 3.85763 0.02145 V22 TOT/SRF= -6.66157 -0.03683 V22M TOT/SRF= 0.01145 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.88877 0.01145 0.00000 -8.88878 0.00000 0.00000 0.01145 4.43436 0.00000 0.00000 4.43437 0.00000 0.00000 0.00000 4.45441 0.00000 0.00000 4.45441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0009 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 452.535 -452.534 -0.967 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754880E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756516E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447533E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164170E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164170E-04 :DEN : DENSITY INTEGRALS = -24452.67440380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35808 -0.35808 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60451 -0.60451 :VZERO:v0,v0c,v0x -1.13671 -0.35808 -0.77863 v5,v5c,v5x -1.13671 -0.35808 -0.77863 :VZERY:v0,v0c,v0x -1.41450 -0.60451 -0.80999 v5,v5c,v5x -1.41450 -0.60451 -0.80999 :VZERX:v0,v0c,v0x -0.46427 0.19278 -0.65705 v5,v5c,v5x -0.46427 0.19278 -0.65705 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839340 -3.3832361 -3.3821127 -3.3814812 -3.3781621 :EIG00006: -3.3775908 -3.3763047 -3.3758220 -3.3732104 -3.3726311 :EIG00011: -3.3724434 -3.3719017 -2.0351674 -2.0350855 -2.0349759 :EIG00016: -2.0349504 -2.0349439 -2.0348585 -2.0348024 -2.0347941 :EIG00021: -2.0347912 -2.0347850 -2.0345589 -2.0345562 -2.0340676 :EIG00026: -2.0340603 -2.0339968 -2.0338600 -2.0338052 -2.0337681 :EIG00031: -2.0336874 -2.0336643 -1.4877200 -1.4781750 -0.4304533 :EIG00036: -0.4298879 -0.4248531 -0.3853199 -0.3797185 -0.3796999 :EIG00041: -0.3403897 -0.2403903 -0.2230447 -0.2031556 0.1559569 :EIG00046: 0.1723060 0.1826337 0.2749576 0.2867909 0.2881535 :EIG00051: 0.2963581 0.2997787 0.3260415 0.3392514 0.3552430 :EIG00056: 0.3554827 0.3709920 0.3717107 0.3840513 0.3884597 :EIG00061: 0.4294482 0.4321934 0.4343414 0.4410305 0.4529897 :EIG00066: 0.4549998 0.4725793 0.4737563 0.4925241 0.4935723 :EIG00071: 0.5148420 0.5364410 0.5460303 0.5889937 0.6946103 :EIG00076: 0.7006603 0.7016158 0.7546502 0.7675378 0.8237295 :EIG00081: 0.8287941 0.8545316 0.8798103 0.9348579 0.9351121 :EIG00086: 0.9377693 0.9411438 0.9523578 0.9732673 0.9812658 :EIG00091: 1.0280880 1.1001728 1.1002730 1.1032893 1.1059725 :EIG00096: 1.1247771 1.1341434 1.1543923 1.1552400 1.1570115 :EIG00101: 1.1604401 1.1627577 1.1627850 1.1749728 1.1784943 :EIG00106: 1.1814546 1.1895293 1.2088455 1.2091173 1.2384821 :EIG00111: 1.2612022 1.2733451 1.3135993 1.3783091 1.3783173 :EIG00116: 1.4457692 1.4472508 1.4829523 1.5012102 1.5067243 :EIG00121: 1.5104778 1.5314760 1.5431884 1.5616065 1.5619203 :EIG00126: 1.5640816 1.6012167 1.6147839 1.6348048 1.6405272 :EIG00131: 1.7245783 1.7317510 1.7613427 1.7969018 1.8699377 :EIG00136: 1.8809404 1.9245080 1.9363178 1.9379819 1.9988479 :EIG00141: 1.9990013 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387361 0.417760 2.00000000 :BAN00061: 61 0.400046 0.432463 2.00000000 :BAN00062: 62 0.414552 0.435547 2.00000000 :BAN00063: 63 0.416635 0.449450 2.00000000 :BAN00064: 64 0.417803 0.454685 2.00000000 :BAN00065: 65 0.425667 0.469998 2.00000000 :BAN00066: 66 0.427132 0.472662 2.00000000 :BAN00067: 67 0.437113 0.480082 2.00000000 :BAN00068: 68 0.437787 0.496185 1.93488575 :BAN00069: 69 0.478437 0.570345 0.06340137 :BAN00070: 70 0.483866 0.575193 0.00171288 :BAN00071: 71 0.508491 0.599318 0.00000000 :BAN00072: 72 0.514825 0.605523 0.00000000 :BAN00073: 73 0.535943 0.632494 0.00000000 :BAN00074: 74 0.546091 0.634819 0.00000000 :BAN00075: 75 0.585545 0.694610 0.00000000 Energy to separate low and high energystates: 0.10596 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.163669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3035 0.0263 2.1511 2.1555 2.1233 1.1355 1.0631 1.0310 1.1049 0.9691 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3679 0.2888 5.2278 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.13542 0.50552 0.62990 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3924 6.4255 7.1155 0.0263 2.1549 2.1500 2.1206 1.4486 1.2932 1.5214 1.4064 1.4459 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0398 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64422 -0.79791 1.44214 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585310.0169 0.0103 0.5282 0.5272 0.5299 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3863 9.9597 -2.0343 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5679 0.2904 0.0572 0.3938 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17113 2.83139 0.43891 -0.26778 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057759 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2035 0.0240 1.6553 1.6432 1.6432 0.0441 0.0405 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7517 -0.3976 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2854 0.1982 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77073 -0.87871 4.37966 4.39107 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.876855278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138635236 Ry :2S 001: 2S -59.078364572 Ry :2PP001: 2P* -50.879681008 Ry :2P 001: 2P -49.964536162 Ry :3S 001: 3S -5.842406809 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137992813 Ry :2S 002: 2S -59.077737534 Ry :2PP002: 2P* -50.879049774 Ry :2P 002: 2P -49.963905380 Ry :3S 002: 3S -5.841956524 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 387.944 387.943 0.636 0.000 :1S 003: 1S -858.597249844 Ry :2S 003: 2S -108.076706653 Ry :2PP003: 2P* -96.557225738 Ry :2P 003: 2P -93.875455913 Ry :3S 003: 3S -12.950507856 Ry :3PP003: 3P* -9.080093582 Ry :3P 003: 3P -8.710094531 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445785015 Ry :2S 004: 2S -430.952041800 Ry :2PP004: 2P* -406.069971164 Ry :2P 004: 2P -378.048746397 Ry :3S 004: 3S -90.136986888 Ry :3PP004: 3P* -79.674540380 Ry :3P 004: 3P -74.261078327 Ry :3DD004: 3D* -55.837933734 Ry :3D 004: 3D -54.682639043 Ry :4S 004: 4S -16.849410123 Ry :4PP004: 4P* -13.045906022 Ry :4P 004: 4P -11.908421481 Ry :4DD004: 4D* -5.687121368 Ry :4D 004: 4D -5.494021848 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100019 0.000000 14798.384549 14804.484567 :RTO002: 2 6.098338 0.000000 14798.380216 14804.478554 :RTO003: 3 40.485692 0.000000 34820.816758 34861.302451 :RTO004: 4 272.518603 0.000000 320142.185282 320414.703885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3876481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518385 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523898 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8096267 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0556299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94587 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4402867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8099185 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001468 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001495 :DIS : CHARGE DISTANCE ( 0.0003444 for atom 1 spin 1) 0.0002518 :BIG check (qbig,qrms,qtot) 0.115D-03 0.188D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64549 DISTAN 0.131D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.281D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.362D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Bounds 0.200D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.624 RED 0.176 PRED 0.197 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.441D-03 |PRATT|= 0.385D-03 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.850D-03 |PRATT|= 0.804D-03 ANGLE= 6.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4404879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523674 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098817 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97449317 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 64.592 -64.591 -0.331 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.331 0.000 -64.591 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.331000000 0.000000000 -64.591000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51414E+00 :EFG001: EFG = 0.98631 *10**21 V / m**2 V20 TOT/SRF= 0.85417 -0.02722 V22 TOT/SRF= -0.30211 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79526 0.00000 0.00000 -0.79526 0.00000 0.00000 0.00000 -0.19105 0.00000 0.00000 -0.19105 0.00000 0.00000 0.00000 0.98631 0.00000 0.00000 0.98631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61260 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51416E+00 :EFG002: EFG = 0.97686 *10**21 V / m**2 V20 TOT/SRF= 0.84599 -0.02738 V22 TOT/SRF= -0.34637 -0.00140 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83480 0.00000 0.00000 -0.83480 0.00000 0.00000 0.00000 -0.14206 0.00000 0.00000 -0.14206 0.00000 0.00000 0.00000 0.97686 0.00000 0.00000 0.97686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70915 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29511E+00 :EFG003: EFG = 0.43969 *10**21 V / m**2 V20 TOT/SRF= -0.23260 0.00122 V22 TOT/SRF= -0.30537 -0.00615 V22M TOT/SRF= 0.00459 0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17108 0.00459 0.00000 -0.17111 0.00000 0.00000 0.00459 0.43966 0.00000 0.00000 0.43969 0.00000 0.00000 0.00000 -0.26858 0.00000 0.00000 -0.26858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0075 0.0000 -0.0075 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.22167 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17461E+00 :EFG004: EFG = -8.88332 *10**21 V / m**2 V20 TOT/SRF= 3.85459 0.02144 V22 TOT/SRF= -6.65787 -0.03682 V22M TOT/SRF= 0.00986 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.88332 0.00986 0.00000 -8.88332 0.00000 0.00000 0.00986 4.43242 0.00000 0.00000 4.43243 0.00000 0.00000 0.00000 4.45089 0.00000 0.00000 4.45089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.302 -453.301 -0.796 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756344E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447290E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447290E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164724E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164724E-04 :DEN : DENSITY INTEGRALS = -24452.67375037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35811 -0.35811 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60451 -0.60451 :VZERO:v0,v0c,v0x -1.13674 -0.35811 -0.77863 v5,v5c,v5x -1.13674 -0.35811 -0.77863 :VZERY:v0,v0c,v0x -1.41451 -0.60451 -0.80999 v5,v5c,v5x -1.41451 -0.60451 -0.80999 :VZERX:v0,v0c,v0x -0.46427 0.19278 -0.65705 v5,v5c,v5x -0.46427 0.19278 -0.65705 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839629 -3.3832469 -3.3821331 -3.3815016 -3.3781930 :EIG00006: -3.3775995 -3.3763237 -3.3758411 -3.3732329 -3.3726542 :EIG00011: -3.3724461 -3.3719038 -2.0351861 -2.0351037 -2.0349946 :EIG00016: -2.0349691 -2.0349626 -2.0348772 -2.0348207 -2.0348128 :EIG00021: -2.0348095 -2.0348033 -2.0345776 -2.0345750 -2.0340865 :EIG00026: -2.0340792 -2.0340157 -2.0338789 -2.0338234 -2.0337863 :EIG00031: -2.0337055 -2.0336825 -1.4876926 -1.4781476 -0.4304238 :EIG00036: -0.4298605 -0.4248347 -0.3852972 -0.3796884 -0.3796723 :EIG00041: -0.3404047 -0.2404037 -0.2230608 -0.2031665 0.1559439 :EIG00046: 0.1723037 0.1826182 0.2749426 0.2867746 0.2881383 :EIG00051: 0.2963592 0.2997713 0.3260195 0.3392365 0.3552278 :EIG00056: 0.3554677 0.3709784 0.3716965 0.3840360 0.3884439 :EIG00061: 0.4294419 0.4321861 0.4343283 0.4410148 0.4529717 :EIG00066: 0.4549834 0.4725570 0.4737433 0.4925110 0.4935597 :EIG00071: 0.5148203 0.5364238 0.5460134 0.5890167 0.6946044 :EIG00076: 0.7006533 0.7016103 0.7546493 0.7675415 0.8237417 :EIG00081: 0.8287997 0.8545285 0.8797993 0.9348673 0.9351224 :EIG00086: 0.9377812 0.9411550 0.9523843 0.9732767 0.9812605 :EIG00091: 1.0281106 1.1001973 1.1002985 1.1033181 1.1059724 :EIG00096: 1.1247988 1.1341686 1.1544202 1.1552561 1.1570400 :EIG00101: 1.1604630 1.1627772 1.1628048 1.1749917 1.1785216 :EIG00106: 1.1814835 1.1895537 1.2088429 1.2091146 1.2385003 :EIG00111: 1.2612107 1.2733425 1.3136100 1.3783143 1.3783230 :EIG00116: 1.4457722 1.4472466 1.4829503 1.5012076 1.5067300 :EIG00121: 1.5104731 1.5314731 1.5431875 1.5616176 1.5619325 :EIG00126: 1.5640712 1.6012117 1.6147955 1.6347936 1.6405121 :EIG00131: 1.7245823 1.7317595 1.7613446 1.7968975 1.8699367 :EIG00136: 1.8809388 1.9245134 1.9363175 1.9379866 1.9988470 :EIG00141: 1.9990010 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387344 0.417749 2.00000000 :BAN00061: 61 0.400033 0.432449 2.00000000 :BAN00062: 62 0.414543 0.435540 2.00000000 :BAN00063: 63 0.416617 0.449433 2.00000000 :BAN00064: 64 0.417788 0.454669 2.00000000 :BAN00065: 65 0.425653 0.469976 2.00000000 :BAN00066: 66 0.427118 0.472637 2.00000000 :BAN00067: 67 0.437101 0.480063 2.00000000 :BAN00068: 68 0.437776 0.496175 1.93485634 :BAN00069: 69 0.478424 0.570346 0.06342851 :BAN00070: 70 0.483854 0.575195 0.00171515 :BAN00071: 71 0.508479 0.599317 0.00000000 :BAN00072: 72 0.514804 0.605523 0.00000000 :BAN00073: 73 0.535927 0.632485 0.00000000 :BAN00074: 74 0.546072 0.634809 0.00000000 :BAN00075: 75 0.585534 0.694604 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.164248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3041 0.0263 2.1511 2.1555 2.1233 1.1356 1.0631 1.0312 1.1049 0.9693 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3679 0.2888 5.2284 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.13312 0.50246 0.63066 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3924 6.4255 7.1153 0.0263 2.1549 2.1500 2.1206 1.4486 1.2932 1.5214 1.4063 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0396 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64599 -0.79754 1.44353 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585310.0169 0.0103 0.5282 0.5272 0.5299 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5678 0.2904 0.0572 0.3938 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17116 2.83030 0.43846 -0.26730 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057684 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2034 0.0240 1.6553 1.6432 1.6432 0.0441 0.0405 0.0468 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2854 0.1981 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77121 -0.87806 4.37958 4.39163 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878381924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138600631 Ry :2S 001: 2S -59.078368357 Ry :2PP001: 2P* -50.879679624 Ry :2P 001: 2P -49.964535227 Ry :3S 001: 3S -5.842438367 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137956086 Ry :2S 002: 2S -59.077720682 Ry :2PP002: 2P* -50.879030129 Ry :2P 002: 2P -49.963885977 Ry :3S 002: 3S -5.841959156 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.391 388.391 0.535 0.000 :1S 003: 1S -858.597246395 Ry :2S 003: 2S -108.076710977 Ry :2PP003: 2P* -96.557228631 Ry :2P 003: 2P -93.875458992 Ry :3S 003: 3S -12.950526665 Ry :3PP003: 3P* -9.080112295 Ry :3P 003: 3P -8.710113386 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445801878 Ry :2S 004: 2S -430.952047404 Ry :2PP004: 2P* -406.069979092 Ry :2P 004: 2P -378.048753536 Ry :3S 004: 3S -90.136975272 Ry :3PP004: 3P* -79.674529592 Ry :3P 004: 3P -74.261066798 Ry :3DD004: 3D* -55.837924261 Ry :3D 004: 3D -54.682629294 Ry :4S 004: 4S -16.849387387 Ry :4PP004: 4P* -13.045883106 Ry :4P 004: 4P -11.908398207 Ry :4DD004: 4D* -5.687097514 Ry :4D 004: 4D -5.493997885 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100181 0.000000 14798.383723 14804.483904 :RTO002: 2 6.098399 0.000000 14798.379657 14804.478056 :RTO003: 3 40.486161 0.000000 34820.816320 34861.302481 :RTO004: 4 272.517667 0.000000 320142.187612 320414.705280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3871309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8096341 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94571 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4404879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523674 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098817 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001072 :DIS : CHARGE DISTANCE ( 0.0003238 for atom 1 spin 1) 0.0002254 :BIG check (qbig,qrms,qtot) 0.108D-03 0.168D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64586 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.269D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.344D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Bounds 0.107D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.443 RED 0.943 PRED 0.991 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.330D-03 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.758D-03 ANGLE= 17.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4405032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098713 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97455688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 64.911 -64.910 -0.261 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.261 0.000 -64.910 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.261000000 0.000000000 -64.910000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51414E+00 :EFG001: EFG = 0.98557 *10**21 V / m**2 V20 TOT/SRF= 0.85353 -0.02722 V22 TOT/SRF= -0.30402 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79680 0.00000 0.00000 -0.79680 0.00000 0.00000 0.00000 -0.18877 0.00000 0.00000 -0.18877 0.00000 0.00000 0.00000 0.98557 0.00000 0.00000 0.98557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.61694 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51415E+00 :EFG002: EFG = 0.97545 *10**21 V / m**2 V20 TOT/SRF= 0.84476 -0.02738 V22 TOT/SRF= -0.34514 -0.00140 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83286 0.00000 0.00000 -0.83286 0.00000 0.00000 0.00000 -0.14259 0.00000 0.00000 -0.14259 0.00000 0.00000 0.00000 0.97545 0.00000 0.00000 0.97545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.70765 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29511E+00 :EFG003: EFG = 0.43984 *10**21 V / m**2 V20 TOT/SRF= -0.23306 0.00122 V22 TOT/SRF= -0.30523 -0.00616 V22M TOT/SRF= 0.00524 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17068 0.00524 0.00000 -0.17072 0.00000 0.00000 0.00524 0.43979 0.00000 0.00000 0.43984 0.00000 0.00000 0.00000 -0.26912 0.00000 0.00000 -0.26912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0086 0.0000 -0.0086 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.22371 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17462E+00 :EFG004: EFG = -8.88018 *10**21 V / m**2 V20 TOT/SRF= 3.85297 0.02144 V22 TOT/SRF= -6.65566 -0.03681 V22M TOT/SRF= 0.00904 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.88017 0.00904 0.00000 -8.88018 0.00000 0.00000 0.00904 4.43114 0.00000 0.00000 4.43115 0.00000 0.00000 0.00000 4.44903 0.00000 0.00000 4.44903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.639 -453.638 -0.791 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756295E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756295E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447153E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164976E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2164976E-04 :DEN : DENSITY INTEGRALS = -24452.67473314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35812 -0.35812 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60451 -0.60451 :VZERO:v0,v0c,v0x -1.13675 -0.35812 -0.77863 v5,v5c,v5x -1.13675 -0.35812 -0.77863 :VZERY:v0,v0c,v0x -1.41451 -0.60451 -0.80999 v5,v5c,v5x -1.41451 -0.60451 -0.80999 :VZERX:v0,v0c,v0x -0.46427 0.19278 -0.65705 v5,v5c,v5x -0.46427 0.19278 -0.65705 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839529 -3.3832566 -3.3821287 -3.3814972 -3.3781808 :EIG00006: -3.3776115 -3.3763240 -3.3758414 -3.3732137 -3.3726341 :EIG00011: -3.3724586 -3.3719171 -2.0351916 -2.0351089 -2.0350001 :EIG00016: -2.0349746 -2.0349681 -2.0348827 -2.0348260 -2.0348181 :EIG00021: -2.0348147 -2.0348084 -2.0345831 -2.0345804 -2.0340920 :EIG00026: -2.0340848 -2.0340212 -2.0338844 -2.0338286 -2.0337915 :EIG00031: -2.0337107 -2.0336877 -1.4876836 -1.4781386 -0.4304140 :EIG00036: -0.4298517 -0.4248296 -0.3852905 -0.3796783 -0.3796633 :EIG00041: -0.3404115 -0.2404100 -0.2230681 -0.2031718 0.1559390 :EIG00046: 0.1723027 0.1826130 0.2749396 0.2867708 0.2881363 :EIG00051: 0.2963588 0.2997684 0.3260170 0.3392324 0.3552233 :EIG00056: 0.3554635 0.3709774 0.3716962 0.3840359 0.3884416 :EIG00061: 0.4294436 0.4321827 0.4343287 0.4410139 0.4529706 :EIG00066: 0.4549848 0.4725555 0.4737418 0.4925092 0.4935596 :EIG00071: 0.5148200 0.5364239 0.5460130 0.5890236 0.6946023 :EIG00076: 0.7006519 0.7016103 0.7546476 0.7675439 0.8237456 :EIG00081: 0.8288015 0.8545280 0.8797967 0.9348695 0.9351252 :EIG00086: 0.9377842 0.9411586 0.9523928 0.9732792 0.9812588 :EIG00091: 1.0281174 1.1002053 1.1003070 1.1033276 1.1059715 :EIG00096: 1.1248059 1.1341765 1.1544294 1.1552613 1.1570494 :EIG00101: 1.1604700 1.1627832 1.1628109 1.1749976 1.1785304 :EIG00106: 1.1814929 1.1895613 1.2088412 1.2091130 1.2385058 :EIG00111: 1.2612128 1.2733407 1.3136128 1.3783153 1.3783243 :EIG00116: 1.4457722 1.4472442 1.4829486 1.5012060 1.5067311 :EIG00121: 1.5104701 1.5314713 1.5431857 1.5616209 1.5619366 :EIG00126: 1.5640680 1.6012091 1.6147988 1.6347888 1.6405060 :EIG00131: 1.7245825 1.7317620 1.7613445 1.7968951 1.8699349 :EIG00136: 1.8809373 1.9245145 1.9363158 1.9379877 1.9988457 :EIG00141: 1.9990001 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387342 0.417753 2.00000000 :BAN00061: 61 0.400031 0.432449 2.00000000 :BAN00062: 62 0.414522 0.435541 2.00000000 :BAN00063: 63 0.416615 0.449434 2.00000000 :BAN00064: 64 0.417782 0.454670 2.00000000 :BAN00065: 65 0.425653 0.469975 2.00000000 :BAN00066: 66 0.427118 0.472639 2.00000000 :BAN00067: 67 0.437101 0.480062 2.00000000 :BAN00068: 68 0.437770 0.496174 1.93484504 :BAN00069: 69 0.478423 0.570351 0.06343931 :BAN00070: 70 0.483853 0.575198 0.00171565 :BAN00071: 71 0.508477 0.599318 0.00000000 :BAN00072: 72 0.514803 0.605524 0.00000000 :BAN00073: 73 0.535928 0.632484 0.00000000 :BAN00074: 74 0.546072 0.634808 0.00000000 :BAN00075: 75 0.585534 0.694602 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.163646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3035 0.0263 2.1511 2.1555 2.1233 1.1355 1.0631 1.0310 1.1048 0.9691 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3679 0.2888 5.2278 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.13124 0.50030 0.63094 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4255 7.1157 0.0263 2.1549 2.1500 2.1206 1.4487 1.2933 1.5215 1.4064 1.4459 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0401 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.64774 -0.79609 1.44384 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585410.0169 0.0103 0.5282 0.5272 0.5299 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5679 0.2904 0.0572 0.3938 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17087 2.83197 0.43876 -0.26788 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057679 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2034 0.0240 1.6553 1.6432 1.6432 0.0441 0.0405 0.0468 0.0458 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2854 0.1981 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77068 -0.87858 4.37923 4.39145 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878567692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138519767 Ry :2S 001: 2S -59.078309430 Ry :2PP001: 2P* -50.879617511 Ry :2P 001: 2P -49.964473395 Ry :3S 001: 3S -5.842410321 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137972313 Ry :2S 002: 2S -59.077744447 Ry :2PP002: 2P* -50.879052963 Ry :2P 002: 2P -49.963908889 Ry :3S 002: 3S -5.841982507 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.592 388.591 0.527 0.000 :1S 003: 1S -858.597236279 Ry :2S 003: 2S -108.076706042 Ry :2PP003: 2P* -96.557222747 Ry :2P 003: 2P -93.875453231 Ry :3S 003: 3S -12.950531846 Ry :3PP003: 3P* -9.080117464 Ry :3P 003: 3P -8.710118709 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445813409 Ry :2S 004: 2S -430.952053340 Ry :2PP004: 2P* -406.069986174 Ry :2P 004: 2P -378.048760228 Ry :3S 004: 3S -90.136972875 Ry :3PP004: 3P* -79.674527596 Ry :3P 004: 3P -74.261064448 Ry :3DD004: 3D* -55.837922889 Ry :3D 004: 3D -54.682627790 Ry :4S 004: 4S -16.849379998 Ry :4PP004: 4P* -13.045875655 Ry :4P 004: 4P -11.908390612 Ry :4DD004: 4D* -5.687089707 Ry :4D 004: 4D -5.493990036 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100169 0.000000 14798.382914 14804.483083 :RTO002: 2 6.098501 0.000000 14798.379605 14804.478106 :RTO003: 3 40.486361 0.000000 34820.816002 34861.302364 :RTO004: 4 272.517431 0.000000 320142.188711 320414.706143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3871414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8096576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94592 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4405032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098713 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003571 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002267 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000971 :DIS : CHARGE DISTANCE ( 0.0003571 for atom 2 spin 1) 0.0002491 :BIG check (qbig,qrms,qtot) 0.119D-03 0.188D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64591 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Bounds 0.103D+00 0.200D+00 0.194D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.316 RED 0.990 PRED 0.980 NEXT 0.517 :INFO : DMIXM and Projections 0.103D+00 0.517D+00 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.291D-03 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.352D-02 |PRATT|= 0.752D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4406163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0524034 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097947 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97455685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.048 -65.047 -0.264 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.264 0.000 -65.047 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.264000000 0.000000000 -65.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51408E+00 :EFG001: EFG = 0.97964 *10**21 V / m**2 V20 TOT/SRF= 0.84839 -0.02725 V22 TOT/SRF= -0.31685 -0.00136 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80667 0.00000 0.00000 -0.80667 0.00000 0.00000 0.00000 -0.17297 0.00000 0.00000 -0.17297 0.00000 0.00000 0.00000 0.97964 0.00000 0.00000 0.97964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64686 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51410E+00 :EFG002: EFG = 0.97003 *10**21 V / m**2 V20 TOT/SRF= 0.84007 -0.02741 V22 TOT/SRF= -0.33783 -0.00137 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82285 0.00000 0.00000 -0.82285 0.00000 0.00000 0.00000 -0.14718 0.00000 0.00000 -0.14718 0.00000 0.00000 0.00000 0.97003 0.00000 0.00000 0.97003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69654 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29506E+00 :EFG003: EFG = 0.44060 *10**21 V / m**2 V20 TOT/SRF= -0.23747 0.00120 V22 TOT/SRF= -0.30331 -0.00619 V22M TOT/SRF= 0.01056 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16621 0.01056 0.00000 -0.16639 0.00000 0.00000 0.01056 0.44041 0.00000 0.00000 0.44060 0.00000 0.00000 0.00000 -0.27420 0.00000 0.00000 -0.27420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0174 0.0000 -0.0174 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.24469 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.85912 *10**21 V / m**2 V20 TOT/SRF= 3.84258 0.02140 V22 TOT/SRF= -6.64061 -0.03678 V22M TOT/SRF= 0.00435 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85912 0.00435 0.00000 -8.85912 0.00000 0.00000 0.00435 4.42209 0.00000 0.00000 4.42209 0.00000 0.00000 0.00000 4.43703 0.00000 0.00000 4.43703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00169 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.568 -455.568 -0.298 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755111E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755111E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446172E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446172E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2166355E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2166355E-04 :DEN : DENSITY INTEGRALS = -24452.67692220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35816 -0.35816 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60452 -0.60452 :VZERO:v0,v0c,v0x -1.13680 -0.35816 -0.77864 v5,v5c,v5x -1.13680 -0.35816 -0.77864 :VZERY:v0,v0c,v0x -1.41452 -0.60452 -0.81000 v5,v5c,v5x -1.41452 -0.60452 -0.81000 :VZERX:v0,v0c,v0x -0.46427 0.19278 -0.65706 v5,v5c,v5x -0.46427 0.19278 -0.65706 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839656 -3.3832336 -3.3821066 -3.3814750 -3.3781971 :EIG00006: -3.3775842 -3.3763029 -3.3758202 -3.3732002 -3.3726210 :EIG00011: -3.3724293 -3.3718874 -2.0352470 -2.0351622 -2.0350555 :EIG00016: -2.0350300 -2.0350235 -2.0349371 -2.0348800 -2.0348718 :EIG00021: -2.0348680 -2.0348618 -2.0346375 -2.0346348 -2.0341472 :EIG00026: -2.0341402 -2.0340769 -2.0339401 -2.0338816 -2.0338450 :EIG00031: -2.0337639 -2.0337407 -1.4876308 -1.4780858 -0.4303552 :EIG00036: -0.4297993 -0.4248002 -0.3852504 -0.3796178 -0.3796101 :EIG00041: -0.3404582 -0.2404551 -0.2231192 -0.2032101 0.1559071 :EIG00046: 0.1722941 0.1825813 0.2749230 0.2867447 0.2881250 :EIG00051: 0.2963521 0.2997485 0.3260085 0.3392059 0.3551925 :EIG00056: 0.3554359 0.3709747 0.3716964 0.3840369 0.3884275 :EIG00061: 0.4294539 0.4321572 0.4343331 0.4410120 0.4529619 :EIG00066: 0.4549981 0.4725531 0.4737340 0.4924985 0.4935611 :EIG00071: 0.5148251 0.5364294 0.5460159 0.5890642 0.6945855 :EIG00076: 0.7006383 0.7016087 0.7546342 0.7675589 0.8237677 :EIG00081: 0.8288120 0.8545240 0.8797820 0.9348827 0.9351426 :EIG00086: 0.9378005 0.9411788 0.9524427 0.9732924 0.9812463 :EIG00091: 1.0281556 1.1002500 1.1003557 1.1033846 1.1059639 :EIG00096: 1.1248464 1.1342211 1.1544810 1.1552907 1.1571032 :EIG00101: 1.1605085 1.1628163 1.1628452 1.1750317 1.1785804 :EIG00106: 1.1815466 1.1896036 1.2088278 1.2091011 1.2385355 :EIG00111: 1.2612219 1.2733250 1.3136273 1.3783190 1.3783294 :EIG00116: 1.4457682 1.4472269 1.4829354 1.5011934 1.5067359 :EIG00121: 1.5104492 1.5314564 1.5431703 1.5616377 1.5619593 :EIG00126: 1.5640480 1.6011900 1.6148163 1.6347561 1.6404681 :EIG00131: 1.7245810 1.7317751 1.7613417 1.7968794 1.8699219 :EIG00136: 1.8809267 1.9245171 1.9363013 1.9379936 1.9988370 :EIG00141: 1.9989940 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387327 0.417759 2.00000000 :BAN00061: 61 0.400021 0.432450 2.00000000 :BAN00062: 62 0.414519 0.435546 2.00000000 :BAN00063: 63 0.416611 0.449442 2.00000000 :BAN00064: 64 0.417790 0.454683 2.00000000 :BAN00065: 65 0.425654 0.469971 2.00000000 :BAN00066: 66 0.427122 0.472634 2.00000000 :BAN00067: 67 0.437104 0.480056 2.00000000 :BAN00068: 68 0.437768 0.496176 1.93480695 :BAN00069: 69 0.478419 0.570364 0.06347738 :BAN00070: 70 0.483848 0.575210 0.00171566 :BAN00071: 71 0.508468 0.599325 0.00000000 :BAN00072: 72 0.514808 0.605531 0.00000000 :BAN00073: 73 0.535934 0.632476 0.00000000 :BAN00074: 74 0.546074 0.634801 0.00000000 :BAN00075: 75 0.585535 0.694585 0.00000000 Energy to separate low and high energystates: 0.10591 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48449 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.163998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3038 0.0263 2.1511 2.1555 2.1233 1.1355 1.0631 1.0312 1.1047 0.9694 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3679 0.2888 5.2281 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.11843 0.48536 0.63307 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4255 7.1153 0.0263 2.1549 2.1500 2.1206 1.4486 1.2932 1.5214 1.4063 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2817 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0396 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.65224 -0.79286 1.44511 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810055 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585510.0169 0.0103 0.5282 0.5273 0.5300 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2859 1.5680 0.2903 0.0573 0.3938 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17175 2.82979 0.43850 -0.26675 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057579 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2034 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0468 0.0458 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2853 0.1981 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77120 -0.87739 4.37872 4.39248 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.880471251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138261301 Ry :2S 001: 2S -59.078180829 Ry :2PP001: 2P* -50.879471008 Ry :2P 001: 2P -49.964328456 Ry :3S 001: 3S -5.842405016 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137809838 Ry :2S 002: 2S -59.077641267 Ry :2PP002: 2P* -50.878941295 Ry :2P 002: 2P -49.963797961 Ry :3S 002: 3S -5.841949186 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.739 389.739 0.237 0.000 :1S 003: 1S -858.597208112 Ry :2S 003: 2S -108.076707251 Ry :2PP003: 2P* -96.557218631 Ry :2P 003: 2P -93.875449807 Ry :3S 003: 3S -12.950586183 Ry :3PP003: 3P* -9.080171569 Ry :3P 003: 3P -8.710173538 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445913280 Ry :2S 004: 2S -430.952114358 Ry :2PP004: 2P* -406.070055182 Ry :2P 004: 2P -378.048826522 Ry :3S 004: 3S -90.136974947 Ry :3PP004: 3P* -79.674532512 Ry :3P 004: 3P -74.261066819 Ry :3DD004: 3D* -55.837932284 Ry :3D 004: 3D -54.682636241 Ry :4S 004: 4S -16.849343783 Ry :4PP004: 4P* -13.045838805 Ry :4P 004: 4P -11.908352513 Ry :4DD004: 4D* -5.687049565 Ry :4D 004: 4D -5.493949514 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100417 0.000000 14798.379412 14804.479829 :RTO002: 2 6.098619 0.000000 14798.377611 14804.476230 :RTO003: 3 40.487740 0.000000 34820.814349 34861.302089 :RTO004: 4 272.516057 0.000000 320142.196730 320414.712787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3869847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0522823 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098097 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0554513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94568 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4406163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0524034 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097947 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001919 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000310 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001177 :DIS : CHARGE DISTANCE ( 0.0001965 for atom 1 spin 1) 0.0001136 :BIG check (qbig,qrms,qtot) 0.655D-04 0.955D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64622 DISTAN 0.855D-03 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.125D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Bounds 0.200D+00 0.200D+00 0.178D+00 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 3.046 RED 0.521 PRED 0.517 NEXT 0.561 :INFO : DMIXM and Projections 0.178D+00 0.561D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.373D-03 ANGLE= 9.3 DEGREES :DIRB : |BROYD|= 0.177D-02 |PRATT|= 0.670D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4410939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523789 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97451486 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.829 -65.829 -0.061 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.061 0.000 -65.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.061000000 0.000000000 -65.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51412E+00 :EFG001: EFG = 0.97733 *10**21 V / m**2 V20 TOT/SRF= 0.84639 -0.02724 V22 TOT/SRF= -0.31557 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80424 0.00000 0.00000 -0.80424 0.00000 0.00000 0.00000 -0.17309 0.00000 0.00000 -0.17309 0.00000 0.00000 0.00000 0.97733 0.00000 0.00000 0.97733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64578 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51413E+00 :EFG002: EFG = 0.96190 *10**21 V / m**2 V20 TOT/SRF= 0.83303 -0.02741 V22 TOT/SRF= -0.33400 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81495 0.00000 0.00000 -0.81495 0.00000 0.00000 0.00000 -0.14694 0.00000 0.00000 -0.14694 0.00000 0.00000 0.00000 0.96190 0.00000 0.00000 0.96190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69447 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29508E+00 :EFG003: EFG = 0.44219 *10**21 V / m**2 V20 TOT/SRF= -0.23663 0.00120 V22 TOT/SRF= -0.30539 -0.00620 V22M TOT/SRF= 0.01037 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16878 0.01037 0.00000 -0.16895 0.00000 0.00000 0.01037 0.44201 0.00000 0.00000 0.44219 0.00000 0.00000 0.00000 -0.27323 0.00000 0.00000 -0.27323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0170 0.0000 -0.0170 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.23582 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.85034 *10**21 V / m**2 V20 TOT/SRF= 3.83690 0.02140 V22 TOT/SRF= -6.63511 -0.03681 V22M TOT/SRF= 0.00044 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85034 0.00044 0.00000 -8.85034 0.00000 0.00000 0.00044 4.41987 0.00000 0.00000 4.41987 0.00000 0.00000 0.00000 4.43047 0.00000 0.00000 4.43047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00120 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.413 -455.413 -0.228 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446141E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446141E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168158E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168158E-04 :DEN : DENSITY INTEGRALS = -24452.67842605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60454 -0.60454 :VZERO:v0,v0c,v0x -1.13683 -0.35818 -0.77865 v5,v5c,v5x -1.13683 -0.35818 -0.77865 :VZERY:v0,v0c,v0x -1.41455 -0.60454 -0.81001 v5,v5c,v5x -1.41455 -0.60454 -0.81001 :VZERX:v0,v0c,v0x -0.46428 0.19279 -0.65707 v5,v5c,v5x -0.46428 0.19279 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839437 -3.3832171 -3.3821029 -3.3814713 -3.3781746 :EIG00006: -3.3775684 -3.3763005 -3.3758179 -3.3731726 -3.3725934 :EIG00011: -3.3723991 -3.3718572 -2.0352365 -2.0351513 -2.0350449 :EIG00016: -2.0350195 -2.0350130 -2.0349272 -2.0348693 -2.0348617 :EIG00021: -2.0348571 -2.0348509 -2.0346276 -2.0346250 -2.0341373 :EIG00026: -2.0341303 -2.0340667 -2.0339300 -2.0338707 -2.0338338 :EIG00031: -2.0337528 -2.0337298 -1.4876450 -1.4781002 -0.4303634 :EIG00036: -0.4298112 -0.4248035 -0.3852577 -0.3796272 -0.3796234 :EIG00041: -0.3404393 -0.2404399 -0.2231029 -0.2031980 0.1559294 :EIG00046: 0.1723104 0.1826005 0.2749398 0.2867705 0.2881420 :EIG00051: 0.2963647 0.2997641 0.3260224 0.3392217 0.3552138 :EIG00056: 0.3554549 0.3709968 0.3717209 0.3840547 0.3884571 :EIG00061: 0.4294740 0.4321738 0.4343576 0.4410255 0.4529909 :EIG00066: 0.4550137 0.4725647 0.4737486 0.4925240 0.4935791 :EIG00071: 0.5148342 0.5364404 0.5460348 0.5890660 0.6945995 :EIG00076: 0.7006549 0.7016205 0.7546511 0.7675722 0.8237752 :EIG00081: 0.8288212 0.8545430 0.8798031 0.9348906 0.9351499 :EIG00086: 0.9378066 0.9411854 0.9524387 0.9732983 0.9812674 :EIG00091: 1.0281515 1.1002391 1.1003457 1.1033775 1.1059832 :EIG00096: 1.1248364 1.1342083 1.1544639 1.1552850 1.1570882 :EIG00101: 1.1604957 1.1628071 1.1628364 1.1750324 1.1785643 :EIG00106: 1.1815276 1.1895870 1.2088440 1.2091152 1.2385284 :EIG00111: 1.2612330 1.2733375 1.3136352 1.3783255 1.3783368 :EIG00116: 1.4457756 1.4472433 1.4829515 1.5012138 1.5067471 :EIG00121: 1.5104684 1.5314723 1.5431833 1.5616444 1.5619654 :EIG00126: 1.5640679 1.6012071 1.6148193 1.6347780 1.6404914 :EIG00131: 1.7245925 1.7317847 1.7613568 1.7969024 1.8699434 :EIG00136: 1.8809479 1.9245250 1.9363180 1.9380075 1.9988577 :EIG00141: 1.9990146 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387354 0.417778 2.00000000 :BAN00061: 61 0.400045 0.432474 2.00000000 :BAN00062: 62 0.414536 0.435566 2.00000000 :BAN00063: 63 0.416632 0.449458 2.00000000 :BAN00064: 64 0.417804 0.454699 2.00000000 :BAN00065: 65 0.425676 0.469984 2.00000000 :BAN00066: 66 0.427144 0.472647 2.00000000 :BAN00067: 67 0.437125 0.480076 2.00000000 :BAN00068: 68 0.437789 0.496190 1.93480241 :BAN00069: 69 0.478433 0.570374 0.06347773 :BAN00070: 70 0.483865 0.575222 0.00171986 :BAN00071: 71 0.508490 0.599338 0.00000000 :BAN00072: 72 0.514817 0.605543 0.00000000 :BAN00073: 73 0.535954 0.632492 0.00000000 :BAN00074: 74 0.546085 0.634817 0.00000000 :BAN00075: 75 0.585554 0.694600 0.00000000 Energy to separate low and high energystates: 0.10593 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.163826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3036 0.0263 2.1511 2.1555 2.1233 1.1354 1.0631 1.0312 1.1047 0.9693 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3679 0.2888 5.2279 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.12276 0.48595 0.63681 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4255 7.1153 0.0263 2.1549 2.1500 2.1206 1.4486 1.2933 1.5214 1.4063 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2817 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0397 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.65789 -0.79312 1.45100 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810075 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585510.0169 0.0103 0.5282 0.5273 0.5300 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5680 0.2904 0.0573 0.3938 0.0099 0.4150 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17127 2.83012 0.43808 -0.26681 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057630 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2034 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0468 0.0458 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2854 0.1981 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77233 -0.87745 4.37905 4.39328 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878766663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138144980 Ry :2S 001: 2S -59.078122978 Ry :2PP001: 2P* -50.879405370 Ry :2P 001: 2P -49.964263489 Ry :3S 001: 3S -5.842384356 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137756425 Ry :2S 002: 2S -59.077620729 Ry :2PP002: 2P* -50.878916503 Ry :2P 002: 2P -49.963773528 Ry :3S 002: 3S -5.841937272 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.705 389.705 0.180 0.000 :1S 003: 1S -858.597167648 Ry :2S 003: 2S -108.076677354 Ry :2PP003: 2P* -96.557186826 Ry :2P 003: 2P -93.875418252 Ry :3S 003: 3S -12.950575832 Ry :3PP003: 3P* -9.080161128 Ry :3P 003: 3P -8.710163361 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445994241 Ry :2S 004: 2S -430.952180070 Ry :2PP004: 2P* -406.070124001 Ry :2P 004: 2P -378.048894284 Ry :3S 004: 3S -90.137018311 Ry :3PP004: 3P* -79.674576947 Ry :3P 004: 3P -74.261110305 Ry :3DD004: 3D* -55.837978372 Ry :3D 004: 3D -54.682681975 Ry :4S 004: 4S -16.849373049 Ry :4PP004: 4P* -13.045867792 Ry :4P 004: 4P -11.908380997 Ry :4DD004: 4D* -5.687077004 Ry :4D 004: 4D -5.493976778 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100300 0.000000 14798.378254 14804.478554 :RTO002: 2 6.098496 0.000000 14798.377201 14804.475697 :RTO003: 3 40.487920 0.000000 34820.813739 34861.301659 :RTO004: 4 272.517618 0.000000 320142.199805 320414.717423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3870131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523185 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098276 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94571 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4410939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523789 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000830 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000327 :DIS : CHARGE DISTANCE ( 0.0002201 for atom 1 spin 1) 0.0001041 :BIG check (qbig,qrms,qtot) 0.734D-04 0.858D-04 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64774 DISTAN 0.373D-03 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.113D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.298D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Bounds 0.225D+00 0.200D+00 0.246D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.985 RED 0.792 PRED 0.561 NEXT 0.407 :INFO : DMIXM and Projections 0.200D+00 0.407D+00 :DIRP : |BROYD|= 0.407D-03 |PRATT|= 0.179D-03 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.591D-03 |PRATT|= 0.591D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4411531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097457 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97449126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.708 -65.708 -0.048 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.048 0.000 -65.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.048000000 0.000000000 -65.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51413E+00 :EFG001: EFG = 0.97744 *10**21 V / m**2 V20 TOT/SRF= 0.84648 -0.02723 V22 TOT/SRF= -0.31542 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80413 0.00000 0.00000 -0.80413 0.00000 0.00000 0.00000 -0.17330 0.00000 0.00000 -0.17330 0.00000 0.00000 0.00000 0.97744 0.00000 0.00000 0.97744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64539 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96184 *10**21 V / m**2 V20 TOT/SRF= 0.83298 -0.02740 V22 TOT/SRF= -0.33411 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81503 0.00000 0.00000 -0.81503 0.00000 0.00000 0.00000 -0.14681 0.00000 0.00000 -0.14681 0.00000 0.00000 0.00000 0.96184 0.00000 0.00000 0.96184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69472 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44244 *10**21 V / m**2 V20 TOT/SRF= -0.23687 0.00120 V22 TOT/SRF= -0.30549 -0.00621 V22M TOT/SRF= 0.01092 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16873 0.01092 0.00000 -0.16892 0.00000 0.00000 0.01092 0.44225 0.00000 0.00000 0.44244 0.00000 0.00000 0.00000 -0.27352 0.00000 0.00000 -0.27352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0179 0.0000 -0.0179 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.23640 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.84543 *10**21 V / m**2 V20 TOT/SRF= 3.83433 0.02141 V22 TOT/SRF= -6.63168 -0.03681 V22M TOT/SRF= -0.00117 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84543 -0.00117 0.00000 -8.84543 0.00000 0.00000 -0.00117 4.41792 0.00000 0.00000 4.41792 0.00000 0.00000 0.00000 4.42751 0.00000 0.00000 4.42751 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.304 -455.304 -0.208 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446085E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168880E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168880E-04 :DEN : DENSITY INTEGRALS = -24452.67862925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13684 -0.35818 -0.77866 v5,v5c,v5x -1.13684 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46428 0.19278 -0.65707 v5,v5c,v5x -0.46428 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839531 -3.3832254 -3.3821121 -3.3814806 -3.3781843 :EIG00006: -3.3775767 -3.3763095 -3.3758269 -3.3731850 -3.3726059 :EIG00011: -3.3724097 -3.3718677 -2.0352222 -2.0351368 -2.0350306 :EIG00016: -2.0350052 -2.0349987 -2.0349130 -2.0348549 -2.0348473 :EIG00021: -2.0348425 -2.0348363 -2.0346134 -2.0346108 -2.0341232 :EIG00026: -2.0341162 -2.0340526 -2.0339158 -2.0338562 -2.0338192 :EIG00031: -2.0337382 -2.0337152 -1.4876517 -1.4781069 -0.4303686 :EIG00036: -0.4298173 -0.4248067 -0.3852630 -0.3796327 -0.3796299 :EIG00041: -0.3404299 -0.2404308 -0.2230932 -0.2031907 0.1559354 :EIG00046: 0.1723145 0.1826061 0.2749418 0.2867700 0.2881419 :EIG00051: 0.2963692 0.2997685 0.3260199 0.3392245 0.3552171 :EIG00056: 0.3554585 0.3709962 0.3717169 0.3840494 0.3884541 :EIG00061: 0.4294689 0.4321812 0.4343512 0.4410223 0.4529833 :EIG00066: 0.4550067 0.4725589 0.4737474 0.4925213 0.4935766 :EIG00071: 0.5148274 0.5364338 0.5460299 0.5890635 0.6946040 :EIG00076: 0.7006550 0.7016211 0.7546566 0.7675718 0.8237744 :EIG00081: 0.8288206 0.8545440 0.8798059 0.9348910 0.9351505 :EIG00086: 0.9378079 0.9411851 0.9524350 0.9732987 0.9812699 :EIG00091: 1.0281479 1.1002340 1.1003410 1.1033724 1.1059860 :EIG00096: 1.1248320 1.1342033 1.1544576 1.1552813 1.1570823 :EIG00101: 1.1604905 1.1628034 1.1628328 1.1750303 1.1785581 :EIG00106: 1.1815205 1.1895808 1.2088491 1.2091201 1.2385252 :EIG00111: 1.2612348 1.2733419 1.3136365 1.3783273 1.3783387 :EIG00116: 1.4457790 1.4472483 1.4829573 1.5012191 1.5067495 :EIG00121: 1.5104749 1.5314762 1.5431883 1.5616438 1.5619653 :EIG00126: 1.5640722 1.6012120 1.6148182 1.6347839 1.6405001 :EIG00131: 1.7245952 1.7317851 1.7613586 1.7969086 1.8699484 :EIG00136: 1.8809527 1.9245268 1.9363235 1.9380097 1.9988618 :EIG00141: 1.9990189 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387352 0.417773 2.00000000 :BAN00061: 61 0.400042 0.432467 2.00000000 :BAN00062: 62 0.414531 0.435562 2.00000000 :BAN00063: 63 0.416627 0.449452 2.00000000 :BAN00064: 64 0.417800 0.454692 2.00000000 :BAN00065: 65 0.425670 0.469978 2.00000000 :BAN00066: 66 0.427138 0.472641 2.00000000 :BAN00067: 67 0.437119 0.480071 2.00000000 :BAN00068: 68 0.437784 0.496188 1.93481059 :BAN00069: 69 0.478432 0.570372 0.06348256 :BAN00070: 70 0.483862 0.575220 0.00171750 :BAN00071: 71 0.508488 0.599336 0.00000000 :BAN00072: 72 0.514811 0.605541 0.00000000 :BAN00073: 73 0.535948 0.632492 0.00000000 :BAN00074: 74 0.546079 0.634816 0.00000000 :BAN00075: 75 0.585552 0.694604 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.163970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3038 0.0263 2.1511 2.1555 2.1233 1.1355 1.0631 1.0312 1.1047 0.9693 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3679 0.2888 5.2281 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.12236 0.48654 0.63582 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4255 7.1154 0.0263 2.1549 2.1500 2.1206 1.4486 1.2933 1.5214 1.4063 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0397 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.65734 -0.79303 1.45038 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810034 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585510.0169 0.0103 0.5282 0.5273 0.5300 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5680 0.2904 0.0573 0.3938 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17094 2.82999 0.43779 -0.26686 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2034 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0468 0.0458 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2854 0.1981 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77298 -0.87739 4.37930 4.39368 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878478352 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138147416 Ry :2S 001: 2S -59.078140140 Ry :2PP001: 2P* -50.879420795 Ry :2P 001: 2P -49.964279060 Ry :3S 001: 3S -5.842396953 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137766240 Ry :2S 002: 2S -59.077637602 Ry :2PP002: 2P* -50.878932594 Ry :2P 002: 2P -49.963789680 Ry :3S 002: 3S -5.841946394 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.666 389.666 0.164 0.000 :1S 003: 1S -858.597144882 Ry :2S 003: 2S -108.076658307 Ry :2PP003: 2P* -96.557167194 Ry :2P 003: 2P -93.875398697 Ry :3S 003: 3S -12.950561181 Ry :3PP003: 3P* -9.080146486 Ry :3P 003: 3P -8.710148828 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446008935 Ry :2S 004: 2S -430.952191041 Ry :2PP004: 2P* -406.070135690 Ry :2P 004: 2P -378.048905728 Ry :3S 004: 3S -90.137025149 Ry :3PP004: 3P* -79.674583968 Ry :3P 004: 3P -74.261117193 Ry :3DD004: 3D* -55.837985624 Ry :3D 004: 3D -54.682689171 Ry :4S 004: 4S -16.849379707 Ry :4PP004: 4P* -13.045874546 Ry :4P 004: 4P -11.908387835 Ry :4DD004: 4D* -5.687084014 Ry :4D 004: 4D -5.493983810 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100275 0.000000 14798.378240 14804.478516 :RTO002: 2 6.098480 0.000000 14798.377300 14804.475780 :RTO003: 3 40.487717 0.000000 34820.813570 34861.301287 :RTO004: 4 272.517887 0.000000 320142.200202 320414.718089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3868234 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523637 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94569 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4411531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097457 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0000743 for atom 1 spin 1) 0.0000401 :BIG check (qbig,qrms,qtot) 0.248D-04 0.317D-04 0.401D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64821 DISTAN 0.194D-03 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.439D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.288D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Bounds 0.400D+00 0.200D+00 0.297D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.878 RED 0.401 PRED 0.407 NEXT 0.336 :INFO : DMIXM and Projections 0.200D+00 0.336D+00 :DIRP : |BROYD|= 0.287D-03 |PRATT|= 0.900D-04 ANGLE= 7.2 DEGREES :DIRB : |BROYD|= 0.606D-03 |PRATT|= 0.236D-03 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4411207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523660 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097596 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97453140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.638 -65.638 -0.044 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.044 0.000 -65.638 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.044000000 0.000000000 -65.638000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51414E+00 :EFG001: EFG = 0.97744 *10**21 V / m**2 V20 TOT/SRF= 0.84648 -0.02722 V22 TOT/SRF= -0.31536 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80407 0.00000 0.00000 -0.80407 0.00000 0.00000 0.00000 -0.17336 0.00000 0.00000 -0.17336 0.00000 0.00000 0.00000 0.97744 0.00000 0.00000 0.97744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64527 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96229 *10**21 V / m**2 V20 TOT/SRF= 0.83336 -0.02739 V22 TOT/SRF= -0.33457 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81571 0.00000 0.00000 -0.81571 0.00000 0.00000 0.00000 -0.14658 0.00000 0.00000 -0.14658 0.00000 0.00000 0.00000 0.96229 0.00000 0.00000 0.96229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69536 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44244 *10**21 V / m**2 V20 TOT/SRF= -0.23748 0.00120 V22 TOT/SRF= -0.30510 -0.00621 V22M TOT/SRF= 0.01175 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16799 0.01175 0.00000 -0.16822 0.00000 0.00000 0.01175 0.44221 0.00000 0.00000 0.44244 0.00000 0.00000 0.00000 -0.27422 0.00000 0.00000 -0.27422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0192 0.0000 -0.0192 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.23959 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.84051 *10**21 V / m**2 V20 TOT/SRF= 3.83201 0.02141 V22 TOT/SRF= -6.62809 -0.03682 V22M TOT/SRF= -0.00257 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84051 -0.00257 0.00000 -8.84051 0.00000 0.00000 -0.00257 4.41568 0.00000 0.00000 4.41568 0.00000 0.00000 0.00000 4.42482 0.00000 0.00000 4.42482 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.289 -455.289 -0.177 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755377E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446004E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446004E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169462E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169462E-04 :DEN : DENSITY INTEGRALS = -24452.67902112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13684 -0.35818 -0.77866 v5,v5c,v5x -1.13684 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46429 0.19278 -0.65707 v5,v5c,v5x -0.46429 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839608 -3.3832314 -3.3821174 -3.3814858 -3.3781922 :EIG00006: -3.3775826 -3.3763144 -3.3758318 -3.3731955 -3.3726165 :EIG00011: -3.3724188 -3.3718768 -2.0352139 -2.0351283 -2.0350224 :EIG00016: -2.0349969 -2.0349904 -2.0349046 -2.0348466 -2.0348388 :EIG00021: -2.0348340 -2.0348278 -2.0346050 -2.0346024 -2.0341149 :EIG00026: -2.0341079 -2.0340443 -2.0339076 -2.0338476 -2.0338107 :EIG00031: -2.0337297 -2.0337066 -1.4876542 -1.4781095 -0.4303705 :EIG00036: -0.4298197 -0.4248084 -0.3852657 -0.3796347 -0.3796324 :EIG00041: -0.3404251 -0.2404258 -0.2230881 -0.2031867 0.1559374 :EIG00046: 0.1723163 0.1826083 0.2749422 0.2867670 0.2881409 :EIG00051: 0.2963716 0.2997702 0.3260178 0.3392251 0.3552174 :EIG00056: 0.3554594 0.3709944 0.3717129 0.3840445 0.3884493 :EIG00061: 0.4294640 0.4321851 0.4343451 0.4410196 0.4529752 :EIG00066: 0.4550015 0.4725547 0.4737458 0.4925171 0.4935741 :EIG00071: 0.5148231 0.5364287 0.5460260 0.5890618 0.6946060 :EIG00076: 0.7006537 0.7016213 0.7546588 0.7675708 0.8237735 :EIG00081: 0.8288196 0.8545431 0.8798061 0.9348908 0.9351505 :EIG00086: 0.9378087 0.9411847 0.9524335 0.9732985 0.9812696 :EIG00091: 1.0281463 1.1002325 1.1003399 1.1033704 1.1059861 :EIG00096: 1.1248310 1.1342022 1.1544562 1.1552802 1.1570810 :EIG00101: 1.1604890 1.1628027 1.1628322 1.1750292 1.1785566 :EIG00106: 1.1815188 1.1895793 1.2088515 1.2091225 1.2385246 :EIG00111: 1.2612352 1.2733440 1.3136372 1.3783285 1.3783401 :EIG00116: 1.4457811 1.4472504 1.4829601 1.5012211 1.5067506 :EIG00121: 1.5104777 1.5314777 1.5431908 1.5616434 1.5619656 :EIG00126: 1.5640736 1.6012138 1.6148178 1.6347859 1.6405039 :EIG00131: 1.7245960 1.7317851 1.7613586 1.7969108 1.8699497 :EIG00136: 1.8809540 1.9245278 1.9363258 1.9380101 1.9988628 :EIG00141: 1.9990201 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387349 0.417768 2.00000000 :BAN00061: 61 0.400037 0.432461 2.00000000 :BAN00062: 62 0.414526 0.435558 2.00000000 :BAN00063: 63 0.416623 0.449447 2.00000000 :BAN00064: 64 0.417796 0.454687 2.00000000 :BAN00065: 65 0.425665 0.469974 2.00000000 :BAN00066: 66 0.427132 0.472636 2.00000000 :BAN00067: 67 0.437114 0.480066 2.00000000 :BAN00068: 68 0.437779 0.496186 1.93480988 :BAN00069: 69 0.478430 0.570370 0.06347678 :BAN00070: 70 0.483860 0.575218 0.00171334 :BAN00071: 71 0.508485 0.599335 0.00000000 :BAN00072: 72 0.514806 0.605540 0.00000000 :BAN00073: 73 0.535944 0.632491 0.00000000 :BAN00074: 74 0.546074 0.634815 0.00000000 :BAN00075: 75 0.585550 0.694606 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.164095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3039 0.0263 2.1511 2.1555 2.1233 1.1355 1.0631 1.0312 1.1047 0.9694 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2528 0.3679 0.2888 5.2282 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.12151 0.48671 0.63481 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4255 7.1154 0.0263 2.1549 2.1500 2.1206 1.4486 1.2933 1.5214 1.4063 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0397 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.65625 -0.79305 1.44930 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810004 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585410.0169 0.0103 0.5282 0.5273 0.5300 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5679 0.2904 0.0572 0.3938 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17075 2.82976 0.43759 -0.26684 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057631 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2034 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0468 0.0458 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2854 0.1981 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77341 -0.87731 4.37945 4.39396 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878399745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138149288 Ry :2S 001: 2S -59.078152868 Ry :2PP001: 2P* -50.879432229 Ry :2P 001: 2P -49.964290601 Ry :3S 001: 3S -5.842406844 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137772124 Ry :2S 002: 2S -59.077648122 Ry :2PP002: 2P* -50.878942579 Ry :2P 002: 2P -49.963799707 Ry :3S 002: 3S -5.841952192 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.676 389.676 0.144 0.000 :1S 003: 1S -858.597133608 Ry :2S 003: 2S -108.076649279 Ry :2PP003: 2P* -96.557157870 Ry :2P 003: 2P -93.875389412 Ry :3S 003: 3S -12.950552635 Ry :3PP003: 3P* -9.080137933 Ry :3P 003: 3P -8.710140270 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446010931 Ry :2S 004: 2S -430.952190681 Ry :2PP004: 2P* -406.070135764 Ry :2P 004: 2P -378.048905654 Ry :3S 004: 3S -90.137022904 Ry :3PP004: 3P* -79.674581796 Ry :3P 004: 3P -74.261114992 Ry :3DD004: 3D* -55.837983503 Ry :3D 004: 3D -54.682687031 Ry :4S 004: 4S -16.849379205 Ry :4PP004: 4P* -13.045874206 Ry :4P 004: 4P -11.908387674 Ry :4DD004: 4D* -5.687084238 Ry :4D 004: 4D -5.493984090 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100273 0.000000 14798.378211 14804.478484 :RTO002: 2 6.098484 0.000000 14798.377344 14804.475828 :RTO003: 3 40.487557 0.000000 34820.813522 34861.301079 :RTO004: 4 272.517881 0.000000 320142.200245 320414.718126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3866992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097588 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94567 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4411207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523660 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097596 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000355 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0000355 for atom 1 spin 1) 0.0000136 :BIG check (qbig,qrms,qtot) 0.118D-04 0.124D-04 0.136D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64853 DISTAN 0.704D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.170D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.279D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Bounds 0.400D+00 0.200D+00 0.382D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.792 RED 0.383 PRED 0.336 NEXT 0.262 :INFO : DMIXM and Projections 0.200D+00 0.262D+00 :DIRP : |BROYD|= 0.903D-04 |PRATT|= 0.316D-04 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.901D-04 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4410940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520555 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523692 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097626 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555031 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97455918 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.613 -65.613 -0.033 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.033 0.000 -65.613 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.033000000 0.000000000 -65.613000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51414E+00 :EFG001: EFG = 0.97721 *10**21 V / m**2 V20 TOT/SRF= 0.84629 -0.02722 V22 TOT/SRF= -0.31442 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80303 0.00000 0.00000 -0.80303 0.00000 0.00000 0.00000 -0.17418 0.00000 0.00000 -0.17418 0.00000 0.00000 0.00000 0.97721 0.00000 0.00000 0.97721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64351 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96163 *10**21 V / m**2 V20 TOT/SRF= 0.83279 -0.02740 V22 TOT/SRF= -0.33471 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81552 0.00000 0.00000 -0.81552 0.00000 0.00000 0.00000 -0.14611 0.00000 0.00000 -0.14611 0.00000 0.00000 0.00000 0.96163 0.00000 0.00000 0.96163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69612 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44236 *10**21 V / m**2 V20 TOT/SRF= -0.23757 0.00120 V22 TOT/SRF= -0.30497 -0.00621 V22M TOT/SRF= 0.01181 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16781 0.01181 0.00000 -0.16804 0.00000 0.00000 0.01181 0.44213 0.00000 0.00000 0.44236 0.00000 0.00000 0.00000 -0.27432 0.00000 0.00000 -0.27432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000 -0.0193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.24025 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.83941 *10**21 V / m**2 V20 TOT/SRF= 3.83153 0.02141 V22 TOT/SRF= -6.62728 -0.03682 V22M TOT/SRF= -0.00300 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83941 -0.00300 0.00000 -8.83941 0.00000 0.00000 -0.00300 4.41514 0.00000 0.00000 4.41514 0.00000 0.00000 0.00000 4.42427 0.00000 0.00000 4.42427 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.297 -455.297 -0.175 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755363E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446020E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446020E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169643E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169643E-04 :DEN : DENSITY INTEGRALS = -24452.67943391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13684 -0.35818 -0.77866 v5,v5c,v5x -1.13684 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46429 0.19278 -0.65707 v5,v5c,v5x -0.46429 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839572 -3.3832295 -3.3821162 -3.3814847 -3.3781884 :EIG00006: -3.3775808 -3.3763131 -3.3758305 -3.3731923 -3.3726133 :EIG00011: -3.3724156 -3.3718736 -2.0352156 -2.0351300 -2.0350241 :EIG00016: -2.0349986 -2.0349921 -2.0349063 -2.0348484 -2.0348404 :EIG00021: -2.0348358 -2.0348296 -2.0346067 -2.0346040 -2.0341166 :EIG00026: -2.0341096 -2.0340460 -2.0339093 -2.0338494 -2.0338125 :EIG00031: -2.0337315 -2.0337084 -1.4876529 -1.4781081 -0.4303696 :EIG00036: -0.4298185 -0.4248076 -0.3852648 -0.3796337 -0.3796311 :EIG00041: -0.3404248 -0.2404253 -0.2230876 -0.2031861 0.1559380 :EIG00046: 0.1723170 0.1826087 0.2749430 0.2867687 0.2881420 :EIG00051: 0.2963721 0.2997708 0.3260190 0.3392260 0.3552184 :EIG00056: 0.3554604 0.3709955 0.3717153 0.3840460 0.3884511 :EIG00061: 0.4294659 0.4321854 0.4343474 0.4410207 0.4529778 :EIG00066: 0.4550034 0.4725562 0.4737469 0.4925188 0.4935754 :EIG00071: 0.5148247 0.5364300 0.5460283 0.5890623 0.6946067 :EIG00076: 0.7006552 0.7016224 0.7546591 0.7675716 0.8237742 :EIG00081: 0.8288204 0.8545441 0.8798067 0.9348915 0.9351509 :EIG00086: 0.9378093 0.9411853 0.9524343 0.9732990 0.9812705 :EIG00091: 1.0281473 1.1002342 1.1003415 1.1033713 1.1059869 :EIG00096: 1.1248327 1.1342040 1.1544583 1.1552818 1.1570829 :EIG00101: 1.1604908 1.1628044 1.1628339 1.1750300 1.1785585 :EIG00106: 1.1815210 1.1895813 1.2088521 1.2091228 1.2385262 :EIG00111: 1.2612357 1.2733447 1.3136378 1.3783296 1.3783411 :EIG00116: 1.4457818 1.4472508 1.4829605 1.5012217 1.5067513 :EIG00121: 1.5104780 1.5314786 1.5431916 1.5616448 1.5619669 :EIG00126: 1.5640743 1.6012143 1.6148191 1.6347865 1.6405038 :EIG00131: 1.7245965 1.7317863 1.7613595 1.7969109 1.8699500 :EIG00136: 1.8809540 1.9245289 1.9363261 1.9380104 1.9988634 :EIG00141: 1.9990206 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387350 0.417770 2.00000000 :BAN00061: 61 0.400039 0.432463 2.00000000 :BAN00062: 62 0.414528 0.435560 2.00000000 :BAN00063: 63 0.416625 0.449449 2.00000000 :BAN00064: 64 0.417798 0.454688 2.00000000 :BAN00065: 65 0.425666 0.469976 2.00000000 :BAN00066: 66 0.427134 0.472638 2.00000000 :BAN00067: 67 0.437116 0.480067 2.00000000 :BAN00068: 68 0.437781 0.496187 1.93480755 :BAN00069: 69 0.478431 0.570371 0.06347838 :BAN00070: 70 0.483861 0.575219 0.00171406 :BAN00071: 71 0.508486 0.599336 0.00000000 :BAN00072: 72 0.514808 0.605541 0.00000000 :BAN00073: 73 0.535946 0.632492 0.00000000 :BAN00074: 74 0.546075 0.634817 0.00000000 :BAN00075: 75 0.585551 0.694607 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.164072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3970 6.4299 5.3039 0.0263 2.1511 2.1555 2.1233 1.1355 1.0631 1.0312 1.1047 0.9694 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3091 0.2529 0.3679 0.2888 5.2282 0.4253 0.0201 0.3306 VXX VYY VZZ UP TO R :VZZ001: -1.12247 0.48727 0.63520 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.966522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4255 7.1154 0.0263 2.1549 2.1500 2.1206 1.4486 1.2933 1.5214 1.4063 1.4458 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3045 0.2553 0.3635 0.2896 7.0397 0.3997 0.0201 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.65627 -0.79342 1.44969 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810007 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585410.0169 0.0103 0.5282 0.5273 0.5300 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2860 1.5679 0.2904 0.0572 0.3938 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17076 2.82980 0.43760 -0.26684 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057632 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2034 0.0240 1.6553 1.6432 1.6432 0.0440 0.0405 0.0468 0.0458 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2808 0.1900 0.2854 0.1981 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.77336 -0.87734 4.37944 4.39393 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878328417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2100465844 = 26.5444308926 sum_i Sigma_oo(i)*n(i)/2= 83.1539426526 *n/2= 83.4605924164 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0083551653 = 26.5199705206 sum_i Sigma_oo(i)*n(i)/2= 82.7768191161 *n/2= 83.3594738409 :EORB -1.26442147182 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138146001 Ry :2S 001: 2S -59.078148917 Ry :2PP001: 2P* -50.879428325 Ry :2P 001: 2P -49.964286693 Ry :3S 001: 3S -5.842403911 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137769099 Ry :2S 002: 2S -59.077645302 Ry :2PP002: 2P* -50.878939702 Ry :2P 002: 2P -49.963796834 Ry :3S 002: 3S -5.841950100 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.683 389.683 0.143 0.000 :1S 003: 1S -858.597140799 Ry :2S 003: 2S -108.076655191 Ry :2PP003: 2P* -96.557164049 Ry :2P 003: 2P -93.875395555 Ry :3S 003: 3S -12.950554559 Ry :3PP003: 3P* -9.080139832 Ry :3P 003: 3P -8.710142093 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446002215 Ry :2S 004: 2S -430.952182855 Ry :2PP004: 2P* -406.070127740 Ry :2P 004: 2P -378.048897696 Ry :3S 004: 3S -90.137016954 Ry :3PP004: 3P* -79.674575751 Ry :3P 004: 3P -74.261109043 Ry :3DD004: 3D* -55.837977286 Ry :3D 004: 3D -54.682680847 Ry :4S 004: 4S -16.849375447 Ry :4PP004: 4P* -13.045870534 Ry :4P 004: 4P -11.908384121 Ry :4DD004: 4D* -5.687080931 Ry :4D 004: 4D -5.493980822 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100276 0.000000 14798.378192 14804.478469 :RTO002: 2 6.098486 0.000000 14798.377325 14804.475811 :RTO003: 3 40.487558 0.000000 34820.813644 34861.301201 :RTO004: 4 272.517813 0.000000 320142.199914 320414.717727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3867334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097617 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94567 1.00016 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4410940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520555 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523692 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097626 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555031 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000010 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000014 :DIS : CHARGE DISTANCE ( 0.0000141 for atom 1 spin 1) 0.0000042 :BIG check (qbig,qrms,qtot) 0.470D-05 0.462D-05 0.416D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64864 DISTAN 0.292D-04 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.597D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.269D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Bounds 0.400D+00 0.200D+00 0.249D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.688 RED 0.360 PRED 0.262 NEXT 0.402 :INFO : DMIXM and Projections 0.200D+00 0.402D+00 :DIRP : |BROYD|= 0.326D-04 |PRATT|= 0.126D-04 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.436D-04 |PRATT|= 0.323D-04 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4410843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097635 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.97455388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.614 -65.614 -0.032 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.032 0.000 -65.614 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.032000000 0.000000000 -65.614000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51414E+00 :EFG001: EFG = 0.97718 *10**21 V / m**2 V20 TOT/SRF= 0.84627 -0.02722 V22 TOT/SRF= -0.31415 -0.00131 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80275 0.00000 0.00000 -0.80275 0.00000 0.00000 0.00000 -0.17444 0.00000 0.00000 -0.17444 0.00000 0.00000 0.00000 0.97718 0.00000 0.00000 0.97718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64298 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96144 *10**21 V / m**2 V20 TOT/SRF= 0.83263 -0.02740 V22 TOT/SRF= -0.33472 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81544 0.00000 0.00000 -0.81544 0.00000 0.00000 0.00000 -0.14600 0.00000 0.00000 -0.14600 0.00000 0.00000 0.00000 0.96144 0.00000 0.00000 0.96144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69629 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44232 *10**21 V / m**2 V20 TOT/SRF= -0.23758 0.00120 V22 TOT/SRF= -0.30492 -0.00621 V22M TOT/SRF= 0.01180 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16775 0.01180 0.00000 -0.16798 0.00000 0.00000 0.01180 0.44209 0.00000 0.00000 0.44232 0.00000 0.00000 0.00000 -0.27434 0.00000 0.00000 -0.27434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000 -0.0193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.24045 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.83907 *10**21 V / m**2 V20 TOT/SRF= 3.83139 0.02141 V22 TOT/SRF= -6.62701 -0.03681 V22M TOT/SRF= -0.00316 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83907 -0.00316 0.00000 -8.83907 0.00000 0.00000 -0.00316 4.41496 0.00000 0.00000 4.41496 0.00000 0.00000 0.00000 4.42411 0.00000 0.00000 4.42411 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.294 -455.294 -0.178 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755356E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446033E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169707E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169707E-04 :DEN : DENSITY INTEGRALS = -24452.67961026 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13684 -0.35818 -0.77866 v5,v5c,v5x -1.13684 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46429 0.19278 -0.65707 v5,v5c,v5x -0.46429 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839559 -3.3832288 -3.3821157 -3.3814842 -3.3781871 :EIG00006: -3.3775802 -3.3763126 -3.3758300 -3.3731913 -3.3726122 :EIG00011: -3.3724146 -3.3718726 -2.0352158 -2.0351302 -2.0350242 :EIG00016: -2.0349988 -2.0349923 -2.0349064 -2.0348485 -2.0348406 :EIG00021: -2.0348360 -2.0348298 -2.0346068 -2.0346042 -2.0341167 :EIG00026: -2.0341097 -2.0340462 -2.0339094 -2.0338496 -2.0338127 :EIG00031: -2.0337316 -2.0337086 -1.4876524 -1.4781076 -0.4303692 :EIG00036: -0.4298180 -0.4248072 -0.3852643 -0.3796333 -0.3796306 :EIG00041: -0.3404247 -0.2404252 -0.2230875 -0.2031859 0.1559383 :EIG00046: 0.1723172 0.1826088 0.2749433 0.2867693 0.2881424 :EIG00051: 0.2963723 0.2997711 0.3260194 0.3392264 0.3552188 :EIG00056: 0.3554607 0.3709959 0.3717160 0.3840465 0.3884517 :EIG00061: 0.4294666 0.4321855 0.4343481 0.4410212 0.4529787 :EIG00066: 0.4550040 0.4725568 0.4737474 0.4925194 0.4935759 :EIG00071: 0.5148254 0.5364305 0.5460291 0.5890626 0.6946069 :EIG00076: 0.7006557 0.7016227 0.7546592 0.7675719 0.8237745 :EIG00081: 0.8288207 0.8545444 0.8798070 0.9348917 0.9351510 :EIG00086: 0.9378096 0.9411855 0.9524347 0.9732993 0.9812708 :EIG00091: 1.0281477 1.1002349 1.1003421 1.1033717 1.1059872 :EIG00096: 1.1248332 1.1342046 1.1544590 1.1552824 1.1570836 :EIG00101: 1.1604914 1.1628050 1.1628345 1.1750303 1.1785593 :EIG00106: 1.1815218 1.1895821 1.2088523 1.2091230 1.2385267 :EIG00111: 1.2612359 1.2733449 1.3136380 1.3783300 1.3783414 :EIG00116: 1.4457821 1.4472510 1.4829606 1.5012219 1.5067515 :EIG00121: 1.5104782 1.5314789 1.5431919 1.5616453 1.5619673 :EIG00126: 1.5640746 1.6012145 1.6148195 1.6347867 1.6405038 :EIG00131: 1.7245967 1.7317867 1.7613598 1.7969109 1.8699502 :EIG00136: 1.8809540 1.9245292 1.9363262 1.9380106 1.9988637 :EIG00141: 1.9990208 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387351 0.417771 2.00000000 :BAN00061: 61 0.400040 0.432464 2.00000000 :BAN00062: 62 0.414529 0.435561 2.00000000 :BAN00063: 63 0.416625 0.449449 2.00000000 :BAN00064: 64 0.417798 0.454689 2.00000000 :BAN00065: 65 0.425667 0.469976 2.00000000 :BAN00066: 66 0.427135 0.472638 2.00000000 :BAN00067: 67 0.437117 0.480068 2.00000000 :BAN00068: 68 0.437782 0.496187 1.93481389 :BAN00069: 69 0.478431 0.570371 0.06348958 :BAN00070: 70 0.483862 0.575219 0.00171598 :BAN00071: 71 0.508487 0.599337 0.00000000 :BAN00072: 72 0.514809 0.605542 0.00000000 :BAN00073: 73 0.535947 0.632493 0.00000000 :BAN00074: 74 0.546076 0.634817 0.00000000 :BAN00075: 75 0.585552 0.694607 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2813 0.0264 2.1513 2.1557 2.1235 1.1371 1.0568 1.0301 1.0977 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2056 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11815 0.50697 0.61118 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1183 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0426 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66142 -0.85074 1.51216 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812413 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16755 2.88597 0.42364 -0.25609 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059035 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0442 0.0408 0.0470 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78414 -0.87773 4.37032 4.41383 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878345404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138146160 Ry :2S 001: 2S -59.078148051 Ry :2PP001: 2P* -50.879427580 Ry :2P 001: 2P -49.964285937 Ry :3S 001: 3S -5.842402859 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137768587 Ry :2S 002: 2S -59.077644530 Ry :2PP002: 2P* -50.878938952 Ry :2P 002: 2P -49.963796081 Ry :3S 002: 3S -5.841949388 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.681 389.681 0.145 0.000 :1S 003: 1S -858.597142036 Ry :2S 003: 2S -108.076656125 Ry :2PP003: 2P* -96.557165041 Ry :2P 003: 2P -93.875396540 Ry :3S 003: 3S -12.950554744 Ry :3PP003: 3P* -9.080140014 Ry :3P 003: 3P -8.710142262 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445999644 Ry :2S 004: 2S -430.952180614 Ry :2PP004: 2P* -406.070125429 Ry :2P 004: 2P -378.048895409 Ry :3S 004: 3S -90.137015294 Ry :3PP004: 3P* -79.674574062 Ry :3P 004: 3P -74.261107382 Ry :3DD004: 3D* -55.837975549 Ry :3D 004: 3D -54.682679120 Ry :4S 004: 4S -16.849374300 Ry :4PP004: 4P* -13.045869406 Ry :4P 004: 4P -11.908383018 Ry :4DD004: 4D* -5.687079883 Ry :4D 004: 4D -5.493979782 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101876 0.000000 14798.378203 14804.480079 :RTO002: 2 6.101882 0.000000 14798.377325 14804.479207 :RTO003: 3 40.495237 0.000000 34820.813667 34861.308904 :RTO004: 4 272.524931 0.000000 320142.199823 320414.724754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4023198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0682852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0663272 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112410 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02922 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4410843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097635 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104661 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013633 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007014 :DIS : CHARGE DISTANCE ( 0.0127240 for atom 1 spin 1) 0.0053236 :BIG check (qbig,qrms,qtot) 0.424D-02 0.525D-02 0.532D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64869 DISTAN 0.266D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.669D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.262D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Bounds 0.100D+00 0.200D+00 0.224D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.623 RED ****** PRED 0.402 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.446D-02 :DIRP : |BROYD|= 0.523D-03 |PRATT|= 0.562D-02 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.720D-03 |PRATT|= 0.176D-01 ANGLE= 65.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4410027 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523785 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097659 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96107940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.613 -65.613 -0.033 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.033 0.000 -65.613 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.033000000 0.000000000 -65.613000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51413E+00 :EFG001: EFG = 0.97792 *10**21 V / m**2 V20 TOT/SRF= 0.84690 -0.02723 V22 TOT/SRF= -0.31483 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80378 0.00000 0.00000 -0.80378 0.00000 0.00000 0.00000 -0.17413 0.00000 0.00000 -0.17413 0.00000 0.00000 0.00000 0.97792 0.00000 0.00000 0.97792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64387 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96328 *10**21 V / m**2 V20 TOT/SRF= 0.83422 -0.02740 V22 TOT/SRF= -0.33519 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81683 0.00000 0.00000 -0.81683 0.00000 0.00000 0.00000 -0.14645 0.00000 0.00000 -0.14645 0.00000 0.00000 0.00000 0.96328 0.00000 0.00000 0.96328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69593 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29508E+00 :EFG003: EFG = 0.44207 *10**21 V / m**2 V20 TOT/SRF= -0.23709 0.00120 V22 TOT/SRF= -0.30498 -0.00620 V22M TOT/SRF= 0.01103 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16810 0.01103 0.00000 -0.16829 0.00000 0.00000 0.01103 0.44187 0.00000 0.00000 0.44207 0.00000 0.00000 0.00000 -0.27377 0.00000 0.00000 -0.27377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0181 0.0000 -0.0181 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.23860 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17466E+00 :EFG004: EFG = -8.84618 *10**21 V / m**2 V20 TOT/SRF= 3.83505 0.02141 V22 TOT/SRF= -6.63202 -0.03681 V22M TOT/SRF= -0.00074 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84618 -0.00074 0.00000 -8.84618 0.00000 0.00000 -0.00074 4.41785 0.00000 0.00000 4.41785 0.00000 0.00000 0.00000 4.42833 0.00000 0.00000 4.42833 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00118 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.244 -455.244 -0.223 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756000E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755521E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446104E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446104E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168674E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168674E-04 :DEN : DENSITY INTEGRALS = -24452.67881257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35817 -0.35817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60454 -0.60454 :VZERO:v0,v0c,v0x -1.13682 -0.35817 -0.77866 v5,v5c,v5x -1.13682 -0.35817 -0.77866 :VZERY:v0,v0c,v0x -1.41455 -0.60454 -0.81001 v5,v5c,v5x -1.41455 -0.60454 -0.81001 :VZERX:v0,v0c,v0x -0.46428 0.19278 -0.65706 v5,v5c,v5x -0.46428 0.19278 -0.65706 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839526 -3.3832244 -3.3821094 -3.3814778 -3.3781838 :EIG00006: -3.3775756 -3.3763062 -3.3758236 -3.3731874 -3.3726083 :EIG00011: -3.3724113 -3.3718694 -2.0352214 -2.0351361 -2.0350298 :EIG00016: -2.0350044 -2.0349979 -2.0349120 -2.0348542 -2.0348464 :EIG00021: -2.0348419 -2.0348356 -2.0346124 -2.0346098 -2.0341222 :EIG00026: -2.0341152 -2.0340517 -2.0339149 -2.0338555 -2.0338186 :EIG00031: -2.0337376 -2.0337145 -1.4876530 -1.4781082 -0.4303713 :EIG00036: -0.4298191 -0.4248089 -0.3852652 -0.3796353 -0.3796314 :EIG00041: -0.3404308 -0.2404312 -0.2230934 -0.2031909 0.1559335 :EIG00046: 0.1723123 0.1826050 0.2749414 0.2867683 0.2881416 :EIG00051: 0.2963671 0.2997669 0.3260212 0.3392242 0.3552159 :EIG00056: 0.3554577 0.3709947 0.3717158 0.3840489 0.3884517 :EIG00061: 0.4294669 0.4321796 0.4343496 0.4410227 0.4529815 :EIG00066: 0.4550072 0.4725608 0.4737472 0.4925192 0.4935759 :EIG00071: 0.5148298 0.5364347 0.5460302 0.5890595 0.6946026 :EIG00076: 0.7006536 0.7016204 0.7546537 0.7675690 0.8237712 :EIG00081: 0.8288182 0.8545412 0.8798039 0.9348881 0.9351475 :EIG00086: 0.9378051 0.9411823 0.9524318 0.9732961 0.9812670 :EIG00091: 1.0281453 1.1002329 1.1003397 1.1033695 1.1059826 :EIG00096: 1.1248312 1.1342025 1.1544574 1.1552805 1.1570816 :EIG00101: 1.1604900 1.1628028 1.1628321 1.1750273 1.1785577 :EIG00106: 1.1815205 1.1895809 1.2088469 1.2091181 1.2385243 :EIG00111: 1.2612316 1.2733403 1.3136337 1.3783257 1.3783369 :EIG00116: 1.4457775 1.4472461 1.4829548 1.5012161 1.5067468 :EIG00121: 1.5104722 1.5314741 1.5431863 1.5616414 1.5619629 :EIG00126: 1.5640704 1.6012097 1.6148163 1.6347818 1.6404980 :EIG00131: 1.7245924 1.7317825 1.7613557 1.7969050 1.8699445 :EIG00136: 1.8809489 1.9245249 1.9363205 1.9380064 1.9988582 :EIG00141: 1.9990152 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387350 0.417771 2.00000000 :BAN00061: 61 0.400040 0.432466 2.00000000 :BAN00062: 62 0.414532 0.435560 2.00000000 :BAN00063: 63 0.416627 0.449452 2.00000000 :BAN00064: 64 0.417801 0.454692 2.00000000 :BAN00065: 65 0.425669 0.469980 2.00000000 :BAN00066: 66 0.427137 0.472642 2.00000000 :BAN00067: 67 0.437118 0.480070 2.00000000 :BAN00068: 68 0.437783 0.496187 1.93481086 :BAN00069: 69 0.478431 0.570370 0.06347354 :BAN00070: 70 0.483862 0.575218 0.00171559 :BAN00071: 71 0.508486 0.599335 0.00000000 :BAN00072: 72 0.514813 0.605540 0.00000000 :BAN00073: 73 0.535948 0.632491 0.00000000 :BAN00074: 74 0.546080 0.634816 0.00000000 :BAN00075: 75 0.585551 0.694603 0.00000000 Energy to separate low and high energystates: 0.10593 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2812 0.0264 2.1513 2.1557 2.1235 1.1371 1.0568 1.0301 1.0976 0.9596 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2055 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11766 0.50657 0.61109 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1183 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0426 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66110 -0.85056 1.51166 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16783 2.88599 0.42390 -0.25607 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059038 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0442 0.0408 0.0470 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78362 -0.87777 4.37018 4.41344 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878566899 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138171866 Ry :2S 001: 2S -59.078151121 Ry :2PP001: 2P* -50.879433585 Ry :2P 001: 2P -49.964291692 Ry :3S 001: 3S -5.842397897 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137773884 Ry :2S 002: 2S -59.077638040 Ry :2PP002: 2P* -50.878933966 Ry :2P 002: 2P -49.963790972 Ry :3S 002: 3S -5.841943978 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.626 389.626 0.176 0.000 :1S 003: 1S -858.597154164 Ry :2S 003: 2S -108.076664602 Ry :2PP003: 2P* -96.557174073 Ry :2P 003: 2P -93.875405500 Ry :3S 003: 3S -12.950560364 Ry :3PP003: 3P* -9.080145685 Ry :3P 003: 3P -8.710147919 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445988930 Ry :2S 004: 2S -430.952175112 Ry :2PP004: 2P* -406.070118909 Ry :2P 004: 2P -378.048889236 Ry :3S 004: 3S -90.137015873 Ry :3PP004: 3P* -79.674574367 Ry :3P 004: 3P -74.261107894 Ry :3DD004: 3D* -55.837975492 Ry :3D 004: 3D -54.682679149 Ry :4S 004: 4S -16.849375749 Ry :4PP004: 4P* -13.045870736 Ry :4P 004: 4P -11.908384256 Ry :4DD004: 4D* -5.687080897 Ry :4D 004: 4D -5.493980769 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101881 0.000000 14798.378532 14804.480413 :RTO002: 2 6.101881 0.000000 14798.377402 14804.479283 :RTO003: 3 40.495275 0.000000 34820.813781 34861.309057 :RTO004: 4 272.524842 0.000000 320142.199210 320414.724052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4024834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0682263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0662647 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112607 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02923 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4410027 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523785 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097659 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0126517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104004 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013809 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006900 :DIS : CHARGE DISTANCE ( 0.0126517 for atom 1 spin 1) 0.0053008 :BIG check (qbig,qrms,qtot) 0.422D-02 0.522D-02 0.530D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64793 DISTAN 0.264D-01 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.664D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.265D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Bounds 0.101D+00 0.200D+00 0.411D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.646 RED 0.994 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.243D-02 :DIRP : |BROYD|= 0.551D-03 |PRATT|= 0.566D-02 ANGLE= 153.5 DEGREES :DIRB : |BROYD|= 0.696D-03 |PRATT|= 0.176D-01 ANGLE= 120.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4411031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097648 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96105076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.618 -65.618 -0.047 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.047 0.000 -65.618 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.047000000 0.000000000 -65.618000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51414E+00 :EFG001: EFG = 0.97747 *10**21 V / m**2 V20 TOT/SRF= 0.84651 -0.02722 V22 TOT/SRF= -0.31342 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80215 0.00000 0.00000 -0.80215 0.00000 0.00000 0.00000 -0.17532 0.00000 0.00000 -0.17532 0.00000 0.00000 0.00000 0.97747 0.00000 0.00000 0.97747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64128 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96194 *10**21 V / m**2 V20 TOT/SRF= 0.83307 -0.02740 V22 TOT/SRF= -0.33529 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81626 0.00000 0.00000 -0.81626 0.00000 0.00000 0.00000 -0.14568 0.00000 0.00000 -0.14568 0.00000 0.00000 0.00000 0.96194 0.00000 0.00000 0.96194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69710 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44217 *10**21 V / m**2 V20 TOT/SRF= -0.23749 0.00120 V22 TOT/SRF= -0.30483 -0.00621 V22M TOT/SRF= 0.01161 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16772 0.01161 0.00000 -0.16794 0.00000 0.00000 0.01161 0.44194 0.00000 0.00000 0.44217 0.00000 0.00000 0.00000 -0.27422 0.00000 0.00000 -0.27422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0190 0.0000 -0.0190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.24037 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.83993 *10**21 V / m**2 V20 TOT/SRF= 3.83187 0.02141 V22 TOT/SRF= -6.62760 -0.03681 V22M TOT/SRF= -0.00300 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83993 -0.00300 0.00000 -8.83993 0.00000 0.00000 -0.00300 4.41527 0.00000 0.00000 4.41527 0.00000 0.00000 0.00000 4.42466 0.00000 0.00000 4.42466 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.248 -455.248 -0.199 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755374E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446096E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446096E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169670E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169670E-04 :DEN : DENSITY INTEGRALS = -24452.67932327 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13684 -0.35818 -0.77866 v5,v5c,v5x -1.13684 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46429 0.19278 -0.65707 v5,v5c,v5x -0.46429 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839604 -3.3832331 -3.3821206 -3.3814890 -3.3781916 :EIG00006: -3.3775844 -3.3763170 -3.3758344 -3.3731975 -3.3726185 :EIG00011: -3.3724191 -3.3718771 -2.0352154 -2.0351299 -2.0350239 :EIG00016: -2.0349984 -2.0349919 -2.0349060 -2.0348482 -2.0348403 :EIG00021: -2.0348357 -2.0348295 -2.0346064 -2.0346038 -2.0341163 :EIG00026: -2.0341093 -2.0340457 -2.0339090 -2.0338493 -2.0338124 :EIG00031: -2.0337314 -2.0337083 -1.4876505 -1.4781057 -0.4303678 :EIG00036: -0.4298162 -0.4248054 -0.3852625 -0.3796319 -0.3796287 :EIG00041: -0.3404234 -0.2404237 -0.2230860 -0.2031843 0.1559385 :EIG00046: 0.1723174 0.1826088 0.2749421 0.2867679 0.2881406 :EIG00051: 0.2963732 0.2997715 0.3260165 0.3392260 0.3552183 :EIG00056: 0.3554602 0.3709934 0.3717129 0.3840434 0.3884491 :EIG00061: 0.4294641 0.4321864 0.4343447 0.4410188 0.4529751 :EIG00066: 0.4549998 0.4725533 0.4737458 0.4925172 0.4935734 :EIG00071: 0.5148215 0.5364272 0.5460256 0.5890640 0.6946073 :EIG00076: 0.7006554 0.7016220 0.7546602 0.7675715 0.8237753 :EIG00081: 0.8288212 0.8545441 0.8798062 0.9348928 0.9351519 :EIG00086: 0.9378109 0.9411863 0.9524361 0.9733004 0.9812707 :EIG00091: 1.0281495 1.1002369 1.1003439 1.1033732 1.1059877 :EIG00096: 1.1248351 1.1342069 1.1544614 1.1552839 1.1570857 :EIG00101: 1.1604937 1.1628071 1.1628365 1.1750316 1.1785616 :EIG00106: 1.1815243 1.1895846 1.2088530 1.2091237 1.2385287 :EIG00111: 1.2612367 1.2733460 1.3136391 1.3783312 1.3783426 :EIG00116: 1.4457834 1.4472519 1.4829615 1.5012222 1.5067525 :EIG00121: 1.5104791 1.5314798 1.5431933 1.5616465 1.5619683 :EIG00126: 1.5640744 1.6012152 1.6148209 1.6347873 1.6405043 :EIG00131: 1.7245979 1.7317877 1.7613606 1.7969113 1.8699510 :EIG00136: 1.8809544 1.9245306 1.9363275 1.9380111 1.9988643 :EIG00141: 1.9990213 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387348 0.417768 2.00000000 :BAN00061: 61 0.400037 0.432460 2.00000000 :BAN00062: 62 0.414527 0.435558 2.00000000 :BAN00063: 63 0.416622 0.449446 2.00000000 :BAN00064: 64 0.417795 0.454685 2.00000000 :BAN00065: 65 0.425664 0.469973 2.00000000 :BAN00066: 66 0.427132 0.472635 2.00000000 :BAN00067: 67 0.437114 0.480065 2.00000000 :BAN00068: 68 0.437780 0.496185 1.93480648 :BAN00069: 69 0.478429 0.570371 0.06347944 :BAN00070: 70 0.483860 0.575219 0.00171408 :BAN00071: 71 0.508485 0.599336 0.00000000 :BAN00072: 72 0.514805 0.605541 0.00000000 :BAN00073: 73 0.535943 0.632492 0.00000000 :BAN00074: 74 0.546073 0.634816 0.00000000 :BAN00075: 75 0.585550 0.694607 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48450 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2814 0.0264 2.1513 2.1557 2.1235 1.1371 1.0569 1.0301 1.0977 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2057 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11870 0.50782 0.61088 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1183 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0426 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66079 -0.85103 1.51181 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812399 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5280 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5701 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16752 2.88594 0.42361 -0.25609 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059027 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0442 0.0408 0.0470 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78414 -0.87772 4.37034 4.41380 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878490419 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138168755 Ry :2S 001: 2S -59.078162775 Ry :2PP001: 2P* -50.879443391 Ry :2P 001: 2P -49.964301653 Ry :3S 001: 3S -5.842409434 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137778035 Ry :2S 002: 2S -59.077650721 Ry :2PP002: 2P* -50.878945581 Ry :2P 002: 2P -49.963802672 Ry :3S 002: 3S -5.841952791 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.650 389.650 0.159 0.000 :1S 003: 1S -858.597148365 Ry :2S 003: 2S -108.076660244 Ry :2PP003: 2P* -96.557169562 Ry :2P 003: 2P -93.875401008 Ry :3S 003: 3S -12.950554531 Ry :3PP003: 3P* -9.080139796 Ry :3P 003: 3P -8.710141974 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445987723 Ry :2S 004: 2S -430.952171069 Ry :2PP004: 2P* -406.070115395 Ry :2P 004: 2P -378.048885542 Ry :3S 004: 3S -90.137009384 Ry :3PP004: 3P* -79.674567976 Ry :3P 004: 3P -74.261101455 Ry :3DD004: 3D* -55.837969185 Ry :3D 004: 3D -54.682672814 Ry :4S 004: 4S -16.849370844 Ry :4PP004: 4P* -13.045865999 Ry :4P 004: 4P -11.908379699 Ry :4DD004: 4D* -5.687076721 Ry :4D 004: 4D -5.493976648 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101888 0.000000 14798.378434 14804.480321 :RTO002: 2 6.101891 0.000000 14798.377416 14804.479307 :RTO003: 3 40.495202 0.000000 34820.813806 34861.309008 :RTO004: 4 272.524804 0.000000 320142.199318 320414.724122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4022322 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0683534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0663304 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112285 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02921 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4411031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097648 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013499 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006976 :DIS : CHARGE DISTANCE ( 0.0127850 for atom 1 spin 1) 0.0053312 :BIG check (qbig,qrms,qtot) 0.426D-02 0.527D-02 0.533D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64874 DISTAN 0.267D-01 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.671D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.266D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Bounds 0.997D-01 0.200D+00 0.436D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 2.659 RED 1.010 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.997D-01 0.229D-02 :DIRP : |BROYD|= 0.228D-04 |PRATT|= 0.568D-02 ANGLE= 38.8 DEGREES :DIRB : |BROYD|= 0.735D-04 |PRATT|= 0.176D-01 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4411110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523664 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097614 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96109674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.598 -65.598 -0.040 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.040 0.000 -65.598 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.040000000 0.000000000 -65.598000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51413E+00 :EFG001: EFG = 0.97736 *10**21 V / m**2 V20 TOT/SRF= 0.84642 -0.02722 V22 TOT/SRF= -0.31383 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80251 0.00000 0.00000 -0.80251 0.00000 0.00000 0.00000 -0.17485 0.00000 0.00000 -0.17485 0.00000 0.00000 0.00000 0.97736 0.00000 0.00000 0.97736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64220 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96192 *10**21 V / m**2 V20 TOT/SRF= 0.83305 -0.02740 V22 TOT/SRF= -0.33512 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81608 0.00000 0.00000 -0.81608 0.00000 0.00000 0.00000 -0.14584 0.00000 0.00000 -0.14584 0.00000 0.00000 0.00000 0.96192 0.00000 0.00000 0.96192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69677 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44216 *10**21 V / m**2 V20 TOT/SRF= -0.23756 0.00120 V22 TOT/SRF= -0.30478 -0.00621 V22M TOT/SRF= 0.01168 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16763 0.01168 0.00000 -0.16785 0.00000 0.00000 0.01168 0.44194 0.00000 0.00000 0.44216 0.00000 0.00000 0.00000 -0.27431 0.00000 0.00000 -0.27431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0192 0.0000 -0.0192 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.24077 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.84001 *10**21 V / m**2 V20 TOT/SRF= 3.83191 0.02141 V22 TOT/SRF= -6.62765 -0.03681 V22M TOT/SRF= -0.00293 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84001 -0.00293 0.00000 -8.84001 0.00000 0.00000 -0.00293 4.41530 0.00000 0.00000 4.41530 0.00000 0.00000 0.00000 4.42471 0.00000 0.00000 4.42471 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.293 -455.292 -0.188 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755380E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446082E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169624E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169624E-04 :DEN : DENSITY INTEGRALS = -24452.67934137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13684 -0.35818 -0.77866 v5,v5c,v5x -1.13684 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46429 0.19278 -0.65707 v5,v5c,v5x -0.46429 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839604 -3.3832314 -3.3821191 -3.3814876 -3.3781917 :EIG00006: -3.3775826 -3.3763156 -3.3758329 -3.3731967 -3.3726177 :EIG00011: -3.3724173 -3.3718752 -2.0352175 -2.0351320 -2.0350260 :EIG00016: -2.0350005 -2.0349940 -2.0349081 -2.0348503 -2.0348424 :EIG00021: -2.0348378 -2.0348316 -2.0346085 -2.0346059 -2.0341184 :EIG00026: -2.0341114 -2.0340479 -2.0339111 -2.0338514 -2.0338145 :EIG00031: -2.0337335 -2.0337104 -1.4876489 -1.4781041 -0.4303661 :EIG00036: -0.4298146 -0.4248045 -0.3852612 -0.3796302 -0.3796271 :EIG00041: -0.3404250 -0.2404253 -0.2230877 -0.2031857 0.1559375 :EIG00046: 0.1723171 0.1826079 0.2749417 0.2867674 0.2881405 :EIG00051: 0.2963728 0.2997709 0.3260167 0.3392254 0.3552175 :EIG00056: 0.3554595 0.3709936 0.3717133 0.3840441 0.3884491 :EIG00061: 0.4294648 0.4321854 0.4343453 0.4410192 0.4529755 :EIG00066: 0.4550008 0.4725539 0.4737459 0.4925173 0.4935738 :EIG00071: 0.5148224 0.5364280 0.5460261 0.5890651 0.6946067 :EIG00076: 0.7006551 0.7016220 0.7546597 0.7675720 0.8237759 :EIG00081: 0.8288216 0.8545440 0.8798058 0.9348932 0.9351524 :EIG00086: 0.9378112 0.9411868 0.9524375 0.9733008 0.9812704 :EIG00091: 1.0281506 1.1002381 1.1003452 1.1033749 1.1059874 :EIG00096: 1.1248362 1.1342081 1.1544628 1.1552848 1.1570872 :EIG00101: 1.1604948 1.1628080 1.1628374 1.1750325 1.1785629 :EIG00106: 1.1815257 1.1895858 1.2088525 1.2091232 1.2385295 :EIG00111: 1.2612369 1.2733454 1.3136394 1.3783312 1.3783426 :EIG00116: 1.4457831 1.4472513 1.4829609 1.5012217 1.5067526 :EIG00121: 1.5104783 1.5314792 1.5431927 1.5616469 1.5619688 :EIG00126: 1.5640738 1.6012146 1.6148214 1.6347862 1.6405031 :EIG00131: 1.7245978 1.7317880 1.7613605 1.7969107 1.8699505 :EIG00136: 1.8809541 1.9245306 1.9363269 1.9380113 1.9988639 :EIG00141: 1.9990210 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387348 0.417768 2.00000000 :BAN00061: 61 0.400037 0.432461 2.00000000 :BAN00062: 62 0.414528 0.435559 2.00000000 :BAN00063: 63 0.416622 0.449446 2.00000000 :BAN00064: 64 0.417796 0.454686 2.00000000 :BAN00065: 65 0.425664 0.469973 2.00000000 :BAN00066: 66 0.427132 0.472635 2.00000000 :BAN00067: 67 0.437114 0.480065 2.00000000 :BAN00068: 68 0.437780 0.496186 1.93480594 :BAN00069: 69 0.478430 0.570371 0.06347984 :BAN00070: 70 0.483860 0.575219 0.00171422 :BAN00071: 71 0.508485 0.599336 0.00000000 :BAN00072: 72 0.514806 0.605542 0.00000000 :BAN00073: 73 0.535944 0.632491 0.00000000 :BAN00074: 74 0.546073 0.634816 0.00000000 :BAN00075: 75 0.585550 0.694607 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142444 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2814 0.0264 2.1513 2.1557 2.1235 1.1371 1.0569 1.0301 1.0977 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2057 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11833 0.50736 0.61096 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1183 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0426 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66089 -0.85096 1.51185 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812406 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16758 2.88585 0.42362 -0.25604 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059024 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0442 0.0408 0.0470 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78412 -0.87768 4.37032 4.41380 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878538007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138163804 Ry :2S 001: 2S -59.078159545 Ry :2PP001: 2P* -50.879439906 Ry :2P 001: 2P -49.964298191 Ry :3S 001: 3S -5.842409013 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137772466 Ry :2S 002: 2S -59.077645934 Ry :2PP002: 2P* -50.878940661 Ry :2P 002: 2P -49.963797765 Ry :3S 002: 3S -5.841950512 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.675 389.674 0.152 0.000 :1S 003: 1S -858.597148664 Ry :2S 003: 2S -108.076661026 Ry :2PP003: 2P* -96.557170242 Ry :2P 003: 2P -93.875401701 Ry :3S 003: 3S -12.950556657 Ry :3PP003: 3P* -9.080141918 Ry :3P 003: 3P -8.710144116 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445990003 Ry :2S 004: 2S -430.952172688 Ry :2PP004: 2P* -406.070117156 Ry :2P 004: 2P -378.048887255 Ry :3S 004: 3S -90.137009793 Ry :3PP004: 3P* -79.674568446 Ry :3P 004: 3P -74.261101865 Ry :3DD004: 3D* -55.837969757 Ry :3D 004: 3D -54.682673366 Ry :4S 004: 4S -16.849370092 Ry :4PP004: 4P* -13.045865210 Ry :4P 004: 4P -11.908378856 Ry :4DD004: 4D* -5.687075778 Ry :4D 004: 4D -5.493975688 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101896 0.000000 14798.378364 14804.480260 :RTO002: 2 6.101892 0.000000 14798.377357 14804.479249 :RTO003: 3 40.495252 0.000000 34820.813768 34861.309020 :RTO004: 4 272.524772 0.000000 320142.199510 320414.724282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4022400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0683649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0662980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112352 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02920 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4411110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523664 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097614 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006940 :DIS : CHARGE DISTANCE ( 0.0127907 for atom 1 spin 1) 0.0053294 :BIG check (qbig,qrms,qtot) 0.426D-02 0.526D-02 0.533D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64872 DISTAN 0.266D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.670D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.266D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Bounds 0.998D-01 0.200D+00 0.759D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 2.657 RED 0.999 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.998D-01 0.132D-02 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.568D-02 ANGLE= 55.8 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.176D-01 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4411132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097576 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96109271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.618 -65.618 -0.036 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.036 0.000 -65.618 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.036000000 0.000000000 -65.618000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51413E+00 :EFG001: EFG = 0.97709 *10**21 V / m**2 V20 TOT/SRF= 0.84619 -0.02722 V22 TOT/SRF= -0.31450 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80305 0.00000 0.00000 -0.80305 0.00000 0.00000 0.00000 -0.17405 0.00000 0.00000 -0.17405 0.00000 0.00000 0.00000 0.97709 0.00000 0.00000 0.97709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64374 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96161 *10**21 V / m**2 V20 TOT/SRF= 0.83278 -0.02740 V22 TOT/SRF= -0.33468 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81549 0.00000 0.00000 -0.81549 0.00000 0.00000 0.00000 -0.14612 0.00000 0.00000 -0.14612 0.00000 0.00000 0.00000 0.96161 0.00000 0.00000 0.96161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69609 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44224 *10**21 V / m**2 V20 TOT/SRF= -0.23769 0.00120 V22 TOT/SRF= -0.30478 -0.00621 V22M TOT/SRF= 0.01185 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16755 0.01185 0.00000 -0.16778 0.00000 0.00000 0.01185 0.44201 0.00000 0.00000 0.44224 0.00000 0.00000 0.00000 -0.27446 0.00000 0.00000 -0.27446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0194 0.0000 -0.0194 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.24122 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.83940 *10**21 V / m**2 V20 TOT/SRF= 3.83158 0.02141 V22 TOT/SRF= -6.62724 -0.03681 V22M TOT/SRF= -0.00302 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83940 -0.00302 0.00000 -8.83940 0.00000 0.00000 -0.00302 4.41507 0.00000 0.00000 4.41507 0.00000 0.00000 0.00000 4.42433 0.00000 0.00000 4.42433 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00105 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.357 -455.357 -0.176 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446036E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169640E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169640E-04 :DEN : DENSITY INTEGRALS = -24452.67944801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13684 -0.35818 -0.77866 v5,v5c,v5x -1.13684 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46429 0.19278 -0.65707 v5,v5c,v5x -0.46429 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839578 -3.3832298 -3.3821163 -3.3814847 -3.3781890 :EIG00006: -3.3775811 -3.3763132 -3.3758306 -3.3731923 -3.3726132 :EIG00011: -3.3724157 -3.3718737 -2.0352195 -2.0351339 -2.0350280 :EIG00016: -2.0350025 -2.0349960 -2.0349101 -2.0348523 -2.0348443 :EIG00021: -2.0348397 -2.0348335 -2.0346105 -2.0346079 -2.0341204 :EIG00026: -2.0341134 -2.0340499 -2.0339132 -2.0338533 -2.0338164 :EIG00031: -2.0337354 -2.0337123 -1.4876482 -1.4781034 -0.4303651 :EIG00036: -0.4298139 -0.4248043 -0.3852607 -0.3796291 -0.3796264 :EIG00041: -0.3404269 -0.2404272 -0.2230898 -0.2031874 0.1559366 :EIG00046: 0.1723167 0.1826071 0.2749418 0.2867674 0.2881410 :EIG00051: 0.2963722 0.2997702 0.3260178 0.3392248 0.3552169 :EIG00056: 0.3554590 0.3709946 0.3717147 0.3840456 0.3884500 :EIG00061: 0.4294662 0.4321843 0.4343471 0.4410202 0.4529770 :EIG00066: 0.4550030 0.4725554 0.4737464 0.4925181 0.4935750 :EIG00071: 0.5148242 0.5364298 0.5460277 0.5890658 0.6946060 :EIG00076: 0.7006549 0.7016223 0.7546589 0.7675726 0.8237763 :EIG00081: 0.8288218 0.8545442 0.8798059 0.9348932 0.9351526 :EIG00086: 0.9378111 0.9411871 0.9524383 0.9733007 0.9812702 :EIG00091: 1.0281510 1.1002384 1.1003457 1.1033758 1.1059871 :EIG00096: 1.1248365 1.1342083 1.1544631 1.1552849 1.1570877 :EIG00101: 1.1604949 1.1628080 1.1628374 1.1750330 1.1785633 :EIG00106: 1.1815261 1.1895859 1.2088518 1.2091226 1.2385294 :EIG00111: 1.2612368 1.2733445 1.3136393 1.3783308 1.3783422 :EIG00116: 1.4457824 1.4472505 1.4829602 1.5012212 1.5067523 :EIG00121: 1.5104773 1.5314785 1.5431916 1.5616469 1.5619690 :EIG00126: 1.5640734 1.6012138 1.6148213 1.6347852 1.6405019 :EIG00131: 1.7245973 1.7317880 1.7613602 1.7969102 1.8699499 :EIG00136: 1.8809537 1.9245301 1.9363260 1.9380113 1.9988635 :EIG00141: 1.9990207 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387349 0.417770 2.00000000 :BAN00061: 61 0.400038 0.432462 2.00000000 :BAN00062: 62 0.414527 0.435560 2.00000000 :BAN00063: 63 0.416624 0.449448 2.00000000 :BAN00064: 64 0.417797 0.454688 2.00000000 :BAN00065: 65 0.425666 0.469975 2.00000000 :BAN00066: 66 0.427134 0.472637 2.00000000 :BAN00067: 67 0.437116 0.480066 2.00000000 :BAN00068: 68 0.437781 0.496187 1.93480516 :BAN00069: 69 0.478430 0.570372 0.06348048 :BAN00070: 70 0.483861 0.575220 0.00171437 :BAN00071: 71 0.508486 0.599337 0.00000000 :BAN00072: 72 0.514808 0.605542 0.00000000 :BAN00073: 73 0.535946 0.632492 0.00000000 :BAN00074: 74 0.546075 0.634816 0.00000000 :BAN00075: 75 0.585551 0.694606 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2813 0.0264 2.1513 2.1557 2.1235 1.1371 1.0568 1.0301 1.0977 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2056 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11777 0.50660 0.61117 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1183 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0426 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66135 -0.85066 1.51201 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812417 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16760 2.88595 0.42366 -0.25606 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059026 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0442 0.0408 0.0470 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78408 -0.87771 4.37027 4.41381 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878535581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138145420 Ry :2S 001: 2S -59.078147289 Ry :2PP001: 2P* -50.879426788 Ry :2P 001: 2P -49.964285149 Ry :3S 001: 3S -5.842403964 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137767076 Ry :2S 002: 2S -59.077643062 Ry :2PP002: 2P* -50.878937444 Ry :2P 002: 2P -49.963794578 Ry :3S 002: 3S -5.841950027 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.713 389.713 0.145 0.000 :1S 003: 1S -858.597145813 Ry :2S 003: 2S -108.076659735 Ry :2PP003: 2P* -96.557168660 Ry :2P 003: 2P -93.875400158 Ry :3S 003: 3S -12.950558573 Ry :3PP003: 3P* -9.080143830 Ry :3P 003: 3P -8.710146077 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445997943 Ry :2S 004: 2S -430.952178721 Ry :2PP004: 2P* -406.070123585 Ry :2P 004: 2P -378.048893549 Ry :3S 004: 3S -90.137012801 Ry :3PP004: 3P* -79.674571601 Ry :3P 004: 3P -74.261104886 Ry :3DD004: 3D* -55.837973150 Ry :3D 004: 3D -54.682676710 Ry :4S 004: 4S -16.849370868 Ry :4PP004: 4P* -13.045865934 Ry :4P 004: 4P -11.908379494 Ry :4DD004: 4D* -5.687076259 Ry :4D 004: 4D -5.493976143 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101892 0.000000 14798.378168 14804.480061 :RTO002: 2 6.101897 0.000000 14798.377285 14804.479181 :RTO003: 3 40.495313 0.000000 34820.813669 34861.308982 :RTO004: 4 272.524800 0.000000 320142.199943 320414.724743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4022773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0682997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0663315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112457 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02922 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4411132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097576 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104671 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013723 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006925 :DIS : CHARGE DISTANCE ( 0.0127323 for atom 1 spin 1) 0.0053273 :BIG check (qbig,qrms,qtot) 0.424D-02 0.525D-02 0.533D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64871 DISTAN 0.266D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.669D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.276D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Bounds 0.100D+00 0.200D+00 0.827D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.757 RED 0.998 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.121D-02 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.590D-02 ANGLE= 160.9 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.176D-01 ANGLE= 118.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4411788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0554969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96108399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.644 -65.644 -0.031 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.031 0.000 -65.644 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.031000000 0.000000000 -65.644000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51414E+00 :EFG001: EFG = 0.97703 *10**21 V / m**2 V20 TOT/SRF= 0.84613 -0.02722 V22 TOT/SRF= -0.31423 -0.00131 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80274 0.00000 0.00000 -0.80274 0.00000 0.00000 0.00000 -0.17429 0.00000 0.00000 -0.17429 0.00000 0.00000 0.00000 0.97703 0.00000 0.00000 0.97703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64323 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51415E+00 :EFG002: EFG = 0.96094 *10**21 V / m**2 V20 TOT/SRF= 0.83220 -0.02740 V22 TOT/SRF= -0.33440 -0.00134 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81487 0.00000 0.00000 -0.81487 0.00000 0.00000 0.00000 -0.14607 0.00000 0.00000 -0.14607 0.00000 0.00000 0.00000 0.96094 0.00000 0.00000 0.96094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69599 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44244 *10**21 V / m**2 V20 TOT/SRF= -0.23746 0.00120 V22 TOT/SRF= -0.30512 -0.00621 V22M TOT/SRF= 0.01170 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16802 0.01170 0.00000 -0.16824 0.00000 0.00000 0.01170 0.44222 0.00000 0.00000 0.44244 0.00000 0.00000 0.00000 -0.27420 0.00000 0.00000 -0.27420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0192 0.0000 -0.0192 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.23948 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17467E+00 :EFG004: EFG = -8.83897 *10**21 V / m**2 V20 TOT/SRF= 3.83118 0.02141 V22 TOT/SRF= -6.62703 -0.03682 V22M TOT/SRF= -0.00333 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83897 -0.00333 0.00000 -8.83897 0.00000 0.00000 -0.00333 4.41510 0.00000 0.00000 4.41510 0.00000 0.00000 0.00000 4.42387 0.00000 0.00000 4.42387 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.316 -455.316 -0.177 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755304E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755304E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446049E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446049E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169806E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169806E-04 :DEN : DENSITY INTEGRALS = -24452.67945137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35818 -0.35818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60455 -0.60455 :VZERO:v0,v0c,v0x -1.13685 -0.35818 -0.77866 v5,v5c,v5x -1.13685 -0.35818 -0.77866 :VZERY:v0,v0c,v0x -1.41456 -0.60455 -0.81001 v5,v5c,v5x -1.41456 -0.60455 -0.81001 :VZERX:v0,v0c,v0x -0.46429 0.19278 -0.65707 v5,v5c,v5x -0.46429 0.19278 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839578 -3.3832307 -3.3821186 -3.3814870 -3.3781890 :EIG00006: -3.3775820 -3.3763156 -3.3758330 -3.3731923 -3.3726132 :EIG00011: -3.3724153 -3.3718733 -2.0352167 -2.0351311 -2.0350251 :EIG00016: -2.0349997 -2.0349932 -2.0349074 -2.0348494 -2.0348415 :EIG00021: -2.0348368 -2.0348306 -2.0346078 -2.0346051 -2.0341177 :EIG00026: -2.0341107 -2.0340471 -2.0339103 -2.0338504 -2.0338135 :EIG00031: -2.0337325 -2.0337094 -1.4876503 -1.4781055 -0.4303665 :EIG00036: -0.4298157 -0.4248048 -0.3852618 -0.3796307 -0.3796283 :EIG00041: -0.3404238 -0.2404245 -0.2230869 -0.2031852 0.1559393 :EIG00046: 0.1723186 0.1826094 0.2749431 0.2867697 0.2881420 :EIG00051: 0.2963740 0.2997721 0.3260178 0.3392264 0.3552192 :EIG00056: 0.3554609 0.3709958 0.3717156 0.3840458 0.3884520 :EIG00061: 0.4294669 0.4321867 0.4343478 0.4410203 0.4529783 :EIG00066: 0.4550024 0.4725547 0.4737471 0.4925198 0.4935755 :EIG00071: 0.5148230 0.5364290 0.5460278 0.5890658 0.6946078 :EIG00076: 0.7006564 0.7016230 0.7546613 0.7675735 0.8237769 :EIG00081: 0.8288226 0.8545459 0.8798078 0.9348940 0.9351534 :EIG00086: 0.9378119 0.9411877 0.9524375 0.9733014 0.9812724 :EIG00091: 1.0281504 1.1002369 1.1003442 1.1033745 1.1059893 :EIG00096: 1.1248350 1.1342066 1.1544608 1.1552839 1.1570855 :EIG00101: 1.1604932 1.1628067 1.1628362 1.1750329 1.1785611 :EIG00106: 1.1815235 1.1895837 1.2088539 1.2091244 1.2385285 :EIG00111: 1.2612382 1.2733463 1.3136403 1.3783316 1.3783431 :EIG00116: 1.4457836 1.4472527 1.4829624 1.5012237 1.5067537 :EIG00121: 1.5104800 1.5314805 1.5431936 1.5616475 1.5619694 :EIG00126: 1.5640755 1.6012160 1.6148215 1.6347880 1.6405051 :EIG00131: 1.7245989 1.7317889 1.7613619 1.7969131 1.8699527 :EIG00136: 1.8809564 1.9245311 1.9363285 1.9380129 1.9988660 :EIG00141: 1.9990231 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387351 0.417770 2.00000000 :BAN00061: 61 0.400040 0.432463 2.00000000 :BAN00062: 62 0.414528 0.435561 2.00000000 :BAN00063: 63 0.416624 0.449448 2.00000000 :BAN00064: 64 0.417796 0.454687 2.00000000 :BAN00065: 65 0.425667 0.469974 2.00000000 :BAN00066: 66 0.427135 0.472636 2.00000000 :BAN00067: 67 0.437116 0.480067 2.00000000 :BAN00068: 68 0.437782 0.496187 1.93480402 :BAN00069: 69 0.478431 0.570373 0.06347945 :BAN00070: 70 0.483861 0.575220 0.00171451 :BAN00071: 71 0.508487 0.599338 0.00000000 :BAN00072: 72 0.514806 0.605543 0.00000000 :BAN00073: 73 0.535946 0.632493 0.00000000 :BAN00074: 74 0.546074 0.634817 0.00000000 :BAN00075: 75 0.585552 0.694608 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2814 0.0264 2.1513 2.1557 2.1235 1.1371 1.0569 1.0301 1.0977 0.9597 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2056 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11836 0.50698 0.61138 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1183 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0426 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66183 -0.85070 1.51253 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812412 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16749 2.88602 0.42359 -0.25610 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0442 0.0408 0.0470 0.0459 0.0264 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78423 -0.87772 4.37033 4.41390 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878388827 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138140854 Ry :2S 001: 2S -59.078147163 Ry :2PP001: 2P* -50.879426104 Ry :2P 001: 2P -49.964284512 Ry :3S 001: 3S -5.842404727 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137766830 Ry :2S 002: 2S -59.077645531 Ry :2PP002: 2P* -50.878939591 Ry :2P 002: 2P -49.963796751 Ry :3S 002: 3S -5.841951494 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.695 389.695 0.143 0.000 :1S 003: 1S -858.597140447 Ry :2S 003: 2S -108.076655189 Ry :2PP003: 2P* -96.557163964 Ry :2P 003: 2P -93.875395481 Ry :3S 003: 3S -12.950555721 Ry :3PP003: 3P* -9.080140977 Ry :3P 003: 3P -8.710143249 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446005057 Ry :2S 004: 2S -430.952184757 Ry :2PP004: 2P* -406.070129840 Ry :2P 004: 2P -378.048899729 Ry :3S 004: 3S -90.137017272 Ry :3PP004: 3P* -79.674576147 Ry :3P 004: 3P -74.261109366 Ry :3DD004: 3D* -55.837977810 Ry :3D 004: 3D -54.682681345 Ry :4S 004: 4S -16.849374389 Ry :4PP004: 4P* -13.045869435 Ry :4P 004: 4P -11.908382959 Ry :4DD004: 4D* -5.687079639 Ry :4D 004: 4D -5.493979509 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101879 0.000000 14798.378124 14804.480003 :RTO002: 2 6.101885 0.000000 14798.377291 14804.479175 :RTO003: 3 40.495301 0.000000 34820.813615 34861.308916 :RTO004: 4 272.524966 0.000000 320142.200159 320414.725124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4022379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0683075 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0663530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02922 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4411788 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0554969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104938 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013726 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007016 :DIS : CHARGE DISTANCE ( 0.0127493 for atom 1 spin 1) 0.0053380 :BIG check (qbig,qrms,qtot) 0.425D-02 0.526D-02 0.534D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64888 DISTAN 0.267D-01 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.670D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.273D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Bounds 0.998D-01 0.200D+00 0.778D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 2.731 RED 1.002 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.998D-01 0.129D-02 :DIRP : |BROYD|= 0.534D-03 |PRATT|= 0.585D-02 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.705D-03 |PRATT|= 0.176D-01 ANGLE= 60.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4408651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097865 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555183 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96109030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.621 -65.621 -0.034 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.034 0.000 -65.621 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.034000000 0.000000000 -65.621000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51413E+00 :EFG001: EFG = 0.97749 *10**21 V / m**2 V20 TOT/SRF= 0.84653 -0.02722 V22 TOT/SRF= -0.31500 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80374 0.00000 0.00000 -0.80374 0.00000 0.00000 0.00000 -0.17375 0.00000 0.00000 -0.17375 0.00000 0.00000 0.00000 0.97749 0.00000 0.00000 0.97749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64450 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96208 *10**21 V / m**2 V20 TOT/SRF= 0.83319 -0.02739 V22 TOT/SRF= -0.33461 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81565 0.00000 0.00000 -0.81565 0.00000 0.00000 0.00000 -0.14643 0.00000 0.00000 -0.14643 0.00000 0.00000 0.00000 0.96208 0.00000 0.00000 0.96208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69560 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29509E+00 :EFG003: EFG = 0.44239 *10**21 V / m**2 V20 TOT/SRF= -0.23751 0.00120 V22 TOT/SRF= -0.30504 -0.00621 V22M TOT/SRF= 0.01184 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16791 0.01184 0.00000 -0.16814 0.00000 0.00000 0.01184 0.44216 0.00000 0.00000 0.44239 0.00000 0.00000 0.00000 -0.27425 0.00000 0.00000 -0.27425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0194 0.0000 -0.0194 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.23986 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17465E+00 :EFG004: EFG = -8.84035 *10**21 V / m**2 V20 TOT/SRF= 3.83216 0.02141 V22 TOT/SRF= -6.62785 -0.03681 V22M TOT/SRF= -0.00238 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84035 -0.00238 0.00000 -8.84035 0.00000 0.00000 -0.00238 4.41535 0.00000 0.00000 4.41536 0.00000 0.00000 0.00000 4.42500 0.00000 0.00000 4.42500 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.254 -455.254 -0.169 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756240E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756240E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755440E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445937E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169303E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169303E-04 :DEN : DENSITY INTEGRALS = -24452.67975087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35816 -0.35816 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60454 -0.60454 :VZERO:v0,v0c,v0x -1.13682 -0.35816 -0.77866 v5,v5c,v5x -1.13682 -0.35816 -0.77866 :VZERY:v0,v0c,v0x -1.41455 -0.60454 -0.81001 v5,v5c,v5x -1.41455 -0.60454 -0.81001 :VZERX:v0,v0c,v0x -0.46428 0.19278 -0.65706 v5,v5c,v5x -0.46428 0.19278 -0.65706 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839494 -3.3832214 -3.3821066 -3.3814751 -3.3781806 :EIG00006: -3.3775726 -3.3763037 -3.3758211 -3.3731847 -3.3726057 :EIG00011: -3.3724088 -3.3718668 -2.0352122 -2.0351266 -2.0350206 :EIG00016: -2.0349952 -2.0349887 -2.0349028 -2.0348449 -2.0348370 :EIG00021: -2.0348324 -2.0348262 -2.0346032 -2.0346006 -2.0341132 :EIG00026: -2.0341062 -2.0340426 -2.0339059 -2.0338460 -2.0338091 :EIG00031: -2.0337281 -2.0337050 -1.4876623 -1.4781175 -0.4303797 :EIG00036: -0.4298284 -0.4248165 -0.3852744 -0.3796437 -0.3796409 :EIG00041: -0.3404277 -0.2404282 -0.2230900 -0.2031893 0.1559356 :EIG00046: 0.1723128 0.1826075 0.2749441 0.2867703 0.2881444 :EIG00051: 0.2963667 0.2997676 0.3260248 0.3392260 0.3552181 :EIG00056: 0.3554603 0.3709976 0.3717189 0.3840504 0.3884538 :EIG00061: 0.4294673 0.4321817 0.4343515 0.4410245 0.4529833 :EIG00066: 0.4550103 0.4725637 0.4737485 0.4925207 0.4935782 :EIG00071: 0.5148327 0.5364361 0.5460339 0.5890518 0.6946037 :EIG00076: 0.7006538 0.7016215 0.7546530 0.7675673 0.8237667 :EIG00081: 0.8288146 0.8545406 0.8798053 0.9348839 0.9351433 :EIG00086: 0.9378013 0.9411781 0.9524239 0.9732919 0.9812670 :EIG00091: 1.0281373 1.1002250 1.1003322 1.1033608 1.1059813 :EIG00096: 1.1248242 1.1341945 1.1544487 1.1552745 1.1570732 :EIG00101: 1.1604818 1.1627960 1.1628254 1.1750210 1.1785490 :EIG00106: 1.1815113 1.1895722 1.2088473 1.2091182 1.2385179 :EIG00111: 1.2612286 1.2733401 1.3136303 1.3783232 1.3783347 :EIG00116: 1.4457760 1.4472460 1.4829549 1.5012169 1.5067443 :EIG00121: 1.5104727 1.5314738 1.5431855 1.5616372 1.5619594 :EIG00126: 1.5640719 1.6012098 1.6148114 1.6347834 1.6405007 :EIG00131: 1.7245895 1.7317790 1.7613534 1.7969055 1.8699435 :EIG00136: 1.8809482 1.9245221 1.9363194 1.9380038 1.9988572 :EIG00141: 1.9990144 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387353 0.417773 2.00000000 :BAN00061: 61 0.400042 0.432468 2.00000000 :BAN00062: 62 0.414532 0.435561 2.00000000 :BAN00063: 63 0.416630 0.449455 2.00000000 :BAN00064: 64 0.417804 0.454695 2.00000000 :BAN00065: 65 0.425671 0.469983 2.00000000 :BAN00066: 66 0.427139 0.472645 2.00000000 :BAN00067: 67 0.437120 0.480073 2.00000000 :BAN00068: 68 0.437785 0.496189 1.93481327 :BAN00069: 69 0.478433 0.570368 0.06347250 :BAN00070: 70 0.483863 0.575216 0.00171423 :BAN00071: 71 0.508488 0.599334 0.00000000 :BAN00072: 72 0.514816 0.605539 0.00000000 :BAN00073: 73 0.535951 0.632492 0.00000000 :BAN00074: 74 0.546081 0.634817 0.00000000 :BAN00075: 75 0.585553 0.694604 0.00000000 Energy to separate low and high energystates: 0.10594 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2812 0.0264 2.1513 2.1557 2.1235 1.1370 1.0568 1.0301 1.0976 0.9596 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2055 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11720 0.50615 0.61105 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1183 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0426 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66153 -0.85045 1.51199 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812424 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16767 2.88586 0.42376 -0.25609 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059057 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0442 0.0408 0.0470 0.0459 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78399 -0.87773 4.37030 4.41369 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878144272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138142553 Ry :2S 001: 2S -59.078140549 Ry :2PP001: 2P* -50.879420603 Ry :2P 001: 2P -49.964278916 Ry :3S 001: 3S -5.842394714 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137766111 Ry :2S 002: 2S -59.077638239 Ry :2PP002: 2P* -50.878933193 Ry :2P 002: 2P -49.963790278 Ry :3S 002: 3S -5.841942066 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.658 389.658 0.141 0.000 :1S 003: 1S -858.597134531 Ry :2S 003: 2S -108.076649757 Ry :2PP003: 2P* -96.557158484 Ry :2P 003: 2P -93.875390008 Ry :3S 003: 3S -12.950550640 Ry :3PP003: 3P* -9.080135976 Ry :3P 003: 3P -8.710138287 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446005872 Ry :2S 004: 2S -430.952187414 Ry :2PP004: 2P* -406.070132108 Ry :2P 004: 2P -378.048902129 Ry :3S 004: 3S -90.137022961 Ry :3PP004: 3P* -79.674581688 Ry :3P 004: 3P -74.261115045 Ry :3DD004: 3D* -55.837983111 Ry :3D 004: 3D -54.682686696 Ry :4S 004: 4S -16.849382654 Ry :4PP004: 4P* -13.045877781 Ry :4P 004: 4P -11.908391427 Ry :4DD004: 4D* -5.687088376 Ry :4D 004: 4D -5.493988288 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101850 0.000000 14798.378219 14804.480069 :RTO002: 2 6.101853 0.000000 14798.377350 14804.479203 :RTO003: 3 40.495103 0.000000 34820.813577 34861.308680 :RTO004: 4 272.525097 0.000000 320142.199691 320414.724788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4025890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0681878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0662448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112528 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02922 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4408651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8097865 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555183 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0126275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0103840 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013556 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007070 :DIS : CHARGE DISTANCE ( 0.0126275 for atom 1 spin 1) 0.0052859 :BIG check (qbig,qrms,qtot) 0.421D-02 0.521D-02 0.529D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64800 DISTAN 0.264D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.664D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.275D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Bounds 0.101D+00 0.200D+00 0.472D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.747 RED 0.990 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.212D-02 :DIRP : |BROYD|= 0.322D-03 |PRATT|= 0.588D-02 ANGLE= 12.1 DEGREES :DIRB : |BROYD|= 0.382D-03 |PRATT|= 0.176D-01 ANGLE= 61.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4407148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0524109 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098018 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555293 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96103796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.596 -65.596 -0.028 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.028 0.000 -65.596 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.028000000 0.000000000 -65.596000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51413E+00 :EFG001: EFG = 0.97769 *10**21 V / m**2 V20 TOT/SRF= 0.84670 -0.02721 V22 TOT/SRF= -0.31588 -0.00132 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80473 0.00000 0.00000 -0.80473 0.00000 0.00000 0.00000 -0.17296 0.00000 0.00000 -0.17296 0.00000 0.00000 0.00000 0.97769 0.00000 0.00000 0.97769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64618 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51414E+00 :EFG002: EFG = 0.96255 *10**21 V / m**2 V20 TOT/SRF= 0.83359 -0.02739 V22 TOT/SRF= -0.33441 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81568 0.00000 0.00000 -0.81568 0.00000 0.00000 0.00000 -0.14687 0.00000 0.00000 -0.14687 0.00000 0.00000 0.00000 0.96255 0.00000 0.00000 0.96255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69484 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29508E+00 :EFG003: EFG = 0.44252 *10**21 V / m**2 V20 TOT/SRF= -0.23744 0.00120 V22 TOT/SRF= -0.30521 -0.00621 V22M TOT/SRF= 0.01188 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16812 0.01188 0.00000 -0.16836 0.00000 0.00000 0.01188 0.44229 0.00000 0.00000 0.44252 0.00000 0.00000 0.00000 -0.27417 0.00000 0.00000 -0.27417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0195 0.0000 -0.0195 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.23911 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17465E+00 :EFG004: EFG = -8.84125 *10**21 V / m**2 V20 TOT/SRF= 3.83266 0.02141 V22 TOT/SRF= -6.62846 -0.03681 V22M TOT/SRF= -0.00179 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84125 -0.00179 0.00000 -8.84125 0.00000 0.00000 -0.00179 4.41567 0.00000 0.00000 4.41567 0.00000 0.00000 0.00000 4.42557 0.00000 0.00000 4.42557 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00112 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.260 -455.260 -0.156 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755493E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445844E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168998E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168998E-04 :DEN : DENSITY INTEGRALS = -24452.67961184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35815 -0.35815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60453 -0.60453 :VZERO:v0,v0c,v0x -1.13680 -0.35815 -0.77865 v5,v5c,v5x -1.13680 -0.35815 -0.77865 :VZERY:v0,v0c,v0x -1.41454 -0.60453 -0.81000 v5,v5c,v5x -1.41454 -0.60453 -0.81000 :VZERX:v0,v0c,v0x -0.46428 0.19278 -0.65706 v5,v5c,v5x -0.46428 0.19278 -0.65706 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839469 -3.3832178 -3.3821019 -3.3814703 -3.3781782 :EIG00006: -3.3775688 -3.3762992 -3.3758165 -3.3731819 -3.3726028 :EIG00011: -3.3724064 -3.3718644 -2.0352103 -2.0351247 -2.0350188 :EIG00016: -2.0349933 -2.0349868 -2.0349010 -2.0348430 -2.0348352 :EIG00021: -2.0348305 -2.0348243 -2.0346014 -2.0345988 -2.0341114 :EIG00026: -2.0341043 -2.0340408 -2.0339040 -2.0338441 -2.0338072 :EIG00031: -2.0337262 -2.0337031 -1.4876688 -1.4781240 -0.4303866 :EIG00036: -0.4298353 -0.4248229 -0.3852812 -0.3796505 -0.3796477 :EIG00041: -0.3404308 -0.2404313 -0.2230927 -0.2031925 0.1559327 :EIG00046: 0.1723092 0.1826054 0.2749435 0.2867695 0.2881445 :EIG00051: 0.2963624 0.2997643 0.3260269 0.3392246 0.3552164 :EIG00056: 0.3554588 0.3709975 0.3717194 0.3840517 0.3884538 :EIG00061: 0.4294666 0.4321783 0.4343523 0.4410254 0.4529849 :EIG00066: 0.4550131 0.4725669 0.4737481 0.4925203 0.4935786 :EIG00071: 0.5148362 0.5364384 0.5460356 0.5890445 0.6946008 :EIG00076: 0.7006515 0.7016199 0.7546481 0.7675635 0.8237611 :EIG00081: 0.8288099 0.8545372 0.8798032 0.9348782 0.9351379 :EIG00086: 0.9377955 0.9411729 0.9524168 0.9732865 0.9812635 :EIG00091: 1.0281303 1.1002183 1.1003256 1.1033537 1.1059766 :EIG00096: 1.1248180 1.1341876 1.1544417 1.1552689 1.1570663 :EIG00101: 1.1604752 1.1627897 1.1628191 1.1750147 1.1785421 :EIG00106: 1.1815042 1.1895654 1.2088432 1.2091143 1.2385117 :EIG00111: 1.2612233 1.2733361 1.3136248 1.3783182 1.3783296 :EIG00116: 1.4457713 1.4472417 1.4829504 1.5012128 1.5067389 :EIG00121: 1.5104683 1.5314695 1.5431805 1.5616313 1.5619536 :EIG00126: 1.5640690 1.6012058 1.6148055 1.6347801 1.6404977 :EIG00131: 1.7245841 1.7317732 1.7613483 1.7969012 1.8699382 :EIG00136: 1.8809437 1.9245166 1.9363141 1.9379987 1.9988521 :EIG00141: 1.9990093 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387353 0.417773 2.00000000 :BAN00061: 61 0.400042 0.432469 2.00000000 :BAN00062: 62 0.414533 0.435560 2.00000000 :BAN00063: 63 0.416632 0.449458 2.00000000 :BAN00064: 64 0.417806 0.454698 2.00000000 :BAN00065: 65 0.425672 0.469986 2.00000000 :BAN00066: 66 0.427140 0.472648 2.00000000 :BAN00067: 67 0.437121 0.480074 2.00000000 :BAN00068: 68 0.437785 0.496189 1.93481686 :BAN00069: 69 0.478432 0.570365 0.06346900 :BAN00070: 70 0.483863 0.575213 0.00171414 :BAN00071: 71 0.508487 0.599332 0.00000000 :BAN00072: 72 0.514819 0.605536 0.00000000 :BAN00073: 73 0.535953 0.632491 0.00000000 :BAN00074: 74 0.546084 0.634816 0.00000000 :BAN00075: 75 0.585552 0.694601 0.00000000 Energy to separate low and high energystates: 0.10593 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.142144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2811 0.0264 2.1513 2.1557 2.1235 1.1370 1.0568 1.0301 1.0976 0.9596 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2054 0.4258 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11627 0.50537 0.61090 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1182 0.0264 2.1551 2.1502 2.1209 1.4468 1.2912 1.5257 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0425 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66170 -0.85014 1.51184 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5289 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3862 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4146 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16774 2.88577 0.42382 -0.25609 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059070 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0443 0.0408 0.0470 0.0459 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1991 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78392 -0.87771 4.37029 4.41363 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.878133782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138138550 Ry :2S 001: 2S -59.078136044 Ry :2PP001: 2P* -50.879416180 Ry :2P 001: 2P -49.964274488 Ry :3S 001: 3S -5.842390861 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137764850 Ry :2S 002: 2S -59.077635293 Ry :2PP002: 2P* -50.878930499 Ry :2P 002: 2P -49.963787563 Ry :3S 002: 3S -5.841938635 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.661 389.661 0.134 0.000 :1S 003: 1S -858.597128303 Ry :2S 003: 2S -108.076644884 Ry :2PP003: 2P* -96.557153378 Ry :2P 003: 2P -93.875384932 Ry :3S 003: 3S -12.950548406 Ry :3PP003: 3P* -9.080133787 Ry :3P 003: 3P -8.710136159 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446012849 Ry :2S 004: 2S -430.952194082 Ry :2PP004: 2P* -406.070138839 Ry :2P 004: 2P -378.048908838 Ry :3S 004: 3S -90.137029129 Ry :3PP004: 3P* -79.674587881 Ry :3P 004: 3P -74.261121216 Ry :3DD004: 3D* -55.837989346 Ry :3D 004: 3D -54.682692923 Ry :4S 004: 4S -16.849388543 Ry :4PP004: 4P* -13.045883670 Ry :4P 004: 4P -11.908397311 Ry :4DD004: 4D* -5.687094269 Ry :4D 004: 4D -5.493994182 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101836 0.000000 14798.378192 14804.480027 :RTO002: 2 6.101836 0.000000 14798.377355 14804.479192 :RTO003: 3 40.495022 0.000000 34820.813481 34861.308502 :RTO004: 4 272.525181 0.000000 320142.199753 320414.724934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4027496 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0681304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0661940 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112600 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0563913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02922 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4407148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0524109 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098018 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555293 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0103327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013501 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007073 :DIS : CHARGE DISTANCE ( 0.0125701 for atom 1 spin 1) 0.0052620 :BIG check (qbig,qrms,qtot) 0.419D-02 0.519D-02 0.526D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64749 DISTAN 0.263D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.660D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.275D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Bounds 0.101D+00 0.200D+00 0.260D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.754 RED 0.995 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.384D-02 :DIRP : |BROYD|= 0.836D-03 |PRATT|= 0.589D-02 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.176D-01 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4402474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0524624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96101317 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.599 -65.599 -0.022 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.022 0.000 -65.599 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.022000000 0.000000000 -65.599000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51412E+00 :EFG001: EFG = 0.97813 *10**21 V / m**2 V20 TOT/SRF= 0.84708 -0.02721 V22 TOT/SRF= -0.31717 -0.00133 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80624 0.00000 0.00000 -0.80624 0.00000 0.00000 0.00000 -0.17189 0.00000 0.00000 -0.17189 0.00000 0.00000 0.00000 0.97813 0.00000 0.00000 0.97813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64853 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51413E+00 :EFG002: EFG = 0.96317 *10**21 V / m**2 V20 TOT/SRF= 0.83413 -0.02738 V22 TOT/SRF= -0.33402 -0.00135 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81561 0.00000 0.00000 -0.81561 0.00000 0.00000 0.00000 -0.14757 0.00000 0.00000 -0.14757 0.00000 0.00000 0.00000 0.96317 0.00000 0.00000 0.96317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.69359 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29507E+00 :EFG003: EFG = 0.44275 *10**21 V / m**2 V20 TOT/SRF= -0.23724 0.00120 V22 TOT/SRF= -0.30554 -0.00621 V22M TOT/SRF= 0.01194 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16858 0.01194 0.00000 -0.16881 0.00000 0.00000 0.01194 0.44251 0.00000 0.00000 0.44275 0.00000 0.00000 0.00000 -0.27394 0.00000 0.00000 -0.27394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0195 0.0000 -0.0195 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.23745 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17462E+00 :EFG004: EFG = -8.84298 *10**21 V / m**2 V20 TOT/SRF= 3.83376 0.02141 V22 TOT/SRF= -6.62956 -0.03681 V22M TOT/SRF= -0.00055 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84298 -0.00055 0.00000 -8.84298 0.00000 0.00000 -0.00055 4.41613 0.00000 0.00000 4.41613 0.00000 0.00000 0.00000 4.42685 0.00000 0.00000 4.42685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.243 -455.243 -0.130 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2755631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445628E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445628E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168306E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168306E-04 :DEN : DENSITY INTEGRALS = -24452.67979673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35811 -0.35811 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60452 -0.60452 :VZERO:v0,v0c,v0x -1.13675 -0.35811 -0.77864 v5,v5c,v5x -1.13675 -0.35811 -0.77864 :VZERY:v0,v0c,v0x -1.41451 -0.60452 -0.80999 v5,v5c,v5x -1.41451 -0.60452 -0.80999 :VZERX:v0,v0c,v0x -0.46428 0.19278 -0.65706 v5,v5c,v5x -0.46428 0.19278 -0.65706 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3839347 -3.3832044 -3.3820864 -3.3814548 -3.3781660 :EIG00006: -3.3775552 -3.3762839 -3.3758013 -3.3731696 -3.3725905 :EIG00011: -3.3723949 -3.3718529 -2.0352054 -2.0351199 -2.0350139 :EIG00016: -2.0349884 -2.0349819 -2.0348963 -2.0348382 -2.0348304 :EIG00021: -2.0348256 -2.0348194 -2.0345967 -2.0345940 -2.0341066 :EIG00026: -2.0340996 -2.0340360 -2.0338992 -2.0338393 -2.0338024 :EIG00031: -2.0337214 -2.0336983 -1.4876869 -1.4781420 -0.4304061 :EIG00036: -0.4298546 -0.4248408 -0.3853001 -0.3796697 -0.3796667 :EIG00041: -0.3404384 -0.2404387 -0.2230993 -0.2032005 0.1559259 :EIG00046: 0.1722997 0.1826007 0.2749434 0.2867703 0.2881468 :EIG00051: 0.2963506 0.2997562 0.3260352 0.3392224 0.3552137 :EIG00056: 0.3554564 0.3709992 0.3717242 0.3840577 0.3884568 :EIG00061: 0.4294674 0.4321694 0.4343581 0.4410301 0.4529933 :EIG00066: 0.4550240 0.4725785 0.4737489 0.4925218 0.4935817 :EIG00071: 0.5148487 0.5364474 0.5460439 0.5890236 0.6945935 :EIG00076: 0.7006472 0.7016166 0.7546348 0.7675537 0.8237456 :EIG00081: 0.8287973 0.8545288 0.8797983 0.9348625 0.9351222 :EIG00086: 0.9377792 0.9411581 0.9523964 0.9732716 0.9812550 :EIG00091: 1.0281105 1.1002003 1.1003076 1.1033332 1.1059644 :EIG00096: 1.1248014 1.1341692 1.1544232 1.1552543 1.1570478 :EIG00101: 1.1604575 1.1627730 1.1628024 1.1749969 1.1785237 :EIG00106: 1.1814856 1.1895476 1.2088324 1.2091037 1.2384953 :EIG00111: 1.2612086 1.2733257 1.3136095 1.3783047 1.3783160 :EIG00116: 1.4457588 1.4472306 1.4829380 1.5012019 1.5067241 :EIG00121: 1.5104563 1.5314587 1.5431672 1.5616156 1.5619380 :EIG00126: 1.5640622 1.6011954 1.6147897 1.6347721 1.6404894 :EIG00131: 1.7245693 1.7317578 1.7613350 1.7968892 1.8699239 :EIG00136: 1.8809309 1.9245022 1.9362995 1.9379844 1.9988384 :EIG00141: 1.9989956 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387355 0.417776 2.00000000 :BAN00061: 61 0.400045 0.432475 2.00000000 :BAN00062: 62 0.414539 0.435560 2.00000000 :BAN00063: 63 0.416640 0.449467 2.00000000 :BAN00064: 64 0.417815 0.454709 2.00000000 :BAN00065: 65 0.425679 0.469996 2.00000000 :BAN00066: 66 0.427146 0.472660 2.00000000 :BAN00067: 67 0.437126 0.480082 2.00000000 :BAN00068: 68 0.437789 0.496191 1.93482535 :BAN00069: 69 0.478434 0.570358 0.06345982 :BAN00070: 70 0.483864 0.575205 0.00171483 :BAN00071: 71 0.508487 0.599326 0.00000000 :BAN00072: 72 0.514832 0.605530 0.00000000 :BAN00073: 73 0.535961 0.632489 0.00000000 :BAN00074: 74 0.546093 0.634814 0.00000000 :BAN00075: 75 0.585553 0.694594 0.00000000 Energy to separate low and high energystates: 0.10593 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.141901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3972 6.4305 5.2809 0.0264 2.1513 2.1557 2.1235 1.1370 1.0568 1.0300 1.0975 0.9596 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3393 0.0757 -0.2816 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3093 0.2530 0.3685 0.2887 5.2051 0.4258 0.0202 0.3302 VXX VYY VZZ UP TO R :VZZ001: -1.11488 0.50398 0.61090 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.970230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4262 7.1181 0.0264 2.1551 2.1502 2.1209 1.4467 1.2912 1.5256 1.4069 1.4477 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3388 0.0757 -0.2817 0.0062 -0.4992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2553 0.3642 0.2899 7.0424 0.3993 0.0201 0.3284 VXX VYY VZZ UP TO R :VZZ002: -0.66220 -0.84970 1.51190 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812456 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587710.0171 0.0103 0.5290 0.5281 0.5307 2.0047 2.0042 2.0025 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2589 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2857 1.5702 0.2903 0.0574 0.3938 0.0099 0.4147 QXX QXY QYY QZZ UP TO R :VZZ003: -0.16795 2.88558 0.42403 -0.25608 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059109 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2044 0.0241 1.6554 1.6433 1.6432 0.0443 0.0408 0.0470 0.0459 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7516 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2810 0.1903 0.2855 0.1992 0.3438 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78361 -0.87771 4.37024 4.41337 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.877916129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138129107 Ry :2S 001: 2S -59.078120697 Ry :2PP001: 2P* -50.879401617 Ry :2P 001: 2P -49.964259859 Ry :3S 001: 3S -5.842375913 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137759364 Ry :2S 002: 2S -59.077623564 Ry :2PP002: 2P* -50.878919643 Ry :2P 002: 2P -49.963776635 Ry :3S 002: 3S -5.841925401 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.653 389.653 0.122 0.000 :1S 003: 1S -858.597117396 Ry :2S 003: 2S -108.076636066 Ry :2PP003: 2P* -96.557144241 Ry :2P 003: 2P -93.875375836 Ry :3S 003: 3S -12.950542653 Ry :3PP003: 3P* -9.080128148 Ry :3P 003: 3P -8.710130615 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446021681 Ry :2S 004: 2S -430.952203835 Ry :2PP004: 2P* -406.070148388 Ry :2P 004: 2P -378.048918456 Ry :3S 004: 3S -90.137040602 Ry :3PP004: 3P* -79.674599269 Ry :3P 004: 3P -74.261132689 Ry :3DD004: 3D* -55.838000592 Ry :3D 004: 3D -54.682704198 Ry :4S 004: 4S -16.849402028 Ry :4PP004: 4P* -13.045897245 Ry :4P 004: 4P -11.908411005 Ry :4DD004: 4D* -5.687108259 Ry :4D 004: 4D -5.494008216 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.101794 0.000000 14798.378174 14804.479969 :RTO002: 2 6.101785 0.000000 14798.377381 14804.479166 :RTO003: 3 40.494768 0.000000 34820.813344 34861.308112 :RTO004: 4 272.525382 0.000000 320142.199438 320414.724820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4032687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0679436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0660341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8112836 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0564305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02922 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4402474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0524624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0555621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0123809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0101702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013312 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007129 :DIS : CHARGE DISTANCE ( 0.0123809 for atom 1 spin 1) 0.0051853 :BIG check (qbig,qrms,qtot) 0.413D-02 0.511D-02 0.519D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64614 DISTAN 0.259D-01 % :CHARG: CLM CHARGE TOTAL 4.25535 DISTAN 0.650D-01 % :REDuction and DMIX in Broyd: 1.0897 0.2000 :INFO : Dynamic rescale 0.279D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Bounds 0.103D+00 0.200D+00 0.132D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.788 RED 0.985 PRED 0.004 NEXT 0.076 :INFO : DMIXM and Projections 0.103D+00 0.758D-01 :DIRP : |BROYD|= 0.530D-01 |PRATT|= 0.597D-02 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.660D-01 |PRATT|= 0.177D-01 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4097755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0555770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129267 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96093335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.590 -65.590 -0.008 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.008 0.000 -65.590 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.008000000 0.000000000 -65.590000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51329E+00 :EFG001: EFG = 0.99591 *10**21 V / m**2 V20 TOT/SRF= 0.86248 -0.02709 V22 TOT/SRF= -0.38728 -0.00153 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.88524 0.00000 0.00000 -0.88524 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 0.00000 0.00000 0.00000 0.99591 0.00000 0.00000 0.99591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.77775 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51345E+00 :EFG002: EFG = 0.96742 *10**21 V / m**2 V20 TOT/SRF= 0.83781 -0.02710 V22 TOT/SRF= -0.29463 -0.00120 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77834 0.00000 0.00000 -0.77834 0.00000 0.00000 0.00000 -0.18907 0.00000 0.00000 -0.18907 0.00000 0.00000 0.00000 0.96742 0.00000 0.00000 0.96742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60911 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29416E+00 :EFG003: EFG = 0.46196 *10**21 V / m**2 V20 TOT/SRF= -0.22103 0.00125 V22 TOT/SRF= -0.33400 -0.00624 V22M TOT/SRF= 0.01539 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20638 0.01539 0.00000 -0.20674 0.00000 0.00000 0.01539 0.46161 0.00000 0.00000 0.46196 0.00000 0.00000 0.00000 -0.25523 0.00000 0.00000 -0.25523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0230 0.0000 -0.0230 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.10496 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17322E+00 :EFG004: EFG = -8.90507 *10**21 V / m**2 V20 TOT/SRF= 3.87734 0.02135 V22 TOT/SRF= -6.66621 -0.03667 V22M TOT/SRF= 0.06012 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.90480 0.06012 0.00000 -8.90507 0.00000 0.00000 0.06012 4.42763 0.00000 0.00000 4.42790 0.00000 0.00000 0.00000 4.47717 0.00000 0.00000 4.47717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0045 0.0000 -0.0045 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.00553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.004 -458.001 1.736 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2734570E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2734570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2761951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2761951E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3430452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3430452E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131941E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2131941E-04 :DEN : DENSITY INTEGRALS = -24452.67892028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35601 -0.35601 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60343 -0.60343 :VZERO:v0,v0c,v0x -1.13395 -0.35601 -0.77794 v5,v5c,v5x -1.13395 -0.35601 -0.77794 :VZERY:v0,v0c,v0x -1.41280 -0.60343 -0.80938 v5,v5c,v5x -1.41280 -0.60343 -0.80938 :VZERX:v0,v0c,v0x -0.46391 0.19277 -0.65668 v5,v5c,v5x -0.46391 0.19277 -0.65668 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832452 -3.3824617 -3.3812702 -3.3806375 -3.3774748 :EIG00006: -3.3768021 -3.3754764 -3.3749934 -3.3724456 -3.3718646 :EIG00011: -3.3717081 -3.3711665 -2.0350577 -2.0349728 -2.0348661 :EIG00016: -2.0348405 -2.0348341 -2.0347582 -2.0346939 -2.0346892 :EIG00021: -2.0346782 -2.0346721 -2.0344583 -2.0344557 -2.0339694 :EIG00026: -2.0339611 -2.0338950 -2.0337587 -2.0336966 -2.0336560 :EIG00031: -2.0335759 -2.0335549 -1.4887108 -1.4791610 -0.4315237 :EIG00036: -0.4309642 -0.4259102 -0.3864143 -0.3807655 -0.3807530 :EIG00041: -0.3410303 -0.2410070 -0.2236250 -0.2037872 0.1553992 :EIG00046: 0.1716487 0.1821830 0.2748220 0.2867430 0.2881801 :EIG00051: 0.2955702 0.2991654 0.3264073 0.3389781 0.3549426 :EIG00056: 0.3552012 0.3709985 0.3719505 0.3843349 0.3885723 :EIG00061: 0.4294722 0.4315315 0.4346528 0.4412170 0.4534647 :EIG00066: 0.4555999 0.4731701 0.4737055 0.4925548 0.4936875 :EIG00071: 0.5154878 0.5368866 0.5464682 0.5877678 0.6940689 :EIG00076: 0.7003332 0.7013449 0.7537419 0.7669114 0.8227886 :EIG00081: 0.8279937 0.8539517 0.8793985 0.9338790 0.9341389 :EIG00086: 0.9367686 0.9402355 0.9512038 0.9723344 0.9806634 :EIG00091: 1.0269437 1.0991700 1.0992766 1.1021503 1.1051596 :EIG00096: 1.1238450 1.1331178 1.1533873 1.1543976 1.1560081 :EIG00101: 1.1594472 1.1618045 1.1618321 1.1739270 1.1774905 :EIG00106: 1.1804469 1.1885416 1.2081044 1.2083771 1.2375325 :EIG00111: 1.2602769 1.2726235 1.3126540 1.3774546 1.3774603 :EIG00116: 1.4449465 1.4464670 1.4821041 1.5004664 1.5057795 :EIG00121: 1.5096379 1.5307304 1.5422962 1.5606595 1.5609866 :EIG00126: 1.5635362 1.6004711 1.6138196 1.6341795 1.6398396 :EIG00131: 1.7236098 1.7307926 1.7604660 1.7960575 1.8689748 :EIG00136: 1.8800669 1.9235860 1.9353365 1.9370553 1.9979298 :EIG00141: 1.9980854 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387632 0.417912 2.00000000 :BAN00061: 61 0.400195 0.432817 2.00000000 :BAN00062: 62 0.414784 0.435519 2.00000000 :BAN00063: 63 0.417044 0.449967 2.00000000 :BAN00064: 64 0.418265 0.455283 2.00000000 :BAN00065: 65 0.425998 0.470000 2.00000000 :BAN00066: 66 0.427461 0.473257 2.00000000 :BAN00067: 67 0.437398 0.480460 2.00000000 :BAN00068: 68 0.437996 0.496212 1.93506645 :BAN00069: 69 0.478433 0.569888 0.06314265 :BAN00070: 70 0.483884 0.574717 0.00179090 :BAN00071: 71 0.508448 0.598950 0.00000000 :BAN00072: 72 0.515471 0.605118 0.00000000 :BAN00073: 73 0.536379 0.632316 0.00000000 :BAN00074: 74 0.546535 0.634647 0.00000000 :BAN00075: 75 0.585549 0.694069 0.00000000 Energy to separate low and high energystates: 0.10540 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48462 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.127039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2657 0.0264 2.1514 2.1558 2.1237 1.1341 1.0547 1.0266 1.0932 0.9571 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0620 -3.3385 0.0756 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2527 0.3689 0.2885 5.1902 0.4261 0.0202 0.3301 VXX VYY VZZ UP TO R :VZZ001: -1.04626 0.42027 0.62599 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.964143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.1118 0.0264 2.1552 2.1503 2.1210 1.4451 1.2898 1.5250 1.4057 1.4462 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0619 -3.3382 0.0755 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2550 0.3646 0.2897 7.0363 0.3996 0.0202 0.3283 VXX VYY VZZ UP TO R :VZZ002: -0.71437 -0.82528 1.53964 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814034 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589310.0173 0.0103 0.5295 0.5286 0.5312 2.0047 2.0042 2.0025 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2594 0.0175 -0.3874 9.9596 -2.0342 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2854 1.5719 0.2901 0.0576 0.3941 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17683 2.87719 0.43400 -0.25717 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061232 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9421 0.2062 0.0242 1.6555 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7514 -0.3986 0.0053 -0.2760 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2808 0.1906 0.2853 0.2009 0.3440 0.0233 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76475 -0.87821 4.36621 4.39854 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.876711449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137312959 Ry :2S 001: 2S -59.077092221 Ry :2PP001: 2P* -50.878400368 Ry :2P 001: 2P -49.963256438 Ry :3S 001: 3S -5.841510869 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137368835 Ry :2S 002: 2S -59.076949177 Ry :2PP002: 2P* -50.878285427 Ry :2P 002: 2P -49.963139088 Ry :3S 002: 3S -5.841206705 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.389 391.388 -0.835 0.000 :1S 003: 1S -858.596610147 Ry :2S 003: 2S -108.076270840 Ry :2PP003: 2P* -96.556757900 Ry :2P 003: 2P -93.874992221 Ry :3S 003: 3S -12.950345170 Ry :3PP003: 3P* -9.079936907 Ry :3P 003: 3P -8.709944415 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446527674 Ry :2S 004: 2S -430.952728370 Ry :2PP004: 2P* -406.070667870 Ry :2P 004: 2P -378.049439599 Ry :3S 004: 3S -90.137623970 Ry :3PP004: 3P* -79.675179601 Ry :3P 004: 3P -74.261716533 Ry :3DD004: 3D* -55.838575113 Ry :3D 004: 3D -54.683279884 Ry :4S 004: 4S -16.850099505 Ry :4PP004: 4P* -13.046601319 Ry :4P 004: 4P -11.909123246 Ry :4DD004: 4D* -5.687841595 Ry :4D 004: 4D -5.494744646 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099793 0.000000 14798.372969 14804.472762 :RTO002: 2 6.099021 0.000000 14798.377046 14804.476067 :RTO003: 3 40.480713 0.000000 34820.805414 34861.286128 :RTO004: 4 272.530845 0.000000 320142.184734 320414.715579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4344201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0567767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8128340 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0585283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02911 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4097755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0555770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129267 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0578012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006741 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006815 :DIS : CHARGE DISTANCE ( 0.0006815 for atom 4 spin 1) 0.0005270 :BIG check (qbig,qrms,qtot) 0.227D-03 0.388D-03 0.527D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56732 DISTAN 0.281D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.440D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.270D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Bounds 0.200D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 2.701 RED 0.073 PRED 0.076 NEXT 0.876 :INFO : DMIXM and Projections 0.114D+00 0.876D+00 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.693D-03 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.265D-02 |PRATT|= 0.143D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4084050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0557314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0560557 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130223 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95611925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.619 -66.613 0.901 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.901 0.000 -66.613 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.901000000 0.000000000 -66.613000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51319E+00 :EFG001: EFG = 0.99528 *10**21 V / m**2 V20 TOT/SRF= 0.86194 -0.02715 V22 TOT/SRF= -0.38479 -0.00152 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.88243 0.00000 0.00000 -0.88243 0.00000 0.00000 0.00000 -0.11285 0.00000 0.00000 -0.11285 0.00000 0.00000 0.00000 0.99528 0.00000 0.00000 0.99528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.77324 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51336E+00 :EFG002: EFG = 0.96375 *10**21 V / m**2 V20 TOT/SRF= 0.83463 -0.02717 V22 TOT/SRF= -0.29248 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77435 0.00000 0.00000 -0.77435 0.00000 0.00000 0.00000 -0.18940 0.00000 0.00000 -0.18940 0.00000 0.00000 0.00000 0.96375 0.00000 0.00000 0.96375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60696 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29408E+00 :EFG003: EFG = 0.46224 *10**21 V / m**2 V20 TOT/SRF= -0.21981 0.00125 V22 TOT/SRF= -0.33500 -0.00624 V22M TOT/SRF= 0.01488 -0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20809 0.01488 0.00000 -0.20842 0.00000 0.00000 0.01488 0.46191 0.00000 0.00000 0.46224 0.00000 0.00000 0.00000 -0.25382 0.00000 0.00000 -0.25382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0222 0.0000 -0.0222 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.3 :ETA003: ASYMM. ETA = 0.09820 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17322E+00 :EFG004: EFG = -8.89468 *10**21 V / m**2 V20 TOT/SRF= 3.87274 0.02134 V22 TOT/SRF= -6.65851 -0.03663 V22M TOT/SRF= 0.05701 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.89444 0.05701 0.00000 -8.89468 0.00000 0.00000 0.05701 4.42258 0.00000 0.00000 4.42282 0.00000 0.00000 0.00000 4.47186 0.00000 0.00000 4.47186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0043 0.0000 -0.0043 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.2 :ETA004: ASYMM. ETA = 0.00551 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.119 -459.116 1.674 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2734992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2734992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2761472E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2761472E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429603E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2132296E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2132296E-04 :DEN : DENSITY INTEGRALS = -24452.66779558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35600 -0.35600 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60338 -0.60338 :VZERO:v0,v0c,v0x -1.13391 -0.35600 -0.77791 v5,v5c,v5x -1.13391 -0.35600 -0.77791 :VZERY:v0,v0c,v0x -1.41273 -0.60338 -0.80935 v5,v5c,v5x -1.41273 -0.60338 -0.80935 :VZERX:v0,v0c,v0x -0.46390 0.19277 -0.65667 v5,v5c,v5x -0.46390 0.19277 -0.65667 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832763 -3.3824822 -3.3813041 -3.3806714 -3.3775065 :EIG00006: -3.3768215 -3.3755101 -3.3750270 -3.3724747 -3.3718942 :EIG00011: -3.3717213 -3.3711793 -2.0351505 -2.0350659 -2.0349589 :EIG00016: -2.0349333 -2.0349269 -2.0348513 -2.0347869 -2.0347824 :EIG00021: -2.0347714 -2.0347652 -2.0345514 -2.0345487 -2.0340626 :EIG00026: -2.0340542 -2.0339880 -2.0338517 -2.0337899 -2.0337490 :EIG00031: -2.0336691 -2.0336482 -1.4886818 -1.4791314 -0.4315030 :EIG00036: -0.4309415 -0.4259099 -0.3864018 -0.3807416 -0.3807271 :EIG00041: -0.3411044 -0.2410767 -0.2236992 -0.2038478 0.1553344 :EIG00046: 0.1715987 0.1821148 0.2747674 0.2866946 0.2881277 :EIG00051: 0.2955240 0.2991099 0.3263557 0.3389225 0.3548830 :EIG00056: 0.3551413 0.3709468 0.3719116 0.3842929 0.3885288 :EIG00061: 0.4294412 0.4314698 0.4346177 0.4411754 0.4534340 :EIG00066: 0.4555639 0.4731306 0.4736615 0.4925136 0.4936440 :EIG00071: 0.5154485 0.5368467 0.5464304 0.5877604 0.6940172 :EIG00076: 0.7002932 0.7013020 0.7536882 0.7668786 0.8227688 :EIG00081: 0.8279656 0.8539069 0.8793415 0.9338548 0.9341124 :EIG00086: 0.9367456 0.9402105 0.9512116 0.9723091 0.9806143 :EIG00091: 1.0269459 1.0991893 1.0992950 1.1021675 1.1051151 :EIG00096: 1.1238599 1.1331401 1.1534194 1.1544033 1.1560386 :EIG00101: 1.1594661 1.1618167 1.1618440 1.1739216 1.1775211 :EIG00106: 1.1804836 1.1885690 1.2080540 1.2083250 1.2375383 :EIG00111: 1.2602410 1.2725764 1.3126274 1.3774270 1.3774323 :EIG00116: 1.4449081 1.4464137 1.4820501 1.5004118 1.5057430 :EIG00121: 1.5095790 1.5306823 1.5422497 1.5606415 1.5609675 :EIG00126: 1.5634747 1.6004145 1.6138018 1.6341151 1.6397612 :EIG00131: 1.7235687 1.7307634 1.7604239 1.7959945 1.8689206 :EIG00136: 1.8800092 1.9235525 1.9352821 1.9370129 1.9978796 :EIG00141: 1.9980342 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387590 0.417877 2.00000000 :BAN00061: 61 0.400157 0.432781 2.00000000 :BAN00062: 62 0.414751 0.435484 2.00000000 :BAN00063: 63 0.417004 0.449929 2.00000000 :BAN00064: 64 0.418224 0.455247 2.00000000 :BAN00065: 65 0.425961 0.469957 2.00000000 :BAN00066: 66 0.427425 0.473216 2.00000000 :BAN00067: 67 0.437364 0.480419 2.00000000 :BAN00068: 68 0.437960 0.496171 1.93503067 :BAN00069: 69 0.478390 0.569858 0.06316608 :BAN00070: 70 0.483844 0.574688 0.00180325 :BAN00071: 71 0.508406 0.598918 0.00000000 :BAN00072: 72 0.515432 0.605086 0.00000000 :BAN00073: 73 0.536344 0.632272 0.00000000 :BAN00074: 74 0.546493 0.634603 0.00000000 :BAN00075: 75 0.585509 0.694017 0.00000000 Energy to separate low and high energystates: 0.10533 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48459 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.127236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2659 0.0264 2.1514 2.1558 2.1237 1.1341 1.0547 1.0267 1.0932 0.9571 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2987 6.0620 -3.3385 0.0756 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3689 0.2885 5.1903 0.4260 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -1.04848 0.42117 0.62731 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.963840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1115 0.0264 2.1552 2.1503 2.1210 1.4450 1.2897 1.5250 1.4056 1.4461 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3382 0.0755 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3646 0.2896 7.0360 0.3996 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.71604 -0.82580 1.54184 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589410.0173 0.0103 0.5296 0.5286 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2595 0.0175 -0.3874 9.9596 -2.0343 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2854 1.5719 0.2900 0.0576 0.3941 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17749 2.87683 0.43416 -0.25667 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061121 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2062 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7514 -0.3986 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2807 0.1907 0.2852 0.2009 0.3439 0.0233 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76360 -0.87819 4.36564 4.39797 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883635963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137343129 Ry :2S 001: 2S -59.077116281 Ry :2PP001: 2P* -50.878424880 Ry :2P 001: 2P -49.963280911 Ry :3S 001: 3S -5.841545351 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137343368 Ry :2S 002: 2S -59.076936806 Ry :2PP002: 2P* -50.878270820 Ry :2P 002: 2P -49.963124673 Ry :3S 002: 3S -5.841221355 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.002 392.001 -0.787 0.000 :1S 003: 1S -858.596744252 Ry :2S 003: 2S -108.076397661 Ry :2PP003: 2P* -96.556886364 Ry :2P 003: 2P -93.875120465 Ry :3S 003: 3S -12.950440160 Ry :3PP003: 3P* -9.080031568 Ry :3P 003: 3P -8.710038400 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446483516 Ry :2S 004: 2S -430.952681809 Ry :2PP004: 2P* -406.070621742 Ry :2P 004: 2P -378.049393322 Ry :3S 004: 3S -90.137575165 Ry :3PP004: 3P* -79.675130907 Ry :3P 004: 3P -74.261667749 Ry :3DD004: 3D* -55.838526523 Ry :3D 004: 3D -54.683231261 Ry :4S 004: 4S -16.850050377 Ry :4PP004: 4P* -13.046552404 Ry :4P 004: 4P -11.909074523 Ry :4DD004: 4D* -5.687793745 Ry :4D 004: 4D -5.494696904 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100014 0.000000 14798.372698 14804.472712 :RTO002: 2 6.099150 0.000000 14798.376311 14804.475460 :RTO003: 3 40.481347 0.000000 34820.806393 34861.287740 :RTO004: 4 272.527627 0.000000 320142.184876 320414.712502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4345136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564328 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8129307 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0584217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02898 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4084050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0557314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0560557 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130223 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0579658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004756 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002653 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004820 :DIS : CHARGE DISTANCE ( 0.0005880 for atom 1 spin 1) 0.0004152 :BIG check (qbig,qrms,qtot) 0.196D-03 0.307D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56444 DISTAN 0.255D-02 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.349D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.259D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Bounds 0.139D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 2.593 RED 0.820 PRED 0.876 NEXT 0.949 :INFO : DMIXM and Projections 0.105D+00 0.949D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.557D-03 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.107D-02 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4074750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0558791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130745 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95608151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.121 -67.115 0.887 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.887 0.000 -67.115 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.887000000 0.000000000 -67.115000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51313E+00 :EFG001: EFG = 0.99435 *10**21 V / m**2 V20 TOT/SRF= 0.86113 -0.02721 V22 TOT/SRF= -0.38125 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87842 0.00000 0.00000 -0.87842 0.00000 0.00000 0.00000 -0.11593 0.00000 0.00000 -0.11593 0.00000 0.00000 0.00000 0.99435 0.00000 0.00000 0.99435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.76683 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51329E+00 :EFG002: EFG = 0.96008 *10**21 V / m**2 V20 TOT/SRF= 0.83145 -0.02722 V22 TOT/SRF= -0.29096 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77100 0.00000 0.00000 -0.77100 0.00000 0.00000 0.00000 -0.18908 0.00000 0.00000 -0.18908 0.00000 0.00000 0.00000 0.96008 0.00000 0.00000 0.96008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60612 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29402E+00 :EFG003: EFG = 0.46221 *10**21 V / m**2 V20 TOT/SRF= -0.21880 0.00125 V22 TOT/SRF= -0.33558 -0.00624 V22M TOT/SRF= 0.01423 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20926 0.01423 0.00000 -0.20956 0.00000 0.00000 0.01423 0.46190 0.00000 0.00000 0.46221 0.00000 0.00000 0.00000 -0.25264 0.00000 0.00000 -0.25264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0212 0.0000 -0.0212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.2 :ETA003: ASYMM. ETA = 0.09321 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17323E+00 :EFG004: EFG = -8.88231 *10**21 V / m**2 V20 TOT/SRF= 3.86696 0.02134 V22 TOT/SRF= -6.64951 -0.03661 V22M TOT/SRF= 0.05255 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.88210 0.05255 0.00000 -8.88231 0.00000 0.00000 0.05255 4.41692 0.00000 0.00000 4.41713 0.00000 0.00000 0.00000 4.46518 0.00000 0.00000 4.46518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0040 0.0000 -0.0040 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.2 :ETA004: ASYMM. ETA = 0.00541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.746 -459.744 1.396 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2735838E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2735838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2760852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2760852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3429026E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2133401E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2133401E-04 :DEN : DENSITY INTEGRALS = -24452.65771026 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35601 -0.35601 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60336 -0.60336 :VZERO:v0,v0c,v0x -1.13389 -0.35601 -0.77789 v5,v5c,v5x -1.13389 -0.35601 -0.77789 :VZERY:v0,v0c,v0x -1.41269 -0.60336 -0.80934 v5,v5c,v5x -1.41269 -0.60336 -0.80934 :VZERX:v0,v0c,v0x -0.46389 0.19278 -0.65667 v5,v5c,v5x -0.46389 0.19278 -0.65667 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832664 -3.3825219 -3.3813284 -3.3806956 -3.3774919 :EIG00006: -3.3768654 -3.3755337 -3.3750506 -3.3724629 -3.3718809 :EIG00011: -3.3717553 -3.3712146 -2.0352335 -2.0351492 -2.0350418 :EIG00016: -2.0350163 -2.0350098 -2.0349343 -2.0348700 -2.0348657 :EIG00021: -2.0348547 -2.0348486 -2.0346344 -2.0346318 -2.0341458 :EIG00026: -2.0341374 -2.0340710 -2.0339348 -2.0338733 -2.0338323 :EIG00031: -2.0337524 -2.0337316 -1.4886576 -1.4791069 -0.4314846 :EIG00036: -0.4309213 -0.4259059 -0.3863882 -0.3807208 -0.3807046 :EIG00041: -0.3411597 -0.2411302 -0.2237558 -0.2038938 0.1552890 :EIG00046: 0.1715628 0.1820663 0.2747290 0.2866623 0.2880904 :EIG00051: 0.2954904 0.2990703 0.3263198 0.3388828 0.3548408 :EIG00056: 0.3550983 0.3709122 0.3718868 0.3842647 0.3885016 :EIG00061: 0.4294217 0.4314237 0.4345957 0.4411477 0.4534168 :EIG00066: 0.4555395 0.4731038 0.4736317 0.4924871 0.4936145 :EIG00071: 0.5154215 0.5368191 0.5464050 0.5877590 0.6939790 :EIG00076: 0.7002651 0.7012704 0.7536510 0.7668582 0.8227582 :EIG00081: 0.8279486 0.8538773 0.8793030 0.9338413 0.9340965 :EIG00086: 0.9367313 0.9401943 0.9512211 0.9722932 0.9805819 :EIG00091: 1.0269501 1.0992054 1.0993103 1.1021844 1.1050863 :EIG00096: 1.1238725 1.1331581 1.1534442 1.1544093 1.1560623 :EIG00101: 1.1594812 1.1618276 1.1618545 1.1739212 1.1775449 :EIG00106: 1.1805119 1.1885904 1.2080186 1.2082877 1.2375438 :EIG00111: 1.2602158 1.2725423 1.3126099 1.3774087 1.3774138 :EIG00116: 1.4448799 1.4463767 1.4820122 1.5003735 1.5057187 :EIG00121: 1.5095378 1.5306486 1.5422171 1.5606312 1.5609560 :EIG00126: 1.5634320 1.6003745 1.6137907 1.6340694 1.6397058 :EIG00131: 1.7235411 1.7307452 1.7603965 1.7959509 1.8688849 :EIG00136: 1.8799695 1.9235294 1.9352439 1.9369851 1.9978478 :EIG00141: 1.9980014 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387562 0.417858 2.00000000 :BAN00061: 61 0.400133 0.432759 2.00000000 :BAN00062: 62 0.414694 0.435462 2.00000000 :BAN00063: 63 0.416978 0.449904 2.00000000 :BAN00064: 64 0.418186 0.455223 2.00000000 :BAN00065: 65 0.425937 0.469928 2.00000000 :BAN00066: 66 0.427401 0.473195 2.00000000 :BAN00067: 67 0.437342 0.480392 2.00000000 :BAN00068: 68 0.437946 0.496143 1.93500509 :BAN00069: 69 0.478362 0.569843 0.06318284 :BAN00070: 70 0.483818 0.574670 0.00181207 :BAN00071: 71 0.508379 0.598896 0.00000000 :BAN00072: 72 0.515405 0.605065 0.00000000 :BAN00073: 73 0.536321 0.632240 0.00000000 :BAN00074: 74 0.546463 0.634572 0.00000000 :BAN00075: 75 0.585482 0.693979 0.00000000 Energy to separate low and high energystates: 0.10529 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48456 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57469 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2648 0.0264 2.1514 2.1558 2.1237 1.1339 1.0546 1.0264 1.0931 0.9568 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2988 6.0620 -3.3385 0.0756 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3689 0.2884 5.1892 0.4260 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -1.05180 0.42292 0.62887 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.964610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1122 0.0264 2.1553 2.1503 2.1210 1.4452 1.2899 1.5252 1.4058 1.4462 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0619 -3.3383 0.0755 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3647 0.2896 7.0367 0.3996 0.0202 0.3282 VXX VYY VZZ UP TO R :VZZ002: -0.71877 -0.82446 1.54323 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1949 1.589510.0173 0.0103 0.5296 0.5286 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2596 0.0175 -0.3874 9.9596 -2.0344 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2853 1.5720 0.2900 0.0576 0.3940 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17747 2.88023 0.43496 -0.25749 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.061060 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8879 4.9420 0.2061 0.0242 1.6554 1.6433 1.6433 0.0445 0.0412 0.0472 0.0462 0.0271 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2807 0.1907 0.2852 0.2008 0.3439 0.0233 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76174 -0.87968 4.36479 4.39695 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.889097675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137284621 Ry :2S 001: 2S -59.077059735 Ry :2PP001: 2P* -50.878367418 Ry :2P 001: 2P -49.963223529 Ry :3S 001: 3S -5.841518637 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137373112 Ry :2S 002: 2S -59.076983221 Ry :2PP002: 2P* -50.878314739 Ry :2P 002: 2P -49.963168797 Ry :3S 002: 3S -5.841277880 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.344 392.344 -0.622 0.000 :1S 003: 1S -858.596864895 Ry :2S 003: 2S -108.076511168 Ry :2PP003: 2P* -96.557001379 Ry :2P 003: 2P -93.875235278 Ry :3S 003: 3S -12.950525672 Ry :3PP003: 3P* -9.080116706 Ry :3P 003: 3P -8.710122908 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446465725 Ry :2S 004: 2S -430.952660053 Ry :2PP004: 2P* -406.070600761 Ry :2P 004: 2P -378.049372077 Ry :3S 004: 3S -90.137547990 Ry :3PP004: 3P* -79.675104008 Ry :3P 004: 3P -74.261640581 Ry :3DD004: 3D* -55.838500010 Ry :3D 004: 3D -54.683204656 Ry :4S 004: 4S -16.850017773 Ry :4PP004: 4P* -13.046519744 Ry :4P 004: 4P -11.909041719 Ry :4DD004: 4D* -5.687760984 Ry :4D 004: 4D -5.494664131 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100042 0.000000 14798.371992 14804.472034 :RTO002: 2 6.099377 0.000000 14798.375972 14804.475349 :RTO003: 3 40.482096 0.000000 34820.807292 34861.289388 :RTO004: 4 272.525514 0.000000 320142.185734 320414.711248 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4346372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0555858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0573726 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130339 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0583478 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02939 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4074750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0558791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130745 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0580790 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008683 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003422 :DIS : CHARGE DISTANCE ( 0.0008683 for atom 2 spin 1) 0.0004336 :BIG check (qbig,qrms,qtot) 0.289D-03 0.353D-03 0.434D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56284 DISTAN 0.232D-02 % :CHARG: CLM CHARGE TOTAL 4.25540 DISTAN 0.435D-02 % :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 294 :INFO : Bounds 0.903D-01 0.200D+00 0.160D+00 0.903D-01 :DIRM : MEMORY 8/8 RESCALE 2.552 RED 1.168 PRED 0.949 NEXT 0.626 :INFO : DMIXM and Projections 0.903D-01 0.626D+00 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.429D-03 ANGLE= 63.7 DEGREES :DIRB : |BROYD|= 0.312D-02 |PRATT|= 0.107D-02 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4059321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563962 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131490 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95605306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.404 -67.400 0.774 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.774 0.000 -67.400 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.774000000 0.000000000 -67.400000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51300E+00 :EFG001: EFG = 0.99249 *10**21 V / m**2 V20 TOT/SRF= 0.85952 -0.02731 V22 TOT/SRF= -0.37358 -0.00149 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86982 0.00000 0.00000 -0.86982 0.00000 0.00000 0.00000 -0.12267 0.00000 0.00000 -0.12267 0.00000 0.00000 0.00000 0.99249 0.00000 0.00000 0.99249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.75281 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51318E+00 :EFG002: EFG = 0.95302 *10**21 V / m**2 V20 TOT/SRF= 0.82534 -0.02734 V22 TOT/SRF= -0.28856 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76507 0.00000 0.00000 -0.76507 0.00000 0.00000 0.00000 -0.18795 0.00000 0.00000 -0.18795 0.00000 0.00000 0.00000 0.95302 0.00000 0.00000 0.95302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.60557 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.46192 *10**21 V / m**2 V20 TOT/SRF= -0.21697 0.00125 V22 TOT/SRF= -0.33640 -0.00623 V22M TOT/SRF= 0.01313 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21113 0.01313 0.00000 -0.21139 0.00000 0.00000 0.01313 0.46167 0.00000 0.00000 0.46192 0.00000 0.00000 0.00000 -0.25054 0.00000 0.00000 -0.25054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0195 0.0000 -0.0195 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.08476 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17326E+00 :EFG004: EFG = -8.85784 *10**21 V / m**2 V20 TOT/SRF= 3.85541 0.02133 V22 TOT/SRF= -6.63178 -0.03656 V22M TOT/SRF= 0.04324 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85770 0.04324 0.00000 -8.85784 0.00000 0.00000 0.04324 4.40586 0.00000 0.00000 4.40600 0.00000 0.00000 0.00000 4.45184 0.00000 0.00000 4.45184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0033 0.0000 -0.0033 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.2 :ETA004: ASYMM. ETA = 0.00517 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 460.862 -460.860 1.236 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2737711E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2737711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2759592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2759592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428076E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428076E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2135922E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2135922E-04 :DEN : DENSITY INTEGRALS = -24452.63931357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35603 -0.35603 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60332 -0.60332 :VZERO:v0,v0c,v0x -1.13388 -0.35603 -0.77785 v5,v5c,v5x -1.13388 -0.35603 -0.77785 :VZERY:v0,v0c,v0x -1.41263 -0.60332 -0.80931 v5,v5c,v5x -1.41263 -0.60332 -0.80931 :VZERX:v0,v0c,v0x -0.46387 0.19279 -0.65667 v5,v5c,v5x -0.46387 0.19279 -0.65667 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833071 -3.3825327 -3.3813725 -3.3807397 -3.3775350 :EIG00006: -3.3768731 -3.3755780 -3.3750949 -3.3725041 -3.3719234 :EIG00011: -3.3717518 -3.3712097 -2.0353925 -2.0353090 -2.0352009 :EIG00016: -2.0351753 -2.0351688 -2.0350934 -2.0350293 -2.0350252 :EIG00021: -2.0350145 -2.0350083 -2.0347935 -2.0347909 -2.0343051 :EIG00026: -2.0342967 -2.0342302 -2.0340940 -2.0340330 -2.0339919 :EIG00031: -2.0339121 -2.0338913 -1.4886050 -1.4790536 -0.4314422 :EIG00036: -0.4308755 -0.4258909 -0.3863546 -0.3806743 -0.3806546 :EIG00041: -0.3412590 -0.2412265 -0.2238584 -0.2039758 0.1552090 :EIG00046: 0.1715009 0.1819799 0.2746609 0.2866053 0.2880235 :EIG00051: 0.2954331 0.2990014 0.3262546 0.3388125 0.3547656 :EIG00056: 0.3550215 0.3708510 0.3718435 0.3842144 0.3884548 :EIG00061: 0.4293894 0.4313421 0.4345578 0.4410987 0.4533867 :EIG00066: 0.4554953 0.4730558 0.4735797 0.4924423 0.4935625 :EIG00071: 0.5153720 0.5367694 0.5463604 0.5877651 0.6939120 :EIG00076: 0.7002170 0.7012152 0.7535879 0.7668261 0.8227456 :EIG00081: 0.8279238 0.8538277 0.8792364 0.9338234 0.9340742 :EIG00086: 0.9367120 0.9401709 0.9512472 0.9722704 0.9805271 :EIG00091: 1.0269663 1.0992432 1.0993464 1.1022246 1.1050391 :EIG00096: 1.1239032 1.1331996 1.1534983 1.1544273 1.1561143 :EIG00101: 1.1595168 1.1618551 1.1618813 1.1739283 1.1775970 :EIG00106: 1.1805726 1.1886379 1.2079579 1.2082236 1.2375613 :EIG00111: 1.2601753 1.2724840 1.3125841 1.3773812 1.3773858 :EIG00116: 1.4448328 1.4463135 1.4819475 1.5003078 1.5056805 :EIG00121: 1.5094670 1.5305915 1.5421625 1.5606196 1.5609422 :EIG00126: 1.5633575 1.6003054 1.6137775 1.6339890 1.6396073 :EIG00131: 1.7234967 1.7307189 1.7603524 1.7958757 1.8688252 :EIG00136: 1.8799017 1.9234934 1.9351792 1.9369402 1.9977957 :EIG00141: 1.9979474 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387511 0.417816 2.00000000 :BAN00061: 61 0.400091 0.432720 2.00000000 :BAN00062: 62 0.414675 0.435424 2.00000000 :BAN00063: 63 0.416932 0.449857 2.00000000 :BAN00064: 64 0.418141 0.455179 2.00000000 :BAN00065: 65 0.425895 0.469877 2.00000000 :BAN00066: 66 0.427360 0.473142 2.00000000 :BAN00067: 67 0.437303 0.480344 2.00000000 :BAN00068: 68 0.437900 0.496093 1.93497715 :BAN00069: 69 0.478311 0.569810 0.06320943 :BAN00070: 70 0.483772 0.574641 0.00183195 :BAN00071: 71 0.508332 0.598861 0.00000000 :BAN00072: 72 0.515355 0.605030 0.00000000 :BAN00073: 73 0.536282 0.632186 0.00000000 :BAN00074: 74 0.546409 0.634518 0.00000000 :BAN00075: 75 0.585435 0.693912 0.00000000 Energy to separate low and high energystates: 0.10521 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4310 5.2655 0.0264 2.1515 2.1558 2.1237 1.1340 1.0547 1.0267 1.0932 0.9568 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3690 0.2884 5.1899 0.4260 0.0202 0.3299 VXX VYY VZZ UP TO R :VZZ001: -1.05948 0.42720 0.63228 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.963797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1114 0.0264 2.1553 2.1503 2.1210 1.4450 1.2897 1.5250 1.4056 1.4460 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2548 0.3647 0.2895 7.0359 0.3995 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.72008 -0.82717 1.54725 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814410 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589610.0173 0.0103 0.5296 0.5287 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2852 1.5721 0.2899 0.0576 0.3940 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17893 2.87866 0.43499 -0.25606 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060889 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2060 0.0242 1.6554 1.6433 1.6433 0.0445 0.0411 0.0472 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7512 -0.3985 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2806 0.1907 0.2851 0.2007 0.3439 0.0233 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76079 -0.87956 4.36429 4.39650 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899097098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137332440 Ry :2S 001: 2S -59.077105585 Ry :2PP001: 2P* -50.878412848 Ry :2P 001: 2P -49.963268985 Ry :3S 001: 3S -5.841579325 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137258446 Ry :2S 002: 2S -59.076909342 Ry :2PP002: 2P* -50.878234191 Ry :2P 002: 2P -49.963088819 Ry :3S 002: 3S -5.841270150 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.951 392.951 -0.508 0.000 :1S 003: 1S -858.597099852 Ry :2S 003: 2S -108.076730954 Ry :2PP003: 2P* -96.557224284 Ry :2P 003: 2P -93.875457768 Ry :3S 003: 3S -12.950689998 Ry :3PP003: 3P* -9.080280265 Ry :3P 003: 3P -8.710285173 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446426849 Ry :2S 004: 2S -430.952614048 Ry :2PP004: 2P* -406.070556152 Ry :2P 004: 2P -378.049326993 Ry :3S 004: 3S -90.137492144 Ry :3PP004: 3P* -79.675048666 Ry :3P 004: 3P -74.261584740 Ry :3DD004: 3D* -55.838445374 Ry :3D 004: 3D -54.683149847 Ry :4S 004: 4S -16.849951325 Ry :4PP004: 4P* -13.046453153 Ry :4P 004: 4P -11.908974811 Ry :4DD004: 4D* -5.687694034 Ry :4D 004: 4D -5.494597139 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100356 0.000000 14798.371632 14804.471988 :RTO002: 2 6.099481 0.000000 14798.374270 14804.473750 :RTO003: 3 40.483571 0.000000 34820.809094 34861.292665 :RTO004: 4 272.521464 0.000000 320142.187355 320414.708820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4345350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564181 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132122 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581872 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02902 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4059321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563962 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131490 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004117 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001510 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001735 :DIS : CHARGE DISTANCE ( 0.0004117 for atom 2 spin 1) 0.0002452 :BIG check (qbig,qrms,qtot) 0.137D-03 0.190D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56055 DISTAN 0.225D-02 % :CHARG: CLM CHARGE TOTAL 4.25540 DISTAN 0.204D-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 295 :INFO : Bounds 0.159D+00 0.200D+00 0.153D+00 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 2.371 RED 0.567 PRED 0.626 NEXT 0.652 :INFO : DMIXM and Projections 0.153D+00 0.652D+00 :DIRP : |BROYD|= 0.319D-02 |PRATT|= 0.655D-03 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.388D-02 |PRATT|= 0.102D-02 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4066078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130437 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95599999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.913 -67.909 0.728 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.728 0.000 -67.909 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.728000000 0.000000000 -67.909000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.99042 *10**21 V / m**2 V20 TOT/SRF= 0.85773 -0.02732 V22 TOT/SRF= -0.36353 -0.00147 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85874 0.00000 0.00000 -0.85874 0.00000 0.00000 0.00000 -0.13168 0.00000 0.00000 -0.13168 0.00000 0.00000 0.00000 0.99042 0.00000 0.00000 0.99042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73410 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51324E+00 :EFG002: EFG = 0.94799 *10**21 V / m**2 V20 TOT/SRF= 0.82098 -0.02737 V22 TOT/SRF= -0.28973 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76373 0.00000 0.00000 -0.76373 0.00000 0.00000 0.00000 -0.18426 0.00000 0.00000 -0.18426 0.00000 0.00000 0.00000 0.94799 0.00000 0.00000 0.94799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61125 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29394E+00 :EFG003: EFG = 0.46021 *10**21 V / m**2 V20 TOT/SRF= -0.21628 0.00124 V22 TOT/SRF= -0.33512 -0.00622 V22M TOT/SRF= 0.01206 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21025 0.01206 0.00000 -0.21046 0.00000 0.00000 0.01206 0.45999 0.00000 0.00000 0.46021 0.00000 0.00000 0.00000 -0.24974 0.00000 0.00000 -0.24974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0180 0.0000 -0.0180 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08535 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17329E+00 :EFG004: EFG = -8.82805 *10**21 V / m**2 V20 TOT/SRF= 3.84019 0.02136 V22 TOT/SRF= -6.61085 -0.03660 V22M TOT/SRF= 0.02853 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82799 0.02853 0.00000 -8.82805 0.00000 0.00000 0.02853 4.39371 0.00000 0.00000 4.39377 0.00000 0.00000 0.00000 4.43427 0.00000 0.00000 4.43427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0022 0.0000 -0.0022 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 459.336 -459.335 0.920 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757910E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428654E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428654E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141774E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2141774E-04 :DEN : DENSITY INTEGRALS = -24452.63426378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35609 -0.35609 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13398 -0.35609 -0.77789 v5,v5c,v5x -1.13398 -0.35609 -0.77789 :VZERY:v0,v0c,v0x -1.41271 -0.60337 -0.80934 v5,v5c,v5x -1.41271 -0.60337 -0.80934 :VZERX:v0,v0c,v0x -0.46389 0.19280 -0.65670 v5,v5c,v5x -0.46389 0.19280 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832682 -3.3825060 -3.3813567 -3.3807239 -3.3774951 :EIG00006: -3.3768475 -3.3755622 -3.3750791 -3.3724725 -3.3718919 :EIG00011: -3.3717190 -3.3711769 -2.0354309 -2.0353479 -2.0352393 :EIG00016: -2.0352137 -2.0352073 -2.0351309 -2.0350671 -2.0350639 :EIG00021: -2.0350534 -2.0350473 -2.0348311 -2.0348284 -2.0343429 :EIG00026: -2.0343345 -2.0342682 -2.0341320 -2.0340717 -2.0340307 :EIG00031: -2.0339509 -2.0339300 -1.4886012 -1.4790501 -0.4314340 :EIG00036: -0.4308655 -0.4258723 -0.3863365 -0.3806678 -0.3806460 :EIG00041: -0.3412371 -0.2412130 -0.2238436 -0.2039614 0.1552429 :EIG00046: 0.1715221 0.1820105 0.2746891 0.2866402 0.2880476 :EIG00051: 0.2954508 0.2990271 0.3262815 0.3388386 0.3547944 :EIG00056: 0.3550477 0.3708858 0.3718770 0.3842422 0.3884970 :EIG00061: 0.4294180 0.4313598 0.4345909 0.4411282 0.4534262 :EIG00066: 0.4555181 0.4730828 0.4736088 0.4924795 0.4935904 :EIG00071: 0.5153940 0.5367916 0.5463874 0.5877872 0.6939292 :EIG00076: 0.7002399 0.7012302 0.7536175 0.7668562 0.8227729 :EIG00081: 0.8279519 0.8538600 0.8792743 0.9338532 0.9341010 :EIG00086: 0.9367345 0.9401895 0.9512639 0.9722925 0.9805634 :EIG00091: 1.0269783 1.0992458 1.0993480 1.1022408 1.1050756 :EIG00096: 1.1239052 1.1331996 1.1534928 1.1544333 1.1561089 :EIG00101: 1.1595151 1.1618594 1.1618854 1.1739490 1.1775915 :EIG00106: 1.1805653 1.1886340 1.2079832 1.2082470 1.2375646 :EIG00111: 1.2601929 1.2725036 1.3126036 1.3774005 1.3774053 :EIG00116: 1.4448449 1.4463435 1.4819754 1.5003372 1.5057048 :EIG00121: 1.5094981 1.5306171 1.5421866 1.5606406 1.5609617 :EIG00126: 1.5633919 1.6003332 1.6137920 1.6340200 1.6396443 :EIG00131: 1.7235241 1.7307451 1.7603850 1.7959092 1.8688648 :EIG00136: 1.8799327 1.9235126 1.9352064 1.9369710 1.9978397 :EIG00141: 1.9979903 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387539 0.417842 2.00000000 :BAN00061: 61 0.400123 0.432753 2.00000000 :BAN00062: 62 0.414711 0.435453 2.00000000 :BAN00063: 63 0.416964 0.449882 2.00000000 :BAN00064: 64 0.418167 0.455201 2.00000000 :BAN00065: 65 0.425926 0.469906 2.00000000 :BAN00066: 66 0.427391 0.473170 2.00000000 :BAN00067: 67 0.437332 0.480376 2.00000000 :BAN00068: 68 0.437923 0.496118 1.93501945 :BAN00069: 69 0.478340 0.569831 0.06316067 :BAN00070: 70 0.483802 0.574664 0.00183091 :BAN00071: 71 0.508367 0.598883 0.00000000 :BAN00072: 72 0.515377 0.605051 0.00000000 :BAN00073: 73 0.536310 0.632209 0.00000000 :BAN00074: 74 0.546431 0.634541 0.00000000 :BAN00075: 75 0.585462 0.693929 0.00000000 Energy to separate low and high energystates: 0.10524 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48454 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2654 0.0264 2.1515 2.1558 2.1237 1.1340 1.0548 1.0267 1.0933 0.9567 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3385 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2526 0.3690 0.2884 5.1899 0.4260 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -1.06987 0.43419 0.63568 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.963790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1114 0.0264 2.1553 2.1503 2.1210 1.4450 1.2898 1.5250 1.4056 1.4460 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0619 -3.3382 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2548 0.3647 0.2895 7.0359 0.3996 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.71932 -0.82965 1.54897 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814498 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589710.0173 0.0103 0.5297 0.5287 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2853 1.5722 0.2899 0.0576 0.3940 0.0099 0.4149 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17948 2.87941 0.43512 -0.25564 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060919 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2060 0.0242 1.6554 1.6433 1.6433 0.0445 0.0411 0.0472 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7513 -0.3985 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2807 0.1907 0.2851 0.2007 0.3439 0.0233 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76146 -0.88078 4.36477 4.39668 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.898326084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137277226 Ry :2S 001: 2S -59.077067862 Ry :2PP001: 2P* -50.878372086 Ry :2P 001: 2P -49.963228463 Ry :3S 001: 3S -5.841554738 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137129752 Ry :2S 002: 2S -59.076835622 Ry :2PP002: 2P* -50.878152050 Ry :2P 002: 2P -49.963007380 Ry :3S 002: 3S -5.841242473 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 392.107 392.107 -0.320 0.000 :1S 003: 1S -858.597153762 Ry :2S 003: 2S -108.076780282 Ry :2PP003: 2P* -96.557274166 Ry :2P 003: 2P -93.875507575 Ry :3S 003: 3S -12.950732168 Ry :3PP003: 3P* -9.080321879 Ry :3P 003: 3P -8.710326432 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446519761 Ry :2S 004: 2S -430.952696788 Ry :2PP004: 2P* -406.070640991 Ry :2P 004: 2P -378.049411121 Ry :3S 004: 3S -90.137557368 Ry :3PP004: 3P* -79.675114808 Ry :3P 004: 3P -74.261649894 Ry :3DD004: 3D* -55.838512953 Ry :3D 004: 3D -54.683217099 Ry :4S 004: 4S -16.849988943 Ry :4PP004: 4P* -13.046489545 Ry :4P 004: 4P -11.909009578 Ry :4DD004: 4D* -5.687725251 Ry :4D 004: 4D -5.494627810 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100200 0.000000 14798.371389 14804.471588 :RTO002: 2 6.099358 0.000000 14798.373132 14804.472490 :RTO003: 3 40.484593 0.000000 34820.809516 34861.294108 :RTO004: 4 272.523730 0.000000 320142.191204 320414.714934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4343168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8133009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02906 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4066078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0563808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130437 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002569 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000943 :DIS : CHARGE DISTANCE ( 0.0003008 for atom 2 spin 1) 0.0002258 :BIG check (qbig,qrms,qtot) 0.100D-03 0.167D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56478 DISTAN 0.799D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.150D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.234D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Bounds 0.251D+00 0.200D+00 0.144D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 2.340 RED 0.612 PRED 0.652 NEXT 0.692 :INFO : DMIXM and Projections 0.144D+00 0.692D+00 :DIRP : |BROYD|= 0.913D-03 |PRATT|= 0.216D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.582D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4063141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130827 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95597501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.231 -67.228 0.600 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.600 0.000 -67.228 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.600000000 0.000000000 -67.228000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51305E+00 :EFG001: EFG = 0.99045 *10**21 V / m**2 V20 TOT/SRF= 0.85776 -0.02732 V22 TOT/SRF= -0.36159 -0.00147 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85682 0.00000 0.00000 -0.85682 0.00000 0.00000 0.00000 -0.13363 0.00000 0.00000 -0.13363 0.00000 0.00000 0.00000 0.99045 0.00000 0.00000 0.99045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73016 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51324E+00 :EFG002: EFG = 0.94622 *10**21 V / m**2 V20 TOT/SRF= 0.81945 -0.02738 V22 TOT/SRF= -0.28936 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76247 0.00000 0.00000 -0.76247 0.00000 0.00000 0.00000 -0.18376 0.00000 0.00000 -0.18376 0.00000 0.00000 0.00000 0.94622 0.00000 0.00000 0.94622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61160 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29394E+00 :EFG003: EFG = 0.45978 *10**21 V / m**2 V20 TOT/SRF= -0.21549 0.00124 V22 TOT/SRF= -0.33516 -0.00622 V22M TOT/SRF= 0.01176 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21075 0.01176 0.00000 -0.21096 0.00000 0.00000 0.01176 0.45957 0.00000 0.00000 0.45978 0.00000 0.00000 0.00000 -0.24882 0.00000 0.00000 -0.24882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0175 0.0000 -0.0175 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.08236 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17328E+00 :EFG004: EFG = -8.81356 *10**21 V / m**2 V20 TOT/SRF= 3.83300 0.02137 V22 TOT/SRF= -6.60054 -0.03661 V22M TOT/SRF= 0.02163 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.81352 0.02163 0.00000 -8.81356 0.00000 0.00000 0.02163 4.38756 0.00000 0.00000 4.38760 0.00000 0.00000 0.00000 4.42596 0.00000 0.00000 4.42596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0016 0.0000 -0.0016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.967 -458.966 0.876 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743102E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2743102E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2757191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428668E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144221E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2144221E-04 :DEN : DENSITY INTEGRALS = -24452.63355767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35609 -0.35609 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13399 -0.35609 -0.77789 v5,v5c,v5x -1.13399 -0.35609 -0.77789 :VZERY:v0,v0c,v0x -1.41271 -0.60337 -0.80934 v5,v5c,v5x -1.41271 -0.60337 -0.80934 :VZERX:v0,v0c,v0x -0.46390 0.19280 -0.65670 v5,v5c,v5x -0.46390 0.19280 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832766 -3.3825180 -3.3813696 -3.3807368 -3.3775032 :EIG00006: -3.3768599 -3.3755751 -3.3750920 -3.3724831 -3.3719024 :EIG00011: -3.3717311 -3.3711891 -2.0354148 -2.0353320 -2.0352231 :EIG00016: -2.0351975 -2.0351911 -2.0351148 -2.0350511 -2.0350479 :EIG00021: -2.0350375 -2.0350314 -2.0348149 -2.0348123 -2.0343269 :EIG00026: -2.0343184 -2.0342521 -2.0341158 -2.0340557 -2.0340147 :EIG00031: -2.0339349 -2.0339141 -1.4886116 -1.4790606 -0.4314435 :EIG00036: -0.4308741 -0.4258785 -0.3863443 -0.3806776 -0.3806548 :EIG00041: -0.3412344 -0.2412102 -0.2238402 -0.2039598 0.1552427 :EIG00046: 0.1715196 0.1820093 0.2746853 0.2866375 0.2880426 :EIG00051: 0.2954492 0.2990261 0.3262725 0.3388367 0.3547933 :EIG00056: 0.3550461 0.3708799 0.3718688 0.3842337 0.3884922 :EIG00061: 0.4294104 0.4313601 0.4345825 0.4411212 0.4534193 :EIG00066: 0.4555075 0.4730739 0.4736039 0.4924749 0.4935836 :EIG00071: 0.5153822 0.5367814 0.5463775 0.5877804 0.6939279 :EIG00076: 0.7002377 0.7012260 0.7536170 0.7668517 0.8227689 :EIG00081: 0.8279468 0.8538556 0.8792719 0.9338495 0.9340964 :EIG00086: 0.9367317 0.9401832 0.9512574 0.9722880 0.9805616 :EIG00091: 1.0269695 1.0992355 1.0993375 1.1022336 1.1050749 :EIG00096: 1.1238946 1.1331885 1.1534804 1.1544228 1.1560960 :EIG00101: 1.1595037 1.1618496 1.1618753 1.1739441 1.1775783 :EIG00106: 1.1805516 1.1886220 1.2079824 1.2082459 1.2375549 :EIG00111: 1.2601883 1.2725028 1.3125999 1.3773953 1.3774001 :EIG00116: 1.4448411 1.4463431 1.4819750 1.5003374 1.5056993 :EIG00121: 1.5094982 1.5306155 1.5421851 1.5606337 1.5609547 :EIG00126: 1.5633907 1.6003330 1.6137826 1.6340204 1.6396448 :EIG00131: 1.7235213 1.7307398 1.7603823 1.7959061 1.8688639 :EIG00136: 1.8799280 1.9235074 1.9352041 1.9369674 1.9978395 :EIG00141: 1.9979897 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387531 0.417835 2.00000000 :BAN00061: 61 0.400118 0.432745 2.00000000 :BAN00062: 62 0.414702 0.435446 2.00000000 :BAN00063: 63 0.416956 0.449872 2.00000000 :BAN00064: 64 0.418157 0.455191 2.00000000 :BAN00065: 65 0.425918 0.469901 2.00000000 :BAN00066: 66 0.427382 0.473161 2.00000000 :BAN00067: 67 0.437324 0.480369 2.00000000 :BAN00068: 68 0.437915 0.496112 1.93501895 :BAN00069: 69 0.478334 0.569824 0.06315132 :BAN00070: 70 0.483796 0.574658 0.00182973 :BAN00071: 71 0.508362 0.598878 0.00000000 :BAN00072: 72 0.515366 0.605046 0.00000000 :BAN00073: 73 0.536299 0.632204 0.00000000 :BAN00074: 74 0.546421 0.634537 0.00000000 :BAN00075: 75 0.585455 0.693928 0.00000000 Energy to separate low and high energystates: 0.10524 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48453 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2655 0.0264 2.1515 2.1558 2.1237 1.1340 1.0548 1.0267 1.0933 0.9567 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2988 6.0620 -3.3385 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3690 0.2884 5.1899 0.4260 0.0202 0.3300 VXX VYY VZZ UP TO R :VZZ001: -1.07074 0.43551 0.63523 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.963880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1115 0.0264 2.1553 2.1503 2.1210 1.4450 1.2898 1.5250 1.4056 1.4460 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2548 0.3646 0.2895 7.0360 0.3995 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.71945 -0.82961 1.54907 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814466 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589710.0173 0.0103 0.5297 0.5287 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2596 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2853 1.5722 0.2899 0.0576 0.3940 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17923 2.87983 0.43505 -0.25582 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060926 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2060 0.0242 1.6554 1.6433 1.6433 0.0445 0.0411 0.0472 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7513 -0.3985 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2807 0.1907 0.2851 0.2007 0.3439 0.0233 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76149 -0.88127 4.36486 4.39663 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.898322472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137293940 Ry :2S 001: 2S -59.077084260 Ry :2PP001: 2P* -50.878388336 Ry :2P 001: 2P -49.963244714 Ry :3S 001: 3S -5.841564978 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137128243 Ry :2S 002: 2S -59.076848427 Ry :2PP002: 2P* -50.878162673 Ry :2P 002: 2P -49.963018175 Ry :3S 002: 3S -5.841256641 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.919 391.919 -0.289 0.000 :1S 003: 1S -858.597116134 Ry :2S 003: 2S -108.076748658 Ry :2PP003: 2P* -96.557241363 Ry :2P 003: 2P -93.875474926 Ry :3S 003: 3S -12.950715319 Ry :3PP003: 3P* -9.080305091 Ry :3P 003: 3P -8.710309900 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446547561 Ry :2S 004: 2S -430.952722628 Ry :2PP004: 2P* -406.070667183 Ry :2P 004: 2P -378.049437192 Ry :3S 004: 3S -90.137581008 Ry :3PP004: 3P* -79.675138572 Ry :3P 004: 3P -74.261673512 Ry :3DD004: 3D* -55.838536843 Ry :3D 004: 3D -54.683240944 Ry :4S 004: 4S -16.850007274 Ry :4PP004: 4P* -13.046507627 Ry :4P 004: 4P -11.909027333 Ry :4DD004: 4D* -5.687742300 Ry :4D 004: 4D -5.494644752 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100209 0.000000 14798.371546 14804.471755 :RTO002: 2 6.099354 0.000000 14798.373059 14804.472413 :RTO003: 3 40.484382 0.000000 34820.809065 34861.293447 :RTO004: 4 272.524215 0.000000 320142.191888 320414.716103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4341819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02907 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4063141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8130827 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001682 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001830 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000630 :DIS : CHARGE DISTANCE ( 0.0001830 for atom 3 spin 1) 0.0001491 :BIG check (qbig,qrms,qtot) 0.610D-04 0.110D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56563 DISTAN 0.451D-03 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.880D-03 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.231D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Bounds 0.248D+00 0.200D+00 0.384D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.314 RED 0.582 PRED 0.692 NEXT 0.260 :INFO : DMIXM and Projections 0.200D+00 0.260D+00 :DIRP : |BROYD|= 0.840D-03 |PRATT|= 0.167D-03 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.193D-02 |PRATT|= 0.469D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4052389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132105 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95600309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 67.050 -67.047 0.587 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.587 0.000 -67.047 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.587000000 0.000000000 -67.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51302E+00 :EFG001: EFG = 0.99109 *10**21 V / m**2 V20 TOT/SRF= 0.85831 -0.02733 V22 TOT/SRF= -0.36162 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85716 0.00000 0.00000 -0.85716 0.00000 0.00000 0.00000 -0.13392 0.00000 0.00000 -0.13392 0.00000 0.00000 0.00000 0.99109 0.00000 0.00000 0.99109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.72974 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94462 *10**21 V / m**2 V20 TOT/SRF= 0.81807 -0.02740 V22 TOT/SRF= -0.28817 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76048 0.00000 0.00000 -0.76048 0.00000 0.00000 0.00000 -0.18415 0.00000 0.00000 -0.18415 0.00000 0.00000 0.00000 0.94462 0.00000 0.00000 0.94462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61012 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45965 *10**21 V / m**2 V20 TOT/SRF= -0.21405 0.00124 V22 TOT/SRF= -0.33586 -0.00622 V22M TOT/SRF= 0.01162 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21229 0.01162 0.00000 -0.21249 0.00000 0.00000 0.01162 0.45944 0.00000 0.00000 0.45965 0.00000 0.00000 0.00000 -0.24716 0.00000 0.00000 -0.24716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0173 0.0000 -0.0173 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07543 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79535 *10**21 V / m**2 V20 TOT/SRF= 3.82420 0.02138 V22 TOT/SRF= -6.58743 -0.03661 V22M TOT/SRF= 0.01335 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79533 0.01335 0.00000 -8.79535 0.00000 0.00000 0.01335 4.37953 0.00000 0.00000 4.37954 0.00000 0.00000 0.00000 4.41580 0.00000 0.00000 4.41580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.769 -458.768 0.856 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744886E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756352E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428355E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428355E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146739E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146739E-04 :DEN : DENSITY INTEGRALS = -24452.63159146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13395 -0.35607 -0.77788 v5,v5c,v5x -1.13395 -0.35607 -0.77788 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832950 -3.3825395 -3.3813878 -3.3807551 -3.3775214 :EIG00006: -3.3768817 -3.3755934 -3.3751104 -3.3725028 -3.3719220 :EIG00011: -3.3717554 -3.3712135 -2.0353924 -2.0353099 -2.0352008 :EIG00016: -2.0351752 -2.0351688 -2.0350927 -2.0350291 -2.0350257 :EIG00021: -2.0350154 -2.0350092 -2.0347929 -2.0347902 -2.0343050 :EIG00026: -2.0342964 -2.0342300 -2.0340938 -2.0340337 -2.0339924 :EIG00031: -2.0339127 -2.0338920 -1.4886387 -1.4790876 -0.4314718 :EIG00036: -0.4309013 -0.4259046 -0.3863723 -0.3807056 -0.3806815 :EIG00041: -0.3412475 -0.2412210 -0.2238503 -0.2039722 0.1552239 :EIG00046: 0.1714992 0.1819909 0.2746673 0.2866200 0.2880249 :EIG00051: 0.2954301 0.2990077 0.3262518 0.3388203 0.3547768 :EIG00056: 0.3550297 0.3708584 0.3718460 0.3842129 0.3884716 :EIG00061: 0.4293878 0.4313445 0.4345604 0.4411019 0.4534000 :EIG00066: 0.4554879 0.4730562 0.4735850 0.4924551 0.4935637 :EIG00071: 0.5153614 0.5367610 0.5463554 0.5877496 0.6939117 :EIG00076: 0.7002209 0.7012086 0.7535954 0.7668277 0.8227440 :EIG00081: 0.8279209 0.8538310 0.8792507 0.9338240 0.9340704 :EIG00086: 0.9367091 0.9401563 0.9512304 0.9722633 0.9805400 :EIG00091: 1.0269393 1.0992080 1.0993097 1.1022064 1.1050530 :EIG00096: 1.1238673 1.1331605 1.1534522 1.1543951 1.1560669 :EIG00101: 1.1594755 1.1618227 1.1618483 1.1739190 1.1775489 :EIG00106: 1.1805221 1.1885941 1.2079630 1.2082268 1.2375277 :EIG00111: 1.2601633 1.2724849 1.3125766 1.3773712 1.3773759 :EIG00116: 1.4448197 1.4463231 1.4819548 1.5003185 1.5056717 :EIG00121: 1.5094777 1.5305949 1.5421640 1.5606058 1.5609271 :EIG00126: 1.5633703 1.6003139 1.6137516 1.6340020 1.6396251 :EIG00131: 1.7234968 1.7307123 1.7603573 1.7958798 1.8688391 :EIG00136: 1.8798994 1.9234816 1.9351794 1.9369411 1.9978157 :EIG00141: 1.9979658 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387510 0.417814 2.00000000 :BAN00061: 61 0.400099 0.432724 2.00000000 :BAN00062: 62 0.414677 0.435424 2.00000000 :BAN00063: 63 0.416936 0.449853 2.00000000 :BAN00064: 64 0.418138 0.455171 2.00000000 :BAN00065: 65 0.425897 0.469882 2.00000000 :BAN00066: 66 0.427361 0.473144 2.00000000 :BAN00067: 67 0.437304 0.480349 2.00000000 :BAN00068: 68 0.437896 0.496093 1.93501801 :BAN00069: 69 0.478315 0.569801 0.06315219 :BAN00070: 70 0.483777 0.574635 0.00182981 :BAN00071: 71 0.508342 0.598857 0.00000000 :BAN00072: 72 0.515345 0.605026 0.00000000 :BAN00073: 73 0.536277 0.632186 0.00000000 :BAN00074: 74 0.546401 0.634519 0.00000000 :BAN00075: 75 0.585433 0.693912 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2653 0.0264 2.1515 2.1558 2.1237 1.1340 1.0548 1.0266 1.0933 0.9567 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3690 0.2884 5.1898 0.4260 0.0202 0.3299 VXX VYY VZZ UP TO R :VZZ001: -1.06865 0.43497 0.63368 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.963979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1116 0.0264 2.1553 2.1503 2.1210 1.4450 1.2898 1.5251 1.4056 1.4460 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2548 0.3646 0.2895 7.0361 0.3995 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.72015 -0.82867 1.54882 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814424 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589610.0173 0.0103 0.5296 0.5287 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2853 1.5722 0.2899 0.0576 0.3940 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17885 2.88032 0.43504 -0.25620 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060946 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2061 0.0242 1.6554 1.6433 1.6433 0.0445 0.0411 0.0472 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2806 0.1907 0.2851 0.2008 0.3439 0.0233 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76107 -0.88188 4.36478 4.39629 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899367372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137326136 Ry :2S 001: 2S -59.077110675 Ry :2PP001: 2P* -50.878415334 Ry :2P 001: 2P -49.963271647 Ry :3S 001: 3S -5.841580491 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137150011 Ry :2S 002: 2S -59.076879716 Ry :2PP002: 2P* -50.878192434 Ry :2P 002: 2P -49.963048048 Ry :3S 002: 3S -5.841282163 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.839 391.839 -0.269 0.000 :1S 003: 1S -858.597063606 Ry :2S 003: 2S -108.076705586 Ry :2PP003: 2P* -96.557196587 Ry :2P 003: 2P -93.875430371 Ry :3S 003: 3S -12.950691108 Ry :3PP003: 3P* -9.080281078 Ry :3P 003: 3P -8.710286258 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446570067 Ry :2S 004: 2S -430.952744954 Ry :2PP004: 2P* -406.070689426 Ry :2P 004: 2P -378.049459461 Ry :3S 004: 3S -90.137605718 Ry :3PP004: 3P* -79.675163172 Ry :3P 004: 3P -74.261698206 Ry :3DD004: 3D* -55.838561126 Ry :3D 004: 3D -54.683265265 Ry :4S 004: 4S -16.850032263 Ry :4PP004: 4P* -13.046532617 Ry :4P 004: 4P -11.909052323 Ry :4DD004: 4D* -5.687767340 Ry :4D 004: 4D -5.494669800 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100235 0.000000 14798.371786 14804.472021 :RTO002: 2 6.099361 0.000000 14798.373130 14804.472490 :RTO003: 3 40.483761 0.000000 34820.808429 34861.292189 :RTO004: 4 272.524316 0.000000 320142.191752 320414.716068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4343336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561173 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132239 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02910 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4052389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132105 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0000855 for atom 1 spin 1) 0.0000350 :BIG check (qbig,qrms,qtot) 0.285D-04 0.311D-04 0.350D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56539 DISTAN 0.357D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.396D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.239D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Bounds 0.400D+00 0.200D+00 0.361D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.388 RED 0.419 PRED 0.260 NEXT 0.277 :INFO : DMIXM and Projections 0.200D+00 0.277D+00 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.137D-04 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.197D-03 ANGLE= 47.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4052188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565272 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132148 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95600221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.932 -66.929 0.587 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.587 0.000 -66.929 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.587000000 0.000000000 -66.929000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51302E+00 :EFG001: EFG = 0.99107 *10**21 V / m**2 V20 TOT/SRF= 0.85829 -0.02733 V22 TOT/SRF= -0.36249 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85802 0.00000 0.00000 -0.85802 0.00000 0.00000 0.00000 -0.13304 0.00000 0.00000 -0.13304 0.00000 0.00000 0.00000 0.99107 0.00000 0.00000 0.99107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73152 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94528 *10**21 V / m**2 V20 TOT/SRF= 0.81863 -0.02739 V22 TOT/SRF= -0.28848 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76111 0.00000 0.00000 -0.76111 0.00000 0.00000 0.00000 -0.18416 0.00000 0.00000 -0.18416 0.00000 0.00000 0.00000 0.94528 0.00000 0.00000 0.94528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61035 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45966 *10**21 V / m**2 V20 TOT/SRF= -0.21406 0.00124 V22 TOT/SRF= -0.33587 -0.00622 V22M TOT/SRF= 0.01185 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21228 0.01185 0.00000 -0.21249 0.00000 0.00000 0.01185 0.45945 0.00000 0.00000 0.45966 0.00000 0.00000 0.00000 -0.24717 0.00000 0.00000 -0.24717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0176 0.0000 -0.0176 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07546 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79536 *10**21 V / m**2 V20 TOT/SRF= 3.82419 0.02138 V22 TOT/SRF= -6.58745 -0.03661 V22M TOT/SRF= 0.01304 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79535 0.01304 0.00000 -8.79536 0.00000 0.00000 0.01304 4.37955 0.00000 0.00000 4.37956 0.00000 0.00000 0.00000 4.41580 0.00000 0.00000 4.41580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.773 -458.772 0.860 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744890E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756337E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428375E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428375E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146720E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146720E-04 :DEN : DENSITY INTEGRALS = -24452.63090225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13395 -0.35607 -0.77788 v5,v5c,v5x -1.13395 -0.35607 -0.77788 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833016 -3.3825426 -3.3813897 -3.3807569 -3.3775283 :EIG00006: -3.3768845 -3.3755953 -3.3751122 -3.3725089 -3.3719282 :EIG00011: -3.3717598 -3.3712179 -2.0353955 -2.0353129 -2.0352038 :EIG00016: -2.0351783 -2.0351718 -2.0350958 -2.0350321 -2.0350288 :EIG00021: -2.0350184 -2.0350122 -2.0347960 -2.0347933 -2.0343081 :EIG00026: -2.0342996 -2.0342331 -2.0340969 -2.0340367 -2.0339954 :EIG00031: -2.0339157 -2.0338950 -1.4886396 -1.4790885 -0.4314726 :EIG00036: -0.4309025 -0.4259056 -0.3863733 -0.3807063 -0.3806827 :EIG00041: -0.3412478 -0.2412213 -0.2238505 -0.2039726 0.1552229 :EIG00046: 0.1714986 0.1819905 0.2746661 0.2866169 0.2880234 :EIG00051: 0.2954297 0.2990069 0.3262500 0.3388189 0.3547752 :EIG00056: 0.3550284 0.3708567 0.3718423 0.3842104 0.3884681 :EIG00061: 0.4293846 0.4313443 0.4345566 0.4410998 0.4533951 :EIG00066: 0.4554852 0.4730536 0.4735831 0.4924519 0.4935616 :EIG00071: 0.5153588 0.5367589 0.5463518 0.5877485 0.6939109 :EIG00076: 0.7002186 0.7012072 0.7535946 0.7668264 0.8227429 :EIG00081: 0.8279195 0.8538293 0.8792493 0.9338229 0.9340700 :EIG00086: 0.9367083 0.9401555 0.9512294 0.9722625 0.9805383 :EIG00091: 1.0269384 1.0992072 1.0993092 1.1022054 1.1050516 :EIG00096: 1.1238667 1.1331600 1.1534516 1.1543945 1.1560666 :EIG00101: 1.1594750 1.1618223 1.1618479 1.1739182 1.1775487 :EIG00106: 1.1805217 1.1885935 1.2079621 1.2082264 1.2375271 :EIG00111: 1.2601625 1.2724839 1.3125759 1.3773708 1.3773756 :EIG00116: 1.4448191 1.4463223 1.4819546 1.5003175 1.5056711 :EIG00121: 1.5094772 1.5305938 1.5421636 1.5606048 1.5609266 :EIG00126: 1.5633693 1.6003130 1.6137508 1.6340008 1.6396253 :EIG00131: 1.7234960 1.7307115 1.7603558 1.7958793 1.8688382 :EIG00136: 1.8798988 1.9234807 1.9351789 1.9369404 1.9978146 :EIG00141: 1.9979649 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387507 0.417811 2.00000000 :BAN00061: 61 0.400096 0.432720 2.00000000 :BAN00062: 62 0.414675 0.435422 2.00000000 :BAN00063: 63 0.416933 0.449850 2.00000000 :BAN00064: 64 0.418136 0.455169 2.00000000 :BAN00065: 65 0.425893 0.469880 2.00000000 :BAN00066: 66 0.427357 0.473141 2.00000000 :BAN00067: 67 0.437301 0.480346 2.00000000 :BAN00068: 68 0.437893 0.496091 1.93502068 :BAN00069: 69 0.478313 0.569799 0.06310005 :BAN00070: 70 0.483774 0.574633 0.00187928 :BAN00071: 71 0.508340 0.598855 0.00000000 :BAN00072: 72 0.515342 0.605024 0.00000000 :BAN00073: 73 0.536273 0.632184 0.00000000 :BAN00074: 74 0.546399 0.634517 0.00000000 :BAN00075: 75 0.585431 0.693911 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2654 0.0264 2.1515 2.1558 2.1237 1.1340 1.0548 1.0266 1.0933 0.9567 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3690 0.2884 5.1899 0.4260 0.0202 0.3299 VXX VYY VZZ UP TO R :VZZ001: -1.06752 0.43432 0.63321 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.963952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1115 0.0264 2.1553 2.1503 2.1210 1.4450 1.2898 1.5250 1.4056 1.4460 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2548 0.3646 0.2895 7.0360 0.3995 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.71959 -0.82863 1.54822 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814416 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589610.0173 0.0103 0.5296 0.5287 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2853 1.5722 0.2899 0.0576 0.3940 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17882 2.88011 0.43499 -0.25617 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060942 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2061 0.0242 1.6554 1.6433 1.6433 0.0445 0.0411 0.0472 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2806 0.1907 0.2851 0.2008 0.3439 0.0233 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76113 -0.88180 4.36477 4.39636 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899701253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137333528 Ry :2S 001: 2S -59.077119412 Ry :2PP001: 2P* -50.878423948 Ry :2P 001: 2P -49.963280271 Ry :3S 001: 3S -5.841586888 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137154339 Ry :2S 002: 2S -59.076882145 Ry :2PP002: 2P* -50.878195100 Ry :2P 002: 2P -49.963050694 Ry :3S 002: 3S -5.841284073 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.843 391.843 -0.273 0.000 :1S 003: 1S -858.597073456 Ry :2S 003: 2S -108.076713594 Ry :2PP003: 2P* -96.557204949 Ry :2P 003: 2P -93.875438687 Ry :3S 003: 3S -12.950694434 Ry :3PP003: 3P* -9.080284370 Ry :3P 003: 3P -8.710289462 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446561864 Ry :2S 004: 2S -430.952738048 Ry :2PP004: 2P* -406.070682234 Ry :2P 004: 2P -378.049452366 Ry :3S 004: 3S -90.137601423 Ry :3PP004: 3P* -79.675158745 Ry :3P 004: 3P -74.261693913 Ry :3DD004: 3D* -55.838556467 Ry :3D 004: 3D -54.683260652 Ry :4S 004: 4S -16.850030947 Ry :4PP004: 4P* -13.046531399 Ry :4P 004: 4P -11.909051249 Ry :4DD004: 4D* -5.687766526 Ry :4D 004: 4D -5.494669029 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100232 0.000000 14798.371834 14804.472066 :RTO002: 2 6.099363 0.000000 14798.373165 14804.472528 :RTO003: 3 40.483748 0.000000 34820.808579 34861.292327 :RTO004: 4 272.524247 0.000000 320142.191308 320414.715555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4342782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565465 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132172 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582397 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02908 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4052188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565272 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132148 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0000244 for atom 1 spin 1) 0.0000116 :BIG check (qbig,qrms,qtot) 0.812D-05 0.994D-05 0.116D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56544 DISTAN 0.207D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.123D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.245D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Bounds 0.400D+00 0.200D+00 0.221D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.447 RED 0.313 PRED 0.277 NEXT 0.453 :INFO : DMIXM and Projections 0.200D+00 0.453D+00 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.810D-05 ANGLE= 35.3 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.617D-04 ANGLE= 38.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4052138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565272 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132162 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95601164 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.932 -66.929 0.587 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.587 0.000 -66.929 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.587000000 0.000000000 -66.929000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51302E+00 :EFG001: EFG = 0.99092 *10**21 V / m**2 V20 TOT/SRF= 0.85816 -0.02733 V22 TOT/SRF= -0.36295 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85841 0.00000 0.00000 -0.85841 0.00000 0.00000 0.00000 -0.13251 0.00000 0.00000 -0.13251 0.00000 0.00000 0.00000 0.99092 0.00000 0.00000 0.99092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73255 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94560 *10**21 V / m**2 V20 TOT/SRF= 0.81891 -0.02739 V22 TOT/SRF= -0.28868 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76148 0.00000 0.00000 -0.76148 0.00000 0.00000 0.00000 -0.18412 0.00000 0.00000 -0.18412 0.00000 0.00000 0.00000 0.94560 0.00000 0.00000 0.94560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61058 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45968 *10**21 V / m**2 V20 TOT/SRF= -0.21410 0.00124 V22 TOT/SRF= -0.33586 -0.00622 V22M TOT/SRF= 0.01202 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21225 0.01202 0.00000 -0.21247 0.00000 0.00000 0.01202 0.45947 0.00000 0.00000 0.45968 0.00000 0.00000 0.00000 -0.24722 0.00000 0.00000 -0.24722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0179 0.0000 -0.0179 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07560 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79561 *10**21 V / m**2 V20 TOT/SRF= 3.82432 0.02138 V22 TOT/SRF= -6.58763 -0.03661 V22M TOT/SRF= 0.01292 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79560 0.01292 0.00000 -8.79561 0.00000 0.00000 0.01292 4.37966 0.00000 0.00000 4.37968 0.00000 0.00000 0.00000 4.41594 0.00000 0.00000 4.41594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.776 -458.775 0.872 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744865E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744865E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756334E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428393E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428393E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146663E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146663E-04 :DEN : DENSITY INTEGRALS = -24452.63053240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13395 -0.35607 -0.77788 v5,v5c,v5x -1.13395 -0.35607 -0.77788 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833046 -3.3825439 -3.3813901 -3.3807573 -3.3775315 :EIG00006: -3.3768857 -3.3755957 -3.3751127 -3.3725114 -3.3719307 :EIG00011: -3.3717616 -3.3712196 -2.0353973 -2.0353146 -2.0352056 :EIG00016: -2.0351801 -2.0351736 -2.0350976 -2.0350338 -2.0350306 :EIG00021: -2.0350201 -2.0350140 -2.0347978 -2.0347951 -2.0343099 :EIG00026: -2.0343014 -2.0342349 -2.0340987 -2.0340384 -2.0339972 :EIG00031: -2.0339175 -2.0338967 -1.4886405 -1.4790894 -0.4314733 :EIG00036: -0.4309035 -0.4259064 -0.3863742 -0.3807071 -0.3806838 :EIG00041: -0.3412479 -0.2412215 -0.2238507 -0.2039729 0.1552224 :EIG00046: 0.1714983 0.1819904 0.2746657 0.2866155 0.2880229 :EIG00051: 0.2954295 0.2990065 0.3262494 0.3388183 0.3547746 :EIG00056: 0.3550278 0.3708562 0.3718407 0.3842096 0.3884665 :EIG00061: 0.4293832 0.4313443 0.4345550 0.4410989 0.4533929 :EIG00066: 0.4554843 0.4730526 0.4735822 0.4924505 0.4935608 :EIG00071: 0.5153579 0.5367582 0.5463504 0.5877477 0.6939105 :EIG00076: 0.7002174 0.7012067 0.7535942 0.7668257 0.8227422 :EIG00081: 0.8279187 0.8538286 0.8792488 0.9338222 0.9340697 :EIG00086: 0.9367078 0.9401550 0.9512287 0.9722620 0.9805376 :EIG00091: 1.0269376 1.0992063 1.0993085 1.1022046 1.1050509 :EIG00096: 1.1238660 1.1331592 1.1534507 1.1543937 1.1560659 :EIG00101: 1.1594742 1.1618215 1.1618472 1.1739175 1.1775480 :EIG00106: 1.1805209 1.1885926 1.2079616 1.2082262 1.2375263 :EIG00111: 1.2601620 1.2724833 1.3125754 1.3773704 1.3773753 :EIG00116: 1.4448186 1.4463220 1.4819545 1.5003170 1.5056707 :EIG00121: 1.5094769 1.5305931 1.5421633 1.5606041 1.5609262 :EIG00126: 1.5633689 1.6003126 1.6137501 1.6340003 1.6396255 :EIG00131: 1.7234956 1.7307110 1.7603550 1.7958791 1.8688377 :EIG00136: 1.8798985 1.9234801 1.9351786 1.9369400 1.9978140 :EIG00141: 1.9979646 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387507 0.417809 2.00000000 :BAN00061: 61 0.400094 0.432718 2.00000000 :BAN00062: 62 0.414674 0.435420 2.00000000 :BAN00063: 63 0.416932 0.449849 2.00000000 :BAN00064: 64 0.418136 0.455168 2.00000000 :BAN00065: 65 0.425892 0.469879 2.00000000 :BAN00066: 66 0.427356 0.473140 2.00000000 :BAN00067: 67 0.437299 0.480344 2.00000000 :BAN00068: 68 0.437892 0.496090 1.93502208 :BAN00069: 69 0.478312 0.569798 0.06315060 :BAN00070: 70 0.483773 0.574632 0.00182731 :BAN00071: 71 0.508338 0.598854 0.00000000 :BAN00072: 72 0.515341 0.605023 0.00000000 :BAN00073: 73 0.536271 0.632184 0.00000000 :BAN00074: 74 0.546398 0.634516 0.00000000 :BAN00075: 75 0.585429 0.693910 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.126862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3971 6.4309 5.2655 0.0264 2.1515 2.1558 2.1237 1.1340 1.0548 1.0266 1.0933 0.9567 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3092 0.2525 0.3690 0.2884 5.1899 0.4260 0.0202 0.3299 VXX VYY VZZ UP TO R :VZZ001: -1.06698 0.43391 0.63307 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.963937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4266 7.1115 0.0264 2.1553 2.1503 2.1210 1.4450 1.2898 1.5250 1.4056 1.4460 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2548 0.3646 0.2895 7.0360 0.3995 0.0202 0.3281 VXX VYY VZZ UP TO R :VZZ002: -0.71928 -0.82865 1.54793 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.814414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.589610.0173 0.0103 0.5296 0.5287 0.5313 2.0047 2.0042 2.0025 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2853 1.5721 0.2899 0.0576 0.3940 0.0099 0.4148 QXX QXY QYY QZZ UP TO R :VZZ003: -0.17881 2.87998 0.43496 -0.25615 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060941 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9420 0.2061 0.0242 1.6554 1.6433 1.6433 0.0445 0.0411 0.0472 0.0462 0.0270 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2806 0.1907 0.2851 0.2008 0.3439 0.0233 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.76115 -0.88174 4.36476 4.39640 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899865768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0041518363 = 26.5191474739 sum_i Sigma_oo(i)*n(i)/2= 82.7872228303 *n/2= 83.2733894652 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1496314752 = 26.5353663095 sum_i Sigma_oo(i)*n(i)/2= 83.0910825638 *n/2= 83.3899847589 :EORB -1.25088690181 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137334151 Ry :2S 001: 2S -59.077121883 Ry :2PP001: 2P* -50.878426194 Ry :2P 001: 2P -49.963282535 Ry :3S 001: 3S -5.841589619 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137156168 Ry :2S 002: 2S -59.076882666 Ry :2PP002: 2P* -50.878195785 Ry :2P 002: 2P -49.963051365 Ry :3S 002: 3S -5.841284645 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.845 391.845 -0.281 0.000 :1S 003: 1S -858.597078515 Ry :2S 003: 2S -108.076717693 Ry :2PP003: 2P* -96.557209224 Ry :2P 003: 2P -93.875442938 Ry :3S 003: 3S -12.950696367 Ry :3PP003: 3P* -9.080286285 Ry :3P 003: 3P -8.710291335 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446558613 Ry :2S 004: 2S -430.952735425 Ry :2PP004: 2P* -406.070679473 Ry :2P 004: 2P -378.049449651 Ry :3S 004: 3S -90.137600066 Ry :3PP004: 3P* -79.675157324 Ry :3P 004: 3P -74.261692558 Ry :3DD004: 3D* -55.838554933 Ry :3D 004: 3D -54.683259141 Ry :4S 004: 4S -16.850031082 Ry :4PP004: 4P* -13.046531581 Ry :4P 004: 4P -11.909051499 Ry :4DD004: 4D* -5.687766892 Ry :4D 004: 4D -5.494669415 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.100229 0.000000 14798.371824 14804.472053 :RTO002: 2 6.099363 0.000000 14798.373181 14804.472544 :RTO003: 3 40.483748 0.000000 34820.808651 34861.292399 :RTO004: 4 272.524247 0.000000 320142.191090 320414.715337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4342566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132149 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.02907 0.99992 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4052138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565272 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132162 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000128 for atom 1 spin 1) 0.0000053 :BIG check (qbig,qrms,qtot) 0.426D-05 0.470D-05 0.532D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56548 DISTAN 0.120D-04 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.660D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.251D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Bounds 0.373D+00 0.200D+00 0.690D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.508 RED 0.537 PRED 0.453 NEXT 0.145 :INFO : DMIXM and Projections 0.200D+00 0.145D+00 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.480D-05 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.782D-04 |PRATT|= 0.332D-04 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4052021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132169 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95601495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.933 -66.930 0.591 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.591 0.000 -66.930 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.591000000 0.000000000 -66.930000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51302E+00 :EFG001: EFG = 0.99067 *10**21 V / m**2 V20 TOT/SRF= 0.85795 -0.02733 V22 TOT/SRF= -0.36286 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85820 0.00000 0.00000 -0.85820 0.00000 0.00000 0.00000 -0.13247 0.00000 0.00000 -0.13247 0.00000 0.00000 0.00000 0.99067 0.00000 0.00000 0.99067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73256 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94547 *10**21 V / m**2 V20 TOT/SRF= 0.81880 -0.02739 V22 TOT/SRF= -0.28870 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76143 0.00000 0.00000 -0.76143 0.00000 0.00000 0.00000 -0.18404 0.00000 0.00000 -0.18404 0.00000 0.00000 0.00000 0.94547 0.00000 0.00000 0.94547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61070 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45970 *10**21 V / m**2 V20 TOT/SRF= -0.21413 0.00124 V22 TOT/SRF= -0.33585 -0.00622 V22M TOT/SRF= 0.01210 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21223 0.01210 0.00000 -0.21244 0.00000 0.00000 0.01210 0.45948 0.00000 0.00000 0.45970 0.00000 0.00000 0.00000 -0.24725 0.00000 0.00000 -0.24725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0180 0.0000 -0.0180 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07572 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79581 *10**21 V / m**2 V20 TOT/SRF= 3.82443 0.02138 V22 TOT/SRF= -6.58776 -0.03661 V22M TOT/SRF= 0.01287 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79580 0.01287 0.00000 -8.79581 0.00000 0.00000 0.01287 4.37973 0.00000 0.00000 4.37974 0.00000 0.00000 0.00000 4.41607 0.00000 0.00000 4.41607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.792 -458.791 0.888 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744836E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756333E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428395E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146601E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146601E-04 :DEN : DENSITY INTEGRALS = -24452.63044502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13395 -0.35607 -0.77788 v5,v5c,v5x -1.13395 -0.35607 -0.77788 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833042 -3.3825439 -3.3813901 -3.3807573 -3.3775311 :EIG00006: -3.3768857 -3.3755957 -3.3751126 -3.3725107 -3.3719300 :EIG00011: -3.3717613 -3.3712193 -2.0353979 -2.0353152 -2.0352063 :EIG00016: -2.0351807 -2.0351743 -2.0350982 -2.0350344 -2.0350312 :EIG00021: -2.0350207 -2.0350146 -2.0347984 -2.0347957 -2.0343105 :EIG00026: -2.0343020 -2.0342355 -2.0340993 -2.0340391 -2.0339978 :EIG00031: -2.0339181 -2.0338974 -1.4886412 -1.4790901 -0.4314739 :EIG00036: -0.4309042 -0.4259070 -0.3863748 -0.3807077 -0.3806845 :EIG00041: -0.3412487 -0.2412223 -0.2238515 -0.2039737 0.1552218 :EIG00046: 0.1714978 0.1819898 0.2746652 0.2866151 0.2880226 :EIG00051: 0.2954289 0.2990059 0.3262493 0.3388177 0.3547741 :EIG00056: 0.3550273 0.3708560 0.3718408 0.3842095 0.3884664 :EIG00061: 0.4293832 0.4313436 0.4345551 0.4410987 0.4533929 :EIG00066: 0.4554844 0.4730524 0.4735819 0.4924503 0.4935607 :EIG00071: 0.5153580 0.5367582 0.5463505 0.5877472 0.6939099 :EIG00076: 0.7002170 0.7012063 0.7535936 0.7668254 0.8227417 :EIG00081: 0.8279183 0.8538282 0.8792483 0.9338217 0.9340691 :EIG00086: 0.9367072 0.9401545 0.9512282 0.9722614 0.9805371 :EIG00091: 1.0269370 1.0992056 1.0993078 1.1022041 1.1050503 :EIG00096: 1.1238653 1.1331584 1.1534499 1.1543930 1.1560651 :EIG00101: 1.1594734 1.1618207 1.1618464 1.1739170 1.1775471 :EIG00106: 1.1805200 1.1885917 1.2079611 1.2082256 1.2375255 :EIG00111: 1.2601615 1.2724827 1.3125748 1.3773696 1.3773745 :EIG00116: 1.4448179 1.4463213 1.4819538 1.5003165 1.5056700 :EIG00121: 1.5094762 1.5305924 1.5421625 1.5606034 1.5609255 :EIG00126: 1.5633684 1.6003120 1.6137493 1.6339997 1.6396248 :EIG00131: 1.7234949 1.7307103 1.7603545 1.7958786 1.8688371 :EIG00136: 1.8798979 1.9234794 1.9351778 1.9369394 1.9978134 :EIG00141: 1.9979640 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387507 0.417809 2.00000000 :BAN00061: 61 0.400094 0.432718 2.00000000 :BAN00062: 62 0.414674 0.435420 2.00000000 :BAN00063: 63 0.416932 0.449849 2.00000000 :BAN00064: 64 0.418136 0.455168 2.00000000 :BAN00065: 65 0.425892 0.469878 2.00000000 :BAN00066: 66 0.427356 0.473140 2.00000000 :BAN00067: 67 0.437299 0.480344 2.00000000 :BAN00068: 68 0.437892 0.496090 1.93502148 :BAN00069: 69 0.478312 0.569798 0.06310001 :BAN00070: 70 0.483773 0.574632 0.00187851 :BAN00071: 71 0.508338 0.598854 0.00000000 :BAN00072: 72 0.515341 0.605023 0.00000000 :BAN00073: 73 0.536271 0.632183 0.00000000 :BAN00074: 74 0.546398 0.634516 0.00000000 :BAN00075: 75 0.585429 0.693910 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3473 0.0264 2.1515 2.1555 2.1234 1.1492 1.0667 1.0450 1.0994 0.9870 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75755 0.17710 0.58045 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0385 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9630 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49486 -0.83002 1.32488 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813268 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21714 2.61456 0.45298 -0.23584 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79155 -0.81446 4.41086 4.38069 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903331885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137328799 Ry :2S 001: 2S -59.077118464 Ry :2PP001: 2P* -50.878422495 Ry :2P 001: 2P -49.963278862 Ry :3S 001: 3S -5.841589019 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137155842 Ry :2S 002: 2S -59.076881975 Ry :2PP002: 2P* -50.878195135 Ry :2P 002: 2P -49.963050712 Ry :3S 002: 3S -5.841284632 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.853 391.853 -0.291 0.000 :1S 003: 1S -858.597078137 Ry :2S 003: 2S -108.076717478 Ry :2PP003: 2P* -96.557208966 Ry :2P 003: 2P -93.875442685 Ry :3S 003: 3S -12.950696978 Ry :3PP003: 3P* -9.080286897 Ry :3P 003: 3P -8.710291962 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446560408 Ry :2S 004: 2S -430.952737054 Ry :2PP004: 2P* -406.070681137 Ry :2P 004: 2P -378.049451304 Ry :3S 004: 3S -90.137601402 Ry :3PP004: 3P* -79.675158674 Ry :3P 004: 3P -74.261693895 Ry :3DD004: 3D* -55.838556308 Ry :3D 004: 3D -54.683260511 Ry :4S 004: 4S -16.850032201 Ry :4PP004: 4P* -13.046532690 Ry :4P 004: 4P -11.909052595 Ry :4DD004: 4D* -5.687767953 Ry :4D 004: 4D -5.494670471 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099292 0.000000 14798.371758 14804.471050 :RTO002: 2 6.097593 0.000000 14798.373174 14804.470767 :RTO003: 3 40.478654 0.000000 34820.808629 34861.287283 :RTO004: 4 272.512810 0.000000 320142.191134 320414.703944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4288951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0425995 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122864 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98905 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4052021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132169 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0111949 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008537 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004679 :DIS : CHARGE DISTANCE ( 0.0111949 for atom 2 spin 1) 0.0029931 :BIG check (qbig,qrms,qtot) 0.373D-02 0.360D-02 0.299D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56550 DISTAN 0.127D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.484D-01 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.262D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Bounds 0.100D+00 0.200D+00 0.222D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.622 RED ****** PRED 0.145 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.450D-02 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.266D-02 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.451D-03 |PRATT|= 0.123D-01 ANGLE= 91.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4054036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131933 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95162610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.941 -66.938 0.597 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.597 0.000 -66.938 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.597000000 0.000000000 -66.938000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51303E+00 :EFG001: EFG = 0.99096 *10**21 V / m**2 V20 TOT/SRF= 0.85819 -0.02733 V22 TOT/SRF= -0.36252 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85800 0.00000 0.00000 -0.85800 0.00000 0.00000 0.00000 -0.13296 0.00000 0.00000 -0.13296 0.00000 0.00000 0.00000 0.99096 0.00000 0.00000 0.99096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73165 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51322E+00 :EFG002: EFG = 0.94555 *10**21 V / m**2 V20 TOT/SRF= 0.81887 -0.02739 V22 TOT/SRF= -0.28864 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76141 0.00000 0.00000 -0.76141 0.00000 0.00000 0.00000 -0.18413 0.00000 0.00000 -0.18413 0.00000 0.00000 0.00000 0.94555 0.00000 0.00000 0.94555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61053 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29393E+00 :EFG003: EFG = 0.45972 *10**21 V / m**2 V20 TOT/SRF= -0.21434 0.00124 V22 TOT/SRF= -0.33576 -0.00622 V22M TOT/SRF= 0.01187 -0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21201 0.01187 0.00000 -0.21222 0.00000 0.00000 0.01187 0.45951 0.00000 0.00000 0.45972 0.00000 0.00000 0.00000 -0.24750 0.00000 0.00000 -0.24750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0177 0.0000 -0.0177 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07675 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17326E+00 :EFG004: EFG = -8.79915 *10**21 V / m**2 V20 TOT/SRF= 3.82604 0.02138 V22 TOT/SRF= -6.59017 -0.03661 V22M TOT/SRF= 0.01481 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79914 0.01481 0.00000 -8.79915 0.00000 0.00000 0.01481 4.38120 0.00000 0.00000 4.38122 0.00000 0.00000 0.00000 4.41794 0.00000 0.00000 4.41794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.821 -458.820 0.876 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744504E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756518E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428422E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146162E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146162E-04 :DEN : DENSITY INTEGRALS = -24452.63148170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13396 -0.35607 -0.77788 v5,v5c,v5x -1.13396 -0.35607 -0.77788 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3832980 -3.3825379 -3.3813859 -3.3807531 -3.3775248 :EIG00006: -3.3768797 -3.3755915 -3.3751084 -3.3725051 -3.3719244 :EIG00011: -3.3717544 -3.3712125 -2.0353976 -2.0353150 -2.0352060 :EIG00016: -2.0351804 -2.0351740 -2.0350979 -2.0350341 -2.0350309 :EIG00021: -2.0350204 -2.0350143 -2.0347980 -2.0347954 -2.0343101 :EIG00026: -2.0343016 -2.0342352 -2.0340989 -2.0340388 -2.0339975 :EIG00031: -2.0339178 -2.0338971 -1.4886355 -1.4790844 -0.4314683 :EIG00036: -0.4308984 -0.4259015 -0.3863691 -0.3807021 -0.3806787 :EIG00041: -0.3412454 -0.2412192 -0.2238486 -0.2039704 0.1552262 :EIG00046: 0.1715021 0.1819937 0.2746694 0.2866203 0.2880268 :EIG00051: 0.2954329 0.2990101 0.3262540 0.3388219 0.3547783 :EIG00056: 0.3550314 0.3708606 0.3718468 0.3842145 0.3884720 :EIG00061: 0.4293889 0.4313471 0.4345609 0.4411034 0.4533990 :EIG00066: 0.4554892 0.4730571 0.4735866 0.4924556 0.4935653 :EIG00071: 0.5153630 0.5367629 0.5463563 0.5877533 0.6939138 :EIG00076: 0.7002217 0.7012105 0.7535982 0.7668304 0.8227468 :EIG00081: 0.8279238 0.8538336 0.8792530 0.9338269 0.9340741 :EIG00086: 0.9367119 0.9401599 0.9512336 0.9722665 0.9805420 :EIG00091: 1.0269431 1.0992114 1.0993135 1.1022095 1.1050552 :EIG00096: 1.1238710 1.1331643 1.1534559 1.1543988 1.1560710 :EIG00101: 1.1594794 1.1618264 1.1618520 1.1739220 1.1775531 :EIG00106: 1.1805262 1.1885978 1.2079654 1.2082296 1.2375313 :EIG00111: 1.2601667 1.2724870 1.3125797 1.3773746 1.3773794 :EIG00116: 1.4448227 1.4463257 1.4819579 1.5003207 1.5056756 :EIG00121: 1.5094806 1.5305973 1.5421670 1.5606093 1.5609310 :EIG00126: 1.5633728 1.6003163 1.6137558 1.6340041 1.6396286 :EIG00131: 1.7235000 1.7307159 1.7603600 1.7958837 1.8688422 :EIG00136: 1.8799036 1.9234850 1.9351829 1.9369446 1.9978184 :EIG00141: 1.9979687 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387511 0.417815 2.00000000 :BAN00061: 61 0.400099 0.432724 2.00000000 :BAN00062: 62 0.414680 0.435426 2.00000000 :BAN00063: 63 0.416937 0.449854 2.00000000 :BAN00064: 64 0.418140 0.455173 2.00000000 :BAN00065: 65 0.425897 0.469883 2.00000000 :BAN00066: 66 0.427362 0.473144 2.00000000 :BAN00067: 67 0.437305 0.480350 2.00000000 :BAN00068: 68 0.437897 0.496094 1.93502029 :BAN00069: 69 0.478317 0.569803 0.06310028 :BAN00070: 70 0.483778 0.574637 0.00187943 :BAN00071: 71 0.508343 0.598858 0.00000000 :BAN00072: 72 0.515346 0.605027 0.00000000 :BAN00073: 73 0.536277 0.632188 0.00000000 :BAN00074: 74 0.546403 0.634520 0.00000000 :BAN00075: 75 0.585435 0.693914 0.00000000 Energy to separate low and high energystates: 0.10523 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48452 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57412 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3473 0.0264 2.1515 2.1555 2.1234 1.1492 1.0667 1.0450 1.0994 0.9870 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75833 0.17762 0.58071 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0385 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9630 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49508 -0.83012 1.32520 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813275 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21722 2.61456 0.45300 -0.23579 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060078 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79164 -0.81439 4.41093 4.38072 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902845118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137327402 Ry :2S 001: 2S -59.077114204 Ry :2PP001: 2P* -50.878418657 Ry :2P 001: 2P -49.963274989 Ry :3S 001: 3S -5.841583919 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137150513 Ry :2S 002: 2S -59.076875931 Ry :2PP002: 2P* -50.878189268 Ry :2P 002: 2P -49.963044833 Ry :3S 002: 3S -5.841278457 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.864 391.864 -0.284 0.000 :1S 003: 1S -858.597078844 Ry :2S 003: 2S -108.076717836 Ry :2PP003: 2P* -96.557209393 Ry :2P 003: 2P -93.875443104 Ry :3S 003: 3S -12.950696751 Ry :3PP003: 3P* -9.080286670 Ry :3P 003: 3P -8.710291727 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446559145 Ry :2S 004: 2S -430.952735260 Ry :2PP004: 2P* -406.070679485 Ry :2P 004: 2P -378.049449604 Ry :3S 004: 3S -90.137597961 Ry :3PP004: 3P* -79.675155314 Ry :3P 004: 3P -74.261690454 Ry :3DD004: 3D* -55.838553117 Ry :3D 004: 3D -54.683257291 Ry :4S 004: 4S -16.850027261 Ry :4PP004: 4P* -13.046527710 Ry :4P 004: 4P -11.909047553 Ry :4DD004: 4D* -5.687762811 Ry :4D 004: 4D -5.494665311 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099293 0.000000 14798.371784 14804.471077 :RTO002: 2 6.097588 0.000000 14798.373161 14804.470750 :RTO003: 3 40.478732 0.000000 34820.808644 34861.287376 :RTO004: 4 272.512781 0.000000 320142.191363 320414.704144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4288979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0425787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122939 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98905 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4054036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131933 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0112134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008212 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004594 :DIS : CHARGE DISTANCE ( 0.0112134 for atom 2 spin 1) 0.0029855 :BIG check (qbig,qrms,qtot) 0.374D-02 0.360D-02 0.299D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56534 DISTAN 0.127D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.485D-01 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.279D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Bounds 0.999D-01 0.200D+00 0.342D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 2.787 RED 1.001 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.293D-02 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.282D-02 ANGLE= 123.3 DEGREES :DIRB : |BROYD|= 0.554D-03 |PRATT|= 0.124D-01 ANGLE= 100.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4051558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565356 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132193 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95162280 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.959 -66.956 0.592 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.592 0.000 -66.956 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.592000000 0.000000000 -66.956000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51302E+00 :EFG001: EFG = 0.99025 *10**21 V / m**2 V20 TOT/SRF= 0.85758 -0.02733 V22 TOT/SRF= -0.36336 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85849 0.00000 0.00000 -0.85849 0.00000 0.00000 0.00000 -0.13176 0.00000 0.00000 -0.13176 0.00000 0.00000 0.00000 0.99025 0.00000 0.00000 0.99025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73388 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94571 *10**21 V / m**2 V20 TOT/SRF= 0.81901 -0.02739 V22 TOT/SRF= -0.28885 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76171 0.00000 0.00000 -0.76171 0.00000 0.00000 0.00000 -0.18400 0.00000 0.00000 -0.18400 0.00000 0.00000 0.00000 0.94571 0.00000 0.00000 0.94571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61087 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45979 *10**21 V / m**2 V20 TOT/SRF= -0.21423 0.00124 V22 TOT/SRF= -0.33588 -0.00623 V22M TOT/SRF= 0.01237 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21219 0.01237 0.00000 -0.21242 0.00000 0.00000 0.01237 0.45956 0.00000 0.00000 0.45979 0.00000 0.00000 0.00000 -0.24737 0.00000 0.00000 -0.24737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0184 0.0000 -0.0184 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.07601 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79750 *10**21 V / m**2 V20 TOT/SRF= 3.82531 0.02138 V22 TOT/SRF= -6.58894 -0.03660 V22M TOT/SRF= 0.01335 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79749 0.01335 0.00000 -8.79750 0.00000 0.00000 0.01335 4.38040 0.00000 0.00000 4.38041 0.00000 0.00000 0.00000 4.41709 0.00000 0.00000 4.41709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.894 -458.894 0.919 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756391E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428380E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146211E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146211E-04 :DEN : DENSITY INTEGRALS = -24452.62963504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35606 -0.35606 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60334 -0.60334 :VZERO:v0,v0c,v0x -1.13394 -0.35606 -0.77788 v5,v5c,v5x -1.13394 -0.35606 -0.77788 :VZERY:v0,v0c,v0x -1.41267 -0.60334 -0.80933 v5,v5c,v5x -1.41267 -0.60334 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833073 -3.3825439 -3.3813901 -3.3807573 -3.3775344 :EIG00006: -3.3768854 -3.3755957 -3.3751126 -3.3725127 -3.3719321 :EIG00011: -3.3717611 -3.3712191 -2.0354058 -2.0353231 -2.0352142 :EIG00016: -2.0351886 -2.0351822 -2.0351061 -2.0350422 -2.0350391 :EIG00021: -2.0350285 -2.0350224 -2.0348063 -2.0348036 -2.0343184 :EIG00026: -2.0343099 -2.0342434 -2.0341072 -2.0340469 -2.0340056 :EIG00031: -2.0339259 -2.0339052 -1.4886408 -1.4790897 -0.4314737 :EIG00036: -0.4309044 -0.4259080 -0.3863753 -0.3807073 -0.3806846 :EIG00041: -0.3412529 -0.2412264 -0.2238559 -0.2039775 0.1552182 :EIG00046: 0.1714952 0.1819866 0.2746626 0.2866119 0.2880205 :EIG00051: 0.2954262 0.2990027 0.3262478 0.3388145 0.3547707 :EIG00056: 0.3550242 0.3708540 0.3718389 0.3842080 0.3884637 :EIG00061: 0.4293816 0.4313403 0.4345534 0.4410968 0.4533906 :EIG00066: 0.4554836 0.4730510 0.4735796 0.4924478 0.4935590 :EIG00071: 0.5153572 0.5367572 0.5463491 0.5877460 0.6939069 :EIG00076: 0.7002140 0.7012042 0.7535903 0.7668235 0.8227399 :EIG00081: 0.8279163 0.8538257 0.8792453 0.9338197 0.9340676 :EIG00086: 0.9367051 0.9401529 0.9512275 0.9722596 0.9805340 :EIG00091: 1.0269362 1.0992055 1.0993080 1.1022039 1.1050472 :EIG00096: 1.1238653 1.1331586 1.1534504 1.1543926 1.1560659 :EIG00101: 1.1594735 1.1618205 1.1618463 1.1739160 1.1775480 :EIG00106: 1.1805209 1.1885920 1.2079580 1.2082227 1.2375250 :EIG00111: 1.2601593 1.2724795 1.3125729 1.3773677 1.3773727 :EIG00116: 1.4448154 1.4463180 1.4819508 1.5003131 1.5056679 :EIG00121: 1.5094729 1.5305892 1.5421596 1.5606017 1.5609242 :EIG00126: 1.5633653 1.6003086 1.6137480 1.6339958 1.6396212 :EIG00131: 1.7234923 1.7307084 1.7603516 1.7958756 1.8688337 :EIG00136: 1.8798952 1.9234770 1.9351747 1.9369371 1.9978101 :EIG00141: 1.9979609 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387505 0.417808 2.00000000 :BAN00061: 61 0.400092 0.432717 2.00000000 :BAN00062: 62 0.414674 0.435418 2.00000000 :BAN00063: 63 0.416930 0.449848 2.00000000 :BAN00064: 64 0.418135 0.455167 2.00000000 :BAN00065: 65 0.425890 0.469876 2.00000000 :BAN00066: 66 0.427355 0.473138 2.00000000 :BAN00067: 67 0.437297 0.480343 2.00000000 :BAN00068: 68 0.437890 0.496088 1.93502076 :BAN00069: 69 0.478310 0.569796 0.06315207 :BAN00070: 70 0.483771 0.574630 0.00182718 :BAN00071: 71 0.508336 0.598852 0.00000000 :BAN00072: 72 0.515341 0.605021 0.00000000 :BAN00073: 73 0.536270 0.632181 0.00000000 :BAN00074: 74 0.546397 0.634513 0.00000000 :BAN00075: 75 0.585428 0.693907 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3474 0.0264 2.1515 2.1555 2.1234 1.1492 1.0667 1.0450 1.0994 0.9870 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75711 0.17649 0.58061 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0385 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9630 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49464 -0.83015 1.32479 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813275 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21721 2.61429 0.45297 -0.23575 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060076 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79150 -0.81430 4.41079 4.38071 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903813550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137324457 Ry :2S 001: 2S -59.077117544 Ry :2PP001: 2P* -50.878421131 Ry :2P 001: 2P -49.963277537 Ry :3S 001: 3S -5.841591898 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137155169 Ry :2S 002: 2S -59.076878440 Ry :2PP002: 2P* -50.878191970 Ry :2P 002: 2P -49.963047517 Ry :3S 002: 3S -5.841283055 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.908 391.908 -0.311 0.000 :1S 003: 1S -858.597092436 Ry :2S 003: 2S -108.076729989 Ry :2PP003: 2P* -96.557221813 Ry :2P 003: 2P -93.875455488 Ry :3S 003: 3S -12.950705150 Ry :3PP003: 3P* -9.080295032 Ry :3P 003: 3P -8.710300014 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446553970 Ry :2S 004: 2S -430.952731248 Ry :2PP004: 2P* -406.070675196 Ry :2P 004: 2P -378.049445409 Ry :3S 004: 3S -90.137596817 Ry :3PP004: 3P* -79.675154025 Ry :3P 004: 3P -74.261689316 Ry :3DD004: 3D* -55.838551554 Ry :3D 004: 3D -54.683255781 Ry :4S 004: 4S -16.850029613 Ry :4PP004: 4P* -13.046530181 Ry :4P 004: 4P -11.909050195 Ry :4DD004: 4D* -5.687765765 Ry :4D 004: 4D -5.494668317 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099298 0.000000 14798.371663 14804.470961 :RTO002: 2 6.097595 0.000000 14798.373156 14804.470750 :RTO003: 3 40.478708 0.000000 34820.808771 34861.287479 :RTO004: 4 272.512659 0.000000 320142.190871 320414.703530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4289115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0425337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122939 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98903 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4051558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565356 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132193 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015732 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0112563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008525 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004765 :DIS : CHARGE DISTANCE ( 0.0112563 for atom 2 spin 1) 0.0030022 :BIG check (qbig,qrms,qtot) 0.375D-02 0.362D-02 0.300D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56529 DISTAN 0.127D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.487D-01 % :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Bounds 0.995D-01 0.200D+00 0.306D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 2.899 RED 1.004 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.995D-01 0.327D-02 :DIRP : |BROYD|= 0.394D-04 |PRATT|= 0.294D-02 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.645D-04 |PRATT|= 0.124D-01 ANGLE= 73.0 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4051894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565312 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132172 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95162103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.989 -66.986 0.608 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.608 0.000 -66.986 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.608000000 0.000000000 -66.986000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51302E+00 :EFG001: EFG = 0.99024 *10**21 V / m**2 V20 TOT/SRF= 0.85757 -0.02732 V22 TOT/SRF= -0.36346 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85858 0.00000 0.00000 -0.85858 0.00000 0.00000 0.00000 -0.13166 0.00000 0.00000 -0.13166 0.00000 0.00000 0.00000 0.99024 0.00000 0.00000 0.99024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73409 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94581 *10**21 V / m**2 V20 TOT/SRF= 0.81910 -0.02738 V22 TOT/SRF= -0.28890 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76181 0.00000 0.00000 -0.76181 0.00000 0.00000 0.00000 -0.18400 0.00000 0.00000 -0.18400 0.00000 0.00000 0.00000 0.94581 0.00000 0.00000 0.94581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61091 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45979 *10**21 V / m**2 V20 TOT/SRF= -0.21426 0.00124 V22 TOT/SRF= -0.33586 -0.00623 V22M TOT/SRF= 0.01239 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21215 0.01239 0.00000 -0.21238 0.00000 0.00000 0.01239 0.45956 0.00000 0.00000 0.45979 0.00000 0.00000 0.00000 -0.24741 0.00000 0.00000 -0.24741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0184 0.0000 -0.0184 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.07618 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79793 *10**21 V / m**2 V20 TOT/SRF= 3.82551 0.02138 V22 TOT/SRF= -6.58926 -0.03660 V22M TOT/SRF= 0.01349 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79792 0.01349 0.00000 -8.79793 0.00000 0.00000 0.01349 4.38059 0.00000 0.00000 4.38061 0.00000 0.00000 0.00000 4.41732 0.00000 0.00000 4.41732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.882 -458.881 0.925 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756410E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428400E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146167E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146167E-04 :DEN : DENSITY INTEGRALS = -24452.62985253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35606 -0.35606 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60334 -0.60334 :VZERO:v0,v0c,v0x -1.13395 -0.35606 -0.77788 v5,v5c,v5x -1.13395 -0.35606 -0.77788 :VZERY:v0,v0c,v0x -1.41267 -0.60334 -0.80933 v5,v5c,v5x -1.41267 -0.60334 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833078 -3.3825440 -3.3813902 -3.3807574 -3.3775350 :EIG00006: -3.3768855 -3.3755958 -3.3751127 -3.3725132 -3.3719326 :EIG00011: -3.3717613 -3.3712193 -2.0354038 -2.0353210 -2.0352121 :EIG00016: -2.0351865 -2.0351801 -2.0351041 -2.0350401 -2.0350370 :EIG00021: -2.0350264 -2.0350203 -2.0348042 -2.0348015 -2.0343163 :EIG00026: -2.0343078 -2.0342413 -2.0341051 -2.0340448 -2.0340036 :EIG00031: -2.0339238 -2.0339031 -1.4886412 -1.4790901 -0.4314738 :EIG00036: -0.4309046 -0.4259078 -0.3863753 -0.3807075 -0.3806849 :EIG00041: -0.3412513 -0.2412249 -0.2238543 -0.2039761 0.1552194 :EIG00046: 0.1714962 0.1819878 0.2746634 0.2866125 0.2880212 :EIG00051: 0.2954272 0.2990038 0.3262483 0.3388154 0.3547717 :EIG00056: 0.3550252 0.3708546 0.3718392 0.3842084 0.3884640 :EIG00061: 0.4293818 0.4313417 0.4345536 0.4410972 0.4533905 :EIG00066: 0.4554837 0.4730510 0.4735801 0.4924481 0.4935594 :EIG00071: 0.5153573 0.5367575 0.5463493 0.5877464 0.6939080 :EIG00076: 0.7002146 0.7012049 0.7535914 0.7668241 0.8227404 :EIG00081: 0.8279168 0.8538265 0.8792462 0.9338202 0.9340682 :EIG00086: 0.9367057 0.9401535 0.9512276 0.9722602 0.9805349 :EIG00091: 1.0269364 1.0992054 1.0993079 1.1022037 1.1050481 :EIG00096: 1.1238652 1.1331584 1.1534501 1.1543927 1.1560655 :EIG00101: 1.1594734 1.1618204 1.1618463 1.1739162 1.1775477 :EIG00106: 1.1805205 1.1885918 1.2079590 1.2082238 1.2375251 :EIG00111: 1.2601602 1.2724805 1.3125736 1.3773684 1.3773734 :EIG00116: 1.4448163 1.4463191 1.4819519 1.5003142 1.5056687 :EIG00121: 1.5094741 1.5305902 1.5421606 1.5606022 1.5609247 :EIG00126: 1.5633664 1.6003098 1.6137485 1.6339971 1.6396227 :EIG00131: 1.7234932 1.7307090 1.7603524 1.7958769 1.8688349 :EIG00136: 1.8798964 1.9234778 1.9351759 1.9369380 1.9978111 :EIG00141: 1.9979619 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387505 0.417808 2.00000000 :BAN00061: 61 0.400092 0.432717 2.00000000 :BAN00062: 62 0.414674 0.435419 2.00000000 :BAN00063: 63 0.416930 0.449848 2.00000000 :BAN00064: 64 0.418135 0.455167 2.00000000 :BAN00065: 65 0.425891 0.469877 2.00000000 :BAN00066: 66 0.427355 0.473138 2.00000000 :BAN00067: 67 0.437298 0.480343 2.00000000 :BAN00068: 68 0.437890 0.496088 1.93502102 :BAN00069: 69 0.478310 0.569796 0.06315209 :BAN00070: 70 0.483771 0.574630 0.00182689 :BAN00071: 71 0.508336 0.598852 0.00000000 :BAN00072: 72 0.515341 0.605021 0.00000000 :BAN00073: 73 0.536270 0.632182 0.00000000 :BAN00074: 74 0.546397 0.634514 0.00000000 :BAN00075: 75 0.585428 0.693908 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3474 0.0264 2.1515 2.1555 2.1234 1.1492 1.0667 1.0450 1.0994 0.9871 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75702 0.17644 0.58058 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0385 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9630 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49457 -0.83016 1.32473 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813271 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21719 2.61425 0.45295 -0.23576 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060077 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79154 -0.81427 4.41080 4.38074 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903697176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137325466 Ry :2S 001: 2S -59.077118742 Ry :2PP001: 2P* -50.878422322 Ry :2P 001: 2P -49.963278729 Ry :3S 001: 3S -5.841592505 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137156622 Ry :2S 002: 2S -59.076879261 Ry :2PP002: 2P* -50.878192891 Ry :2P 002: 2P -49.963048430 Ry :3S 002: 3S -5.841283069 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.902 391.901 -0.314 0.000 :1S 003: 1S -858.597089554 Ry :2S 003: 2S -108.076727217 Ry :2PP003: 2P* -96.557219014 Ry :2P 003: 2P -93.875452693 Ry :3S 003: 3S -12.950703011 Ry :3PP003: 3P* -9.080292901 Ry :3P 003: 3P -8.710297898 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446554014 Ry :2S 004: 2S -430.952731428 Ry :2PP004: 2P* -406.070675350 Ry :2P 004: 2P -378.049445571 Ry :3S 004: 3S -90.137597184 Ry :3PP004: 3P* -79.675154383 Ry :3P 004: 3P -74.261689684 Ry :3DD004: 3D* -55.838551898 Ry :3D 004: 3D -54.683256128 Ry :4S 004: 4S -16.850030195 Ry :4PP004: 4P* -13.046530768 Ry :4P 004: 4P -11.909050789 Ry :4DD004: 4D* -5.687766361 Ry :4D 004: 4D -5.494668914 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099296 0.000000 14798.371677 14804.470973 :RTO002: 2 6.097593 0.000000 14798.373179 14804.470772 :RTO003: 3 40.478692 0.000000 34820.808751 34861.287443 :RTO004: 4 272.512707 0.000000 320142.190839 320414.703545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4288946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0425343 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98903 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4051894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565312 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132172 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0112528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008532 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004728 :DIS : CHARGE DISTANCE ( 0.0112528 for atom 2 spin 1) 0.0029986 :BIG check (qbig,qrms,qtot) 0.375D-02 0.362D-02 0.300D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56533 DISTAN 0.127D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.486D-01 % :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.333D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Bounds 0.995D-01 0.200D+00 0.473D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.328 RED 1.000 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.995D-01 0.211D-02 :DIRP : |BROYD|= 0.312D-03 |PRATT|= 0.338D-02 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.372D-03 |PRATT|= 0.125D-01 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4053172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132066 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95162441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.983 -66.980 0.611 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.611 0.000 -66.980 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.611000000 0.000000000 -66.980000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51303E+00 :EFG001: EFG = 0.99031 *10**21 V / m**2 V20 TOT/SRF= 0.85763 -0.02732 V22 TOT/SRF= -0.36304 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85819 0.00000 0.00000 -0.85819 0.00000 0.00000 0.00000 -0.13212 0.00000 0.00000 -0.13212 0.00000 0.00000 0.00000 0.99031 0.00000 0.00000 0.99031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73318 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51322E+00 :EFG002: EFG = 0.94568 *10**21 V / m**2 V20 TOT/SRF= 0.81898 -0.02738 V22 TOT/SRF= -0.28895 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76179 0.00000 0.00000 -0.76179 0.00000 0.00000 0.00000 -0.18389 0.00000 0.00000 -0.18389 0.00000 0.00000 0.00000 0.94568 0.00000 0.00000 0.94568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61109 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29393E+00 :EFG003: EFG = 0.45967 *10**21 V / m**2 V20 TOT/SRF= -0.21423 0.00124 V22 TOT/SRF= -0.33576 -0.00622 V22M TOT/SRF= 0.01227 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21208 0.01227 0.00000 -0.21230 0.00000 0.00000 0.01227 0.45945 0.00000 0.00000 0.45967 0.00000 0.00000 0.00000 -0.24737 0.00000 0.00000 -0.24737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0183 0.0000 -0.0183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07630 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79712 *10**21 V / m**2 V20 TOT/SRF= 3.82504 0.02138 V22 TOT/SRF= -6.58872 -0.03661 V22M TOT/SRF= 0.01310 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79710 0.01310 0.00000 -8.79712 0.00000 0.00000 0.01310 4.38033 0.00000 0.00000 4.38034 0.00000 0.00000 0.00000 4.41677 0.00000 0.00000 4.41677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00414 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.777 -458.776 0.901 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756366E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428469E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146462E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146462E-04 :DEN : DENSITY INTEGRALS = -24452.63058768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13396 -0.35607 -0.77789 v5,v5c,v5x -1.13396 -0.35607 -0.77789 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833056 -3.3825454 -3.3813907 -3.3807580 -3.3775324 :EIG00006: -3.3768873 -3.3755964 -3.3751133 -3.3725113 -3.3719305 :EIG00011: -3.3717628 -3.3712209 -2.0353971 -2.0353143 -2.0352054 :EIG00016: -2.0351799 -2.0351734 -2.0350974 -2.0350335 -2.0350304 :EIG00021: -2.0350198 -2.0350137 -2.0347975 -2.0347949 -2.0343096 :EIG00026: -2.0343011 -2.0342346 -2.0340984 -2.0340382 -2.0339969 :EIG00031: -2.0339172 -2.0338965 -1.4886407 -1.4790896 -0.4314728 :EIG00036: -0.4309035 -0.4259054 -0.3863736 -0.3807067 -0.3806839 :EIG00041: -0.3412454 -0.2412193 -0.2238485 -0.2039711 0.1552247 :EIG00046: 0.1715005 0.1819927 0.2746669 0.2866161 0.2880241 :EIG00051: 0.2954316 0.2990085 0.3262501 0.3388195 0.3547762 :EIG00056: 0.3550295 0.3708576 0.3718413 0.3842102 0.3884670 :EIG00061: 0.4293839 0.4313467 0.4345554 0.4410992 0.4533922 :EIG00066: 0.4554843 0.4730520 0.4735829 0.4924510 0.4935617 :EIG00071: 0.5153577 0.5367585 0.5463506 0.5877495 0.6939122 :EIG00076: 0.7002182 0.7012080 0.7535967 0.7668274 0.8227437 :EIG00081: 0.8279203 0.8538305 0.8792506 0.9338239 0.9340717 :EIG00086: 0.9367094 0.9401568 0.9512297 0.9722637 0.9805394 :EIG00091: 1.0269387 1.0992064 1.0993089 1.1022053 1.1050529 :EIG00096: 1.1238662 1.1331592 1.1534503 1.1543941 1.1560657 :EIG00101: 1.1594743 1.1618218 1.1618475 1.1739189 1.1775478 :EIG00106: 1.1805204 1.1885922 1.2079637 1.2082285 1.2375268 :EIG00111: 1.2601642 1.2724851 1.3125772 1.3773718 1.3773768 :EIG00116: 1.4448203 1.4463242 1.4819570 1.5003193 1.5056728 :EIG00121: 1.5094795 1.5305949 1.5421654 1.5606054 1.5609277 :EIG00126: 1.5633712 1.6003149 1.6137515 1.6340025 1.6396286 :EIG00131: 1.7234978 1.7307129 1.7603571 1.7958822 1.8688404 :EIG00136: 1.8799015 1.9234818 1.9351812 1.9369424 1.9978164 :EIG00141: 1.9979671 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387507 0.417810 2.00000000 :BAN00061: 61 0.400094 0.432718 2.00000000 :BAN00062: 62 0.414674 0.435421 2.00000000 :BAN00063: 63 0.416932 0.449849 2.00000000 :BAN00064: 64 0.418136 0.455168 2.00000000 :BAN00065: 65 0.425892 0.469879 2.00000000 :BAN00066: 66 0.427356 0.473139 2.00000000 :BAN00067: 67 0.437299 0.480345 2.00000000 :BAN00068: 68 0.437892 0.496091 1.93502180 :BAN00069: 69 0.478313 0.569799 0.06315156 :BAN00070: 70 0.483774 0.574633 0.00182664 :BAN00071: 71 0.508339 0.598855 0.00000000 :BAN00072: 72 0.515341 0.605024 0.00000000 :BAN00073: 73 0.536271 0.632185 0.00000000 :BAN00074: 74 0.546399 0.634517 0.00000000 :BAN00075: 75 0.585430 0.693912 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3474 0.0264 2.1515 2.1555 2.1234 1.1492 1.0667 1.0450 1.0994 0.9870 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75753 0.17691 0.58062 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0386 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9631 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49462 -0.83010 1.32472 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813263 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21708 2.61453 0.45294 -0.23585 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79161 -0.81440 4.41085 4.38076 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903223286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137326029 Ry :2S 001: 2S -59.077118425 Ry :2PP001: 2P* -50.878422122 Ry :2P 001: 2P -49.963278518 Ry :3S 001: 3S -5.841590016 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137159857 Ry :2S 002: 2S -59.076884317 Ry :2PP002: 2P* -50.878197722 Ry :2P 002: 2P -49.963053279 Ry :3S 002: 3S -5.841286074 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.844 391.844 -0.301 0.000 :1S 003: 1S -858.597078975 Ry :2S 003: 2S -108.076717494 Ry :2PP003: 2P* -96.557209106 Ry :2P 003: 2P -93.875442810 Ry :3S 003: 3S -12.950696258 Ry :3PP003: 3P* -9.080286163 Ry :3P 003: 3P -8.710291214 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446558332 Ry :2S 004: 2S -430.952735458 Ry :2PP004: 2P* -406.070679444 Ry :2P 004: 2P -378.049449644 Ry :3S 004: 3S -90.137600564 Ry :3PP004: 3P* -79.675157797 Ry :3P 004: 3P -74.261693059 Ry :3DD004: 3D* -55.838555372 Ry :3D 004: 3D -54.683259589 Ry :4S 004: 4S -16.850032319 Ry :4PP004: 4P* -13.046532828 Ry :4P 004: 4P -11.909052768 Ry :4DD004: 4D* -5.687768152 Ry :4D 004: 4D -5.494670677 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099283 0.000000 14798.371734 14804.471017 :RTO002: 2 6.097596 0.000000 14798.373219 14804.470815 :RTO003: 3 40.478675 0.000000 34820.808663 34861.287337 :RTO004: 4 272.512903 0.000000 320142.191000 320414.703903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4288276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0426326 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122808 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98906 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4053172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132066 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015727 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0111601 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008495 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004602 :DIS : CHARGE DISTANCE ( 0.0111601 for atom 2 spin 1) 0.0029784 :BIG check (qbig,qrms,qtot) 0.372D-02 0.359D-02 0.298D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56571 DISTAN 0.126D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.483D-01 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.352D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.520 RED 0.992 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.593D-03 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.356D-02 ANGLE= 144.9 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.126D-01 ANGLE= 103.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4052333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565257 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95163674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.935 -66.932 0.600 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.600 0.000 -66.932 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.600000000 0.000000000 -66.932000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51303E+00 :EFG001: EFG = 0.99057 *10**21 V / m**2 V20 TOT/SRF= 0.85786 -0.02733 V22 TOT/SRF= -0.36276 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85804 0.00000 0.00000 -0.85804 0.00000 0.00000 0.00000 -0.13253 0.00000 0.00000 -0.13253 0.00000 0.00000 0.00000 0.99057 0.00000 0.00000 0.99057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73242 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94542 *10**21 V / m**2 V20 TOT/SRF= 0.81876 -0.02739 V22 TOT/SRF= -0.28873 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76144 0.00000 0.00000 -0.76144 0.00000 0.00000 0.00000 -0.18398 0.00000 0.00000 -0.18398 0.00000 0.00000 0.00000 0.94542 0.00000 0.00000 0.94542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61081 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45968 *10**21 V / m**2 V20 TOT/SRF= -0.21415 0.00124 V22 TOT/SRF= -0.33582 -0.00622 V22M TOT/SRF= 0.01212 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21218 0.01212 0.00000 -0.21240 0.00000 0.00000 0.01212 0.45946 0.00000 0.00000 0.45968 0.00000 0.00000 0.00000 -0.24727 0.00000 0.00000 -0.24727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0180 0.0000 -0.0180 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07586 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79583 *10**21 V / m**2 V20 TOT/SRF= 3.82443 0.02138 V22 TOT/SRF= -6.58778 -0.03661 V22M TOT/SRF= 0.01280 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79582 0.01280 0.00000 -8.79583 0.00000 0.00000 0.01280 4.37974 0.00000 0.00000 4.37976 0.00000 0.00000 0.00000 4.41607 0.00000 0.00000 4.41607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.780 -458.779 0.888 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756326E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428417E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146624E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146624E-04 :DEN : DENSITY INTEGRALS = -24452.63047901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13395 -0.35607 -0.77788 v5,v5c,v5x -1.13395 -0.35607 -0.77788 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833042 -3.3825443 -3.3813905 -3.3807577 -3.3775310 :EIG00006: -3.3768862 -3.3755961 -3.3751130 -3.3725106 -3.3719299 :EIG00011: -3.3717616 -3.3712197 -2.0353976 -2.0353149 -2.0352060 :EIG00016: -2.0351804 -2.0351740 -2.0350979 -2.0350341 -2.0350309 :EIG00021: -2.0350204 -2.0350143 -2.0347980 -2.0347954 -2.0343102 :EIG00026: -2.0343017 -2.0342352 -2.0340990 -2.0340387 -2.0339975 :EIG00031: -2.0339178 -2.0338970 -1.4886409 -1.4790898 -0.4314734 :EIG00036: -0.4309038 -0.4259064 -0.3863743 -0.3807072 -0.3806841 :EIG00041: -0.3412478 -0.2412215 -0.2238507 -0.2039730 0.1552227 :EIG00046: 0.1714985 0.1819906 0.2746657 0.2866156 0.2880230 :EIG00051: 0.2954297 0.2990067 0.3262494 0.3388182 0.3547747 :EIG00056: 0.3550280 0.3708564 0.3718411 0.3842097 0.3884668 :EIG00061: 0.4293836 0.4313444 0.4345553 0.4410988 0.4533930 :EIG00066: 0.4554843 0.4730523 0.4735822 0.4924507 0.4935610 :EIG00071: 0.5153578 0.5367582 0.5463506 0.5877480 0.6939106 :EIG00076: 0.7002175 0.7012068 0.7535945 0.7668261 0.8227424 :EIG00081: 0.8279190 0.8538290 0.8792490 0.9338225 0.9340700 :EIG00086: 0.9367079 0.9401552 0.9512288 0.9722622 0.9805379 :EIG00091: 1.0269376 1.0992059 1.0993082 1.1022047 1.1050512 :EIG00096: 1.1238656 1.1331587 1.1534501 1.1543933 1.1560653 :EIG00101: 1.1594737 1.1618211 1.1618468 1.1739177 1.1775474 :EIG00106: 1.1805202 1.1885919 1.2079619 1.2082264 1.2375259 :EIG00111: 1.2601623 1.2724834 1.3125756 1.3773703 1.3773752 :EIG00116: 1.4448186 1.4463222 1.4819547 1.5003174 1.5056708 :EIG00121: 1.5094772 1.5305932 1.5421634 1.5606041 1.5609262 :EIG00126: 1.5633693 1.6003129 1.6137500 1.6340005 1.6396259 :EIG00131: 1.7234958 1.7307111 1.7603554 1.7958796 1.8688382 :EIG00136: 1.8798989 1.9234801 1.9351788 1.9369404 1.9978144 :EIG00141: 1.9979650 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387507 0.417810 2.00000000 :BAN00061: 61 0.400094 0.432718 2.00000000 :BAN00062: 62 0.414674 0.435421 2.00000000 :BAN00063: 63 0.416932 0.449849 2.00000000 :BAN00064: 64 0.418136 0.455168 2.00000000 :BAN00065: 65 0.425892 0.469879 2.00000000 :BAN00066: 66 0.427356 0.473140 2.00000000 :BAN00067: 67 0.437299 0.480345 2.00000000 :BAN00068: 68 0.437892 0.496090 1.93502148 :BAN00069: 69 0.478312 0.569798 0.06315117 :BAN00070: 70 0.483773 0.574632 0.00182735 :BAN00071: 71 0.508339 0.598854 0.00000000 :BAN00072: 72 0.515341 0.605023 0.00000000 :BAN00073: 73 0.536272 0.632184 0.00000000 :BAN00074: 74 0.546398 0.634516 0.00000000 :BAN00075: 75 0.585430 0.693911 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3473 0.0264 2.1515 2.1555 2.1234 1.1492 1.0667 1.0450 1.0994 0.9870 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75770 0.17717 0.58053 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0386 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9631 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49484 -0.83005 1.32489 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21713 2.61458 0.45297 -0.23585 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79157 -0.81446 4.41086 4.38071 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903293202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137327594 Ry :2S 001: 2S -59.077117977 Ry :2PP001: 2P* -50.878421910 Ry :2P 001: 2P -49.963278285 Ry :3S 001: 3S -5.841589017 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137156285 Ry :2S 002: 2S -59.076882548 Ry :2PP002: 2P* -50.878195690 Ry :2P 002: 2P -49.963051268 Ry :3S 002: 3S -5.841285213 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.846 391.846 -0.292 0.000 :1S 003: 1S -858.597077620 Ry :2S 003: 2S -108.076716919 Ry :2PP003: 2P* -96.557208404 Ry :2P 003: 2P -93.875442124 Ry :3S 003: 3S -12.950696695 Ry :3PP003: 3P* -9.080286609 Ry :3P 003: 3P -8.710291678 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446561073 Ry :2S 004: 2S -430.952737664 Ry :2PP004: 2P* -406.070681760 Ry :2P 004: 2P -378.049451923 Ry :3S 004: 3S -90.137601882 Ry :3PP004: 3P* -79.675159161 Ry :3P 004: 3P -74.261694375 Ry :3DD004: 3D* -55.838556807 Ry :3D 004: 3D -54.683261008 Ry :4S 004: 4S -16.850032504 Ry :4PP004: 4P* -13.046532983 Ry :4P 004: 4P -11.909052876 Ry :4DD004: 4D* -5.687768197 Ry :4D 004: 4D -5.494670710 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099290 0.000000 14798.371748 14804.471039 :RTO002: 2 6.097594 0.000000 14798.373178 14804.470772 :RTO003: 3 40.478665 0.000000 34820.808624 34861.287289 :RTO004: 4 272.512846 0.000000 320142.191162 320414.704007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4288743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0426143 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98906 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4052333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565257 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0111804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004661 :DIS : CHARGE DISTANCE ( 0.0111804 for atom 2 spin 1) 0.0029885 :BIG check (qbig,qrms,qtot) 0.373D-02 0.359D-02 0.299D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56560 DISTAN 0.126D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.483D-01 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.373D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 1.002 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.652D-03 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.378D-02 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.523D-04 |PRATT|= 0.126D-01 ANGLE= 56.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4052546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132122 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95162920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.936 -66.933 0.596 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.596 0.000 -66.933 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.596000000 0.000000000 -66.933000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51303E+00 :EFG001: EFG = 0.99050 *10**21 V / m**2 V20 TOT/SRF= 0.85780 -0.02733 V22 TOT/SRF= -0.36267 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85792 0.00000 0.00000 -0.85792 0.00000 0.00000 0.00000 -0.13259 0.00000 0.00000 -0.13259 0.00000 0.00000 0.00000 0.99050 0.00000 0.00000 0.99050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73229 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51321E+00 :EFG002: EFG = 0.94535 *10**21 V / m**2 V20 TOT/SRF= 0.81869 -0.02739 V22 TOT/SRF= -0.28870 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76137 0.00000 0.00000 -0.76137 0.00000 0.00000 0.00000 -0.18398 0.00000 0.00000 -0.18398 0.00000 0.00000 0.00000 0.94535 0.00000 0.00000 0.94535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61077 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29392E+00 :EFG003: EFG = 0.45966 *10**21 V / m**2 V20 TOT/SRF= -0.21411 0.00124 V22 TOT/SRF= -0.33582 -0.00622 V22M TOT/SRF= 0.01210 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21220 0.01210 0.00000 -0.21242 0.00000 0.00000 0.01210 0.45944 0.00000 0.00000 0.45966 0.00000 0.00000 0.00000 -0.24724 0.00000 0.00000 -0.24724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0180 0.0000 -0.0180 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07575 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17325E+00 :EFG004: EFG = -8.79603 *10**21 V / m**2 V20 TOT/SRF= 3.82452 0.02138 V22 TOT/SRF= -6.58793 -0.03661 V22M TOT/SRF= 0.01286 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79602 0.01286 0.00000 -8.79603 0.00000 0.00000 0.01286 4.37984 0.00000 0.00000 4.37986 0.00000 0.00000 0.00000 4.41618 0.00000 0.00000 4.41618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.781 -458.780 0.885 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756329E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428427E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428427E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146615E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146615E-04 :DEN : DENSITY INTEGRALS = -24452.63058335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35607 -0.35607 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13395 -0.35607 -0.77789 v5,v5c,v5x -1.13395 -0.35607 -0.77789 :VZERY:v0,v0c,v0x -1.41268 -0.60335 -0.80933 v5,v5c,v5x -1.41268 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833046 -3.3825453 -3.3813916 -3.3807588 -3.3775314 :EIG00006: -3.3768872 -3.3755972 -3.3751141 -3.3725108 -3.3719301 :EIG00011: -3.3717623 -3.3712204 -2.0353966 -2.0353139 -2.0352049 :EIG00016: -2.0351793 -2.0351729 -2.0350969 -2.0350330 -2.0350299 :EIG00021: -2.0350194 -2.0350132 -2.0347970 -2.0347943 -2.0343091 :EIG00026: -2.0343006 -2.0342341 -2.0340979 -2.0340377 -2.0339964 :EIG00031: -2.0339167 -2.0338960 -1.4886405 -1.4790894 -0.4314730 :EIG00036: -0.4309033 -0.4259058 -0.3863738 -0.3807068 -0.3806837 :EIG00041: -0.3412471 -0.2412207 -0.2238500 -0.2039723 0.1552232 :EIG00046: 0.1714991 0.1819910 0.2746657 0.2866158 0.2880230 :EIG00051: 0.2954303 0.2990072 0.3262490 0.3388185 0.3547751 :EIG00056: 0.3550283 0.3708563 0.3718410 0.3842094 0.3884668 :EIG00061: 0.4293836 0.4313451 0.4345552 0.4410985 0.4533927 :EIG00066: 0.4554837 0.4730516 0.4735821 0.4924507 0.4935608 :EIG00071: 0.5153571 0.5367576 0.5463502 0.5877487 0.6939111 :EIG00076: 0.7002178 0.7012070 0.7535953 0.7668264 0.8227429 :EIG00081: 0.8279194 0.8538294 0.8792492 0.9338230 0.9340705 :EIG00086: 0.9367086 0.9401557 0.9512293 0.9722627 0.9805383 :EIG00091: 1.0269382 1.0992064 1.0993087 1.1022051 1.1050518 :EIG00096: 1.1238660 1.1331592 1.1534505 1.1543938 1.1560658 :EIG00101: 1.1594742 1.1618215 1.1618473 1.1739183 1.1775478 :EIG00106: 1.1805206 1.1885924 1.2079625 1.2082270 1.2375264 :EIG00111: 1.2601630 1.2724841 1.3125762 1.3773708 1.3773758 :EIG00116: 1.4448192 1.4463228 1.4819554 1.5003180 1.5056715 :EIG00121: 1.5094779 1.5305939 1.5421641 1.5606046 1.5609267 :EIG00126: 1.5633697 1.6003135 1.6137506 1.6340012 1.6396264 :EIG00131: 1.7234965 1.7307117 1.7603560 1.7958803 1.8688389 :EIG00136: 1.8798996 1.9234808 1.9351796 1.9369409 1.9978150 :EIG00141: 1.9979656 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387506 0.417810 2.00000000 :BAN00061: 61 0.400094 0.432718 2.00000000 :BAN00062: 62 0.414674 0.435421 2.00000000 :BAN00063: 63 0.416931 0.449849 2.00000000 :BAN00064: 64 0.418135 0.455167 2.00000000 :BAN00065: 65 0.425892 0.469879 2.00000000 :BAN00066: 66 0.427356 0.473139 2.00000000 :BAN00067: 67 0.437299 0.480344 2.00000000 :BAN00068: 68 0.437892 0.496090 1.93502041 :BAN00069: 69 0.478312 0.569799 0.06310100 :BAN00070: 70 0.483773 0.574633 0.00187859 :BAN00071: 71 0.508339 0.598854 0.00000000 :BAN00072: 72 0.515340 0.605023 0.00000000 :BAN00073: 73 0.536271 0.632184 0.00000000 :BAN00074: 74 0.546398 0.634516 0.00000000 :BAN00075: 75 0.585430 0.693911 0.00000000 Energy to separate low and high energystates: 0.10522 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3473 0.0264 2.1515 2.1555 2.1234 1.1492 1.0667 1.0450 1.0994 0.9870 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75788 0.17724 0.58064 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0386 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9631 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49491 -0.83005 1.32496 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813265 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4157 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21709 2.61462 0.45296 -0.23587 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060079 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79158 -0.81447 4.41086 4.38072 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903255019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137329101 Ry :2S 001: 2S -59.077119151 Ry :2PP001: 2P* -50.878423141 Ry :2P 001: 2P -49.963279511 Ry :3S 001: 3S -5.841589382 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137158478 Ry :2S 002: 2S -59.076884577 Ry :2PP002: 2P* -50.878197756 Ry :2P 002: 2P -49.963053331 Ry :3S 002: 3S -5.841286457 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.847 391.847 -0.290 0.000 :1S 003: 1S -858.597076062 Ry :2S 003: 2S -108.076715441 Ry :2PP003: 2P* -96.557206908 Ry :2P 003: 2P -93.875440630 Ry :3S 003: 3S -12.950695613 Ry :3PP003: 3P* -9.080285532 Ry :3P 003: 3P -8.710290610 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446560488 Ry :2S 004: 2S -430.952737134 Ry :2PP004: 2P* -406.070681220 Ry :2P 004: 2P -378.049451386 Ry :3S 004: 3S -90.137601413 Ry :3PP004: 3P* -79.675158688 Ry :3P 004: 3P -74.261693905 Ry :3DD004: 3D* -55.838556331 Ry :3D 004: 3D -54.683260533 Ry :4S 004: 4S -16.850032122 Ry :4PP004: 4P* -13.046532604 Ry :4P 004: 4P -11.909052501 Ry :4DD004: 4D* -5.687767829 Ry :4D 004: 4D -5.494670343 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099289 0.000000 14798.371768 14804.471057 :RTO002: 2 6.097597 0.000000 14798.373196 14804.470793 :RTO003: 3 40.478660 0.000000 34820.808612 34861.287272 :RTO004: 4 272.512844 0.000000 320142.191148 320414.703993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4288539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0426348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122826 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98906 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4052546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8132122 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0111616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008524 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004652 :DIS : CHARGE DISTANCE ( 0.0111616 for atom 2 spin 1) 0.0029844 :BIG check (qbig,qrms,qtot) 0.372D-02 0.359D-02 0.298D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56563 DISTAN 0.126D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.483D-01 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.358D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Bounds 0.100D+00 0.200D+00 0.639D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.582 RED 0.998 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.156D-02 :DIRP : |BROYD|= 0.247D-03 |PRATT|= 0.363D-02 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.126D-01 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4053767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131986 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95163304 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.936 -66.933 0.595 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.595 0.000 -66.933 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.595000000 0.000000000 -66.933000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51303E+00 :EFG001: EFG = 0.98989 *10**21 V / m**2 V20 TOT/SRF= 0.85727 -0.02733 V22 TOT/SRF= -0.36156 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85651 0.00000 0.00000 -0.85651 0.00000 0.00000 0.00000 -0.13339 0.00000 0.00000 -0.13339 0.00000 0.00000 0.00000 0.98989 0.00000 0.00000 0.98989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.73050 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51322E+00 :EFG002: EFG = 0.94454 *10**21 V / m**2 V20 TOT/SRF= 0.81799 -0.02739 V22 TOT/SRF= -0.28843 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76069 0.00000 0.00000 -0.76069 0.00000 0.00000 0.00000 -0.18384 0.00000 0.00000 -0.18384 0.00000 0.00000 0.00000 0.94454 0.00000 0.00000 0.94454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61073 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29393E+00 :EFG003: EFG = 0.45948 *10**21 V / m**2 V20 TOT/SRF= -0.21390 0.00124 V22 TOT/SRF= -0.33577 -0.00622 V22M TOT/SRF= 0.01201 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21227 0.01201 0.00000 -0.21249 0.00000 0.00000 0.01201 0.45926 0.00000 0.00000 0.45948 0.00000 0.00000 0.00000 -0.24699 0.00000 0.00000 -0.24699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0179 0.0000 -0.0179 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07510 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17326E+00 :EFG004: EFG = -8.79656 *10**21 V / m**2 V20 TOT/SRF= 3.82474 0.02138 V22 TOT/SRF= -6.58833 -0.03661 V22M TOT/SRF= 0.01290 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79654 0.01290 0.00000 -8.79656 0.00000 0.00000 0.01290 4.38011 0.00000 0.00000 4.38013 0.00000 0.00000 0.00000 4.41643 0.00000 0.00000 4.41643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.792 -458.791 0.856 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756297E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428490E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428490E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146655E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146655E-04 :DEN : DENSITY INTEGRALS = -24452.63056914 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35608 -0.35608 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60335 -0.60335 :VZERO:v0,v0c,v0x -1.13397 -0.35608 -0.77789 v5,v5c,v5x -1.13397 -0.35608 -0.77789 :VZERY:v0,v0c,v0x -1.41269 -0.60335 -0.80933 v5,v5c,v5x -1.41269 -0.60335 -0.80933 :VZERX:v0,v0c,v0x -0.46391 0.19279 -0.65670 v5,v5c,v5x -0.46391 0.19279 -0.65670 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833058 -3.3825503 -3.3813984 -3.3807656 -3.3775323 :EIG00006: -3.3768926 -3.3756041 -3.3751210 -3.3725110 -3.3719302 :EIG00011: -3.3717652 -3.3712233 -2.0353963 -2.0353137 -2.0352046 :EIG00016: -2.0351790 -2.0351726 -2.0350966 -2.0350328 -2.0350297 :EIG00021: -2.0350192 -2.0350131 -2.0347967 -2.0347941 -2.0343088 :EIG00026: -2.0343003 -2.0342338 -2.0340976 -2.0340375 -2.0339962 :EIG00031: -2.0339165 -2.0338958 -1.4886366 -1.4790855 -0.4314688 :EIG00036: -0.4308991 -0.4259017 -0.3863695 -0.3807027 -0.3806795 :EIG00041: -0.3412449 -0.2412187 -0.2238481 -0.2039702 0.1552254 :EIG00046: 0.1715015 0.1819920 0.2746652 0.2866168 0.2880218 :EIG00051: 0.2954330 0.2990091 0.3262457 0.3388190 0.3547762 :EIG00056: 0.3550290 0.3708554 0.3718409 0.3842079 0.3884672 :EIG00061: 0.4293842 0.4313472 0.4345550 0.4410962 0.4533922 :EIG00066: 0.4554799 0.4730473 0.4735813 0.4924511 0.4935594 :EIG00071: 0.5153523 0.5367543 0.5463484 0.5877535 0.6939127 :EIG00076: 0.7002195 0.7012072 0.7535987 0.7668283 0.8227465 :EIG00081: 0.8279225 0.8538320 0.8792502 0.9338269 0.9340738 :EIG00086: 0.9367123 0.9401589 0.9512337 0.9722661 0.9805408 :EIG00091: 1.0269427 1.0992104 1.0993125 1.1022095 1.1050555 :EIG00096: 1.1238697 1.1331633 1.1534546 1.1543972 1.1560698 :EIG00101: 1.1594782 1.1618254 1.1618510 1.1739222 1.1775518 :EIG00106: 1.1805247 1.1885964 1.2079654 1.2082293 1.2375303 :EIG00111: 1.2601665 1.2724869 1.3125798 1.3773740 1.3773790 :EIG00116: 1.4448222 1.4463257 1.4819583 1.5003209 1.5056751 :EIG00121: 1.5094811 1.5305970 1.5421675 1.5606085 1.5609301 :EIG00126: 1.5633712 1.6003162 1.6137544 1.6340038 1.6396284 :EIG00131: 1.7235001 1.7307153 1.7603596 1.7958835 1.8688428 :EIG00136: 1.8799031 1.9234843 1.9351834 1.9369441 1.9978186 :EIG00141: 1.9979690 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387505 0.417809 2.00000000 :BAN00061: 61 0.400094 0.432718 2.00000000 :BAN00062: 62 0.414671 0.435421 2.00000000 :BAN00063: 63 0.416930 0.449845 2.00000000 :BAN00064: 64 0.418131 0.455163 2.00000000 :BAN00065: 65 0.425891 0.469879 2.00000000 :BAN00066: 66 0.427355 0.473135 2.00000000 :BAN00067: 67 0.437298 0.480342 2.00000000 :BAN00068: 68 0.437891 0.496089 1.93501392 :BAN00069: 69 0.478311 0.569801 0.06310587 :BAN00070: 70 0.483773 0.574634 0.00188021 :BAN00071: 71 0.508339 0.598855 0.00000000 :BAN00072: 72 0.515336 0.605025 0.00000000 :BAN00073: 73 0.536270 0.632184 0.00000000 :BAN00074: 74 0.546394 0.634517 0.00000000 :BAN00075: 75 0.585430 0.693913 0.00000000 Energy to separate low and high energystates: 0.10523 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3473 0.0264 2.1515 2.1555 2.1234 1.1492 1.0668 1.0450 1.0994 0.9870 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2989 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.75965 0.17802 0.58164 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.890999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0387 0.0264 2.1550 2.1505 2.1211 1.4378 1.2776 1.5051 1.3864 1.4316 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2989 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9632 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49545 -0.83020 1.32565 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2597 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21696 2.61488 0.45291 -0.23595 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2055 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0269 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3986 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2002 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79160 -0.81455 4.41085 4.38075 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903270080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137333838 Ry :2S 001: 2S -59.077123321 Ry :2PP001: 2P* -50.878427420 Ry :2P 001: 2P -49.963283780 Ry :3S 001: 3S -5.841591235 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137165544 Ry :2S 002: 2S -59.076892542 Ry :2PP002: 2P* -50.878205645 Ry :2P 002: 2P -49.963061226 Ry :3S 002: 3S -5.841292769 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.851 391.851 -0.274 0.000 :1S 003: 1S -858.597075408 Ry :2S 003: 2S -108.076714582 Ry :2PP003: 2P* -96.557206055 Ry :2P 003: 2P -93.875439777 Ry :3S 003: 3S -12.950695478 Ry :3PP003: 3P* -9.080285389 Ry :3P 003: 3P -8.710290477 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446559152 Ry :2S 004: 2S -430.952735542 Ry :2PP004: 2P* -406.070679695 Ry :2P 004: 2P -378.049449838 Ry :3S 004: 3S -90.137599125 Ry :3PP004: 3P* -79.675156434 Ry :3P 004: 3P -74.261691618 Ry :3DD004: 3D* -55.838554145 Ry :3D 004: 3D -54.683258335 Ry :4S 004: 4S -16.850029189 Ry :4PP004: 4P* -13.046529649 Ry :4P 004: 4P -11.909049514 Ry :4DD004: 4D* -5.687764775 Ry :4D 004: 4D -5.494667278 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099284 0.000000 14798.371828 14804.471112 :RTO002: 2 6.097614 0.000000 14798.373235 14804.470849 :RTO003: 3 40.478716 0.000000 34820.808600 34861.287316 :RTO004: 4 272.512805 0.000000 320142.191249 320414.704054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4287317 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0427399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122760 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98910 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4053767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0565076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131986 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0582268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0110663 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008455 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004648 :DIS : CHARGE DISTANCE ( 0.0110663 for atom 2 spin 1) 0.0029612 :BIG check (qbig,qrms,qtot) 0.369D-02 0.356D-02 0.296D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56592 DISTAN 0.125D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.479D-01 % :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.351D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Bounds 0.101D+00 0.200D+00 0.218D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.508 RED 0.992 PRED 0.002 NEXT 0.005 :INFO : DMIXM and Projections 0.101D+00 0.458D-02 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.355D-02 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.126D-01 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4059404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95165218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.943 -66.940 0.582 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.582 0.000 -66.940 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.582000000 0.000000000 -66.940000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51306E+00 :EFG001: EFG = 0.98707 *10**21 V / m**2 V20 TOT/SRF= 0.85483 -0.02734 V22 TOT/SRF= -0.35697 -0.00145 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85050 0.00000 0.00000 -0.85050 0.00000 0.00000 0.00000 -0.13657 0.00000 0.00000 -0.13657 0.00000 0.00000 0.00000 0.98707 0.00000 0.00000 0.98707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.72329 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51323E+00 :EFG002: EFG = 0.94130 *10**21 V / m**2 V20 TOT/SRF= 0.81519 -0.02740 V22 TOT/SRF= -0.28748 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75813 0.00000 0.00000 -0.75813 0.00000 0.00000 0.00000 -0.18317 0.00000 0.00000 -0.18317 0.00000 0.00000 0.00000 0.94130 0.00000 0.00000 0.94130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61081 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29394E+00 :EFG003: EFG = 0.45860 *10**21 V / m**2 V20 TOT/SRF= -0.21275 0.00125 V22 TOT/SRF= -0.33557 -0.00621 V22M TOT/SRF= 0.01169 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21274 0.01169 0.00000 -0.21294 0.00000 0.00000 0.01169 0.45840 0.00000 0.00000 0.45860 0.00000 0.00000 0.00000 -0.24566 0.00000 0.00000 -0.24566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0174 0.0000 -0.0174 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.07135 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17328E+00 :EFG004: EFG = -8.79915 *10**21 V / m**2 V20 TOT/SRF= 3.82580 0.02138 V22 TOT/SRF= -6.59031 -0.03661 V22M TOT/SRF= 0.01289 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.79914 0.01289 0.00000 -8.79915 0.00000 0.00000 0.01289 4.38149 0.00000 0.00000 4.38150 0.00000 0.00000 0.00000 4.41765 0.00000 0.00000 4.41765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00411 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 458.776 -458.775 0.736 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2756120E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428792E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3428792E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146845E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146845E-04 :DEN : DENSITY INTEGRALS = -24452.63001169 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35611 -0.35611 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60337 -0.60337 :VZERO:v0,v0c,v0x -1.13402 -0.35611 -0.77790 v5,v5c,v5x -1.13402 -0.35611 -0.77790 :VZERY:v0,v0c,v0x -1.41271 -0.60337 -0.80934 v5,v5c,v5x -1.41271 -0.60337 -0.80934 :VZERX:v0,v0c,v0x -0.46391 0.19280 -0.65671 v5,v5c,v5x -0.46391 0.19280 -0.65671 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3833121 -3.3825714 -3.3814275 -3.3807948 -3.3775373 :EIG00006: -3.3769152 -3.3756334 -3.3751503 -3.3725120 -3.3719309 :EIG00011: -3.3717770 -3.3712355 -2.0353970 -2.0353152 -2.0352054 :EIG00016: -2.0351798 -2.0351734 -2.0350977 -2.0350339 -2.0350311 :EIG00021: -2.0350206 -2.0350145 -2.0347978 -2.0347952 -2.0343097 :EIG00026: -2.0343010 -2.0342344 -2.0340982 -2.0340390 -2.0339975 :EIG00031: -2.0339179 -2.0338972 -1.4886216 -1.4790706 -0.4314526 :EIG00036: -0.4308827 -0.4258850 -0.3863524 -0.3806869 -0.3806636 :EIG00041: -0.3412338 -0.2412086 -0.2238385 -0.2039600 0.1552363 :EIG00046: 0.1715131 0.1819982 0.2746642 0.2866224 0.2880180 :EIG00051: 0.2954454 0.2990183 0.3262331 0.3388224 0.3547825 :EIG00056: 0.3550336 0.3708528 0.3718409 0.3842024 0.3884702 :EIG00061: 0.4293875 0.4313576 0.4345548 0.4410875 0.4533902 :EIG00066: 0.4554639 0.4730297 0.4735788 0.4924538 0.4935544 :EIG00071: 0.5153325 0.5367410 0.5463405 0.5877733 0.6939206 :EIG00076: 0.7002271 0.7012084 0.7536145 0.7668369 0.8227619 :EIG00081: 0.8279358 0.8538442 0.8792558 0.9338436 0.9340886 :EIG00086: 0.9367283 0.9401728 0.9512513 0.9722807 0.9805526 :EIG00091: 1.0269611 1.0992262 1.0993276 1.1022267 1.1050720 :EIG00096: 1.1238839 1.1331794 1.1534702 1.1544112 1.1560853 :EIG00101: 1.1594940 1.1618406 1.1618662 1.1739382 1.1775674 :EIG00106: 1.1805403 1.1886119 1.2079787 1.2082405 1.2375459 :EIG00111: 1.2601821 1.2724996 1.3125952 1.3773883 1.3773932 :EIG00116: 1.4448353 1.4463394 1.4819721 1.5003344 1.5056912 :EIG00121: 1.5094962 1.5306111 1.5421834 1.5606253 1.5609448 :EIG00126: 1.5633793 1.6003290 1.6137708 1.6340167 1.6396396 :EIG00131: 1.7235163 1.7307312 1.7603759 1.7958990 1.8688612 :EIG00136: 1.8799195 1.9234999 1.9352010 1.9369588 1.9978355 :EIG00141: 1.9979849 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387499 0.417809 2.00000000 :BAN00061: 61 0.400095 0.432716 2.00000000 :BAN00062: 62 0.414659 0.435424 2.00000000 :BAN00063: 63 0.416923 0.449831 2.00000000 :BAN00064: 64 0.418117 0.455147 2.00000000 :BAN00065: 65 0.425887 0.469879 2.00000000 :BAN00066: 66 0.427352 0.473119 2.00000000 :BAN00067: 67 0.437294 0.480334 2.00000000 :BAN00068: 68 0.437887 0.496084 1.93498743 :BAN00069: 69 0.478307 0.569809 0.06317635 :BAN00070: 70 0.483770 0.574642 0.00183622 :BAN00071: 71 0.508342 0.598861 0.00000000 :BAN00072: 72 0.515316 0.605030 0.00000000 :BAN00073: 73 0.536263 0.632186 0.00000000 :BAN00074: 74 0.546380 0.634519 0.00000000 :BAN00075: 75 0.585430 0.693921 0.00000000 Energy to separate low and high energystates: 0.10524 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48451 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57411 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3969 6.4304 5.3473 0.0264 2.1515 2.1555 2.1234 1.1491 1.0668 1.0450 1.0995 0.9869 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2988 6.0620 -3.3386 0.0756 -0.2825 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3090 0.2524 0.3684 0.2883 5.2718 0.4245 0.0202 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.76742 0.18122 0.58620 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.891349 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4265 7.0390 0.0264 2.1550 2.1504 2.1210 1.4378 1.2778 1.5052 1.3865 1.4317 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2988 6.0619 -3.3383 0.0755 -0.2825 0.0062 -0.5001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2548 0.3645 0.2893 6.9635 0.4011 0.0202 0.3286 VXX VYY VZZ UP TO R :VZZ002: -0.49756 -0.83094 1.32850 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813235 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.588510.0172 0.0103 0.5294 0.5282 0.5309 2.0047 2.0043 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2596 0.0175 -0.3874 9.9596 -2.0346 0.0004 -1.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2858 1.5710 0.2899 0.0576 0.3937 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.21632 2.61594 0.45267 -0.23635 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2054 0.0241 1.6554 1.6432 1.6432 0.0444 0.0411 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7513 -0.3985 0.0053 -0.2762 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2800 0.1905 0.2847 0.2001 0.3431 0.0232 0.3940 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79178 -0.81489 4.41082 4.38096 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903383146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137356599 Ry :2S 001: 2S -59.077144440 Ry :2PP001: 2P* -50.878448952 Ry :2P 001: 2P -49.963305272 Ry :3S 001: 3S -5.841600112 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137195243 Ry :2S 002: 2S -59.076926176 Ry :2PP002: 2P* -50.878238940 Ry :2P 002: 2P -49.963094547 Ry :3S 002: 3S -5.841319322 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 391.832 391.832 -0.208 0.000 :1S 003: 1S -858.597079756 Ry :2S 003: 2S -108.076716620 Ry :2PP003: 2P* -96.557208390 Ry :2P 003: 2P -93.875442074 Ry :3S 003: 3S -12.950697312 Ry :3PP003: 3P* -9.080287155 Ry :3P 003: 3P -8.710292222 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446552320 Ry :2S 004: 2S -430.952728220 Ry :2PP004: 2P* -406.070672525 Ry :2P 004: 2P -378.049442618 Ry :3S 004: 3S -90.137589974 Ry :3PP004: 3P* -79.675147372 Ry :3P 004: 3P -74.261682469 Ry :3DD004: 3D* -55.838545272 Ry :3D 004: 3D -54.683249430 Ry :4S 004: 4S -16.850018404 Ry :4PP004: 4P* -13.046518796 Ry :4P 004: 4P -11.909038572 Ry :4DD004: 4D* -5.687753601 Ry :4D 004: 4D -5.494656068 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.099237 0.000000 14798.372134 14804.471371 :RTO002: 2 6.097674 0.000000 14798.373411 14804.471086 :RTO003: 3 40.478975 0.000000 34820.808656 34861.287631 :RTO004: 4 272.512738 0.000000 320142.191507 320414.704245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4281955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0431810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122477 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.98923 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4059404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0564399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8131360 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0581865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0106594 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008141 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004563 :DIS : CHARGE DISTANCE ( 0.0106594 for atom 2 spin 1) 0.0028550 :BIG check (qbig,qrms,qtot) 0.355D-02 0.343D-02 0.285D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.56729 DISTAN 0.120D-01 % :CHARG: CLM CHARGE TOTAL 4.25539 DISTAN 0.461D-01 % :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.345D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Bounds 0.105D+00 0.200D+00 0.143D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.448 RED 0.963 PRED 0.005 NEXT 0.070 :INFO : DMIXM and Projections 0.105D+00 0.700D-01 :DIRP : |BROYD|= 0.286D-01 |PRATT|= 0.349D-02 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.416D-01 |PRATT|= 0.125D-01 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4205462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115256 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95173448 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.945 -66.943 0.528 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.528 0.000 -66.943 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.528000000 0.000000000 -66.943000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51374E+00 :EFG001: EFG = 0.91544 *10**21 V / m**2 V20 TOT/SRF= 0.79279 -0.02759 V22 TOT/SRF= -0.24388 -0.00093 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70160 0.00000 0.00000 -0.70160 0.00000 0.00000 0.00000 -0.21384 0.00000 0.00000 -0.21384 0.00000 0.00000 0.00000 0.91544 0.00000 0.00000 0.91544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.53282 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51359E+00 :EFG002: EFG = 0.86341 *10**21 V / m**2 V20 TOT/SRF= 0.74773 -0.02767 V22 TOT/SRF= -0.26719 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69889 0.00000 0.00000 -0.69889 0.00000 0.00000 0.00000 -0.16451 0.00000 0.00000 -0.16451 0.00000 0.00000 0.00000 0.86341 0.00000 0.00000 0.86341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.61892 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29436E+00 :EFG003: EFG = 0.43508 *10**21 V / m**2 V20 TOT/SRF= -0.18095 0.00144 V22 TOT/SRF= -0.33059 -0.00602 V22M TOT/SRF= 0.00433 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22612 0.00433 0.00000 -0.22614 0.00000 0.00000 0.00433 0.43505 0.00000 0.00000 0.43508 0.00000 0.00000 0.00000 -0.20894 0.00000 0.00000 -0.20894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0066 0.0000 -0.0066 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.03955 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17378E+00 :EFG004: EFG = -8.86423 *10**21 V / m**2 V20 TOT/SRF= 3.85140 0.02143 V22 TOT/SRF= -6.64062 -0.03676 V22M TOT/SRF= 0.00982 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86422 0.00982 0.00000 -8.86423 0.00000 0.00000 0.00982 4.41701 0.00000 0.00000 4.41702 0.00000 0.00000 0.00000 4.44721 0.00000 0.00000 4.44721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.594 -457.589 -2.006 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751056E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436568E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152544E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2152544E-04 :DEN : DENSITY INTEGRALS = -24452.61297783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35702 -0.35702 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60384 -0.60384 :VZERO:v0,v0c,v0x -1.13527 -0.35702 -0.77825 v5,v5c,v5x -1.13527 -0.35702 -0.77825 :VZERY:v0,v0c,v0x -1.41347 -0.60384 -0.80963 v5,v5c,v5x -1.41347 -0.60384 -0.80963 :VZERX:v0,v0c,v0x -0.46398 0.19293 -0.65691 v5,v5c,v5x -0.46398 0.19293 -0.65691 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836317 -3.3829380 -3.3821473 -3.3815153 -3.3778557 :EIG00006: -3.3772906 -3.3763550 -3.3758724 -3.3725939 -3.3720113 :EIG00011: -3.3720075 -3.3714758 -2.0354146 -2.0353499 -2.0352230 :EIG00016: -2.0351975 -2.0351911 -2.0351245 -2.0350665 -2.0350602 :EIG00021: -2.0350556 -2.0350493 -2.0348248 -2.0348221 -2.0343300 :EIG00026: -2.0343186 -2.0342494 -2.0341137 -2.0340737 -2.0340268 :EIG00031: -2.0339500 -2.0339316 -1.4882719 -1.4787233 -0.4310665 :EIG00036: -0.4304972 -0.4254761 -0.3859395 -0.3803138 -0.3802913 :EIG00041: -0.3409319 -0.2409372 -0.2235781 -0.2036911 0.1555319 :EIG00046: 0.1718168 0.1821794 0.2746596 0.2867759 0.2879377 :EIG00051: 0.2957667 0.2992658 0.3259327 0.3389223 0.3549578 :EIG00056: 0.3551640 0.3708069 0.3718492 0.3840839 0.3885606 :EIG00061: 0.4294782 0.4316389 0.4345627 0.4408814 0.4533466 :EIG00066: 0.4550724 0.4726012 0.4735296 0.4925354 0.4934420 :EIG00071: 0.5148416 0.5364230 0.5461490 0.5882639 0.6941312 :EIG00076: 0.7004229 0.7012453 0.7540274 0.7670601 0.8231470 :EIG00081: 0.8282736 0.8541637 0.8794171 0.9342636 0.9344634 :EIG00086: 0.9371306 0.9405208 0.9516766 0.9726485 0.9808638 :EIG00091: 1.0274083 1.0995984 1.0996824 1.1026397 1.1055009 :EIG00096: 1.1242203 1.1335569 1.1538285 1.1547451 1.1564452 :EIG00101: 1.1598649 1.1622039 1.1622266 1.1743337 1.1779280 :EIG00106: 1.1808982 1.1889711 1.2083233 1.2085363 1.2379180 :EIG00111: 1.2605783 1.2728265 1.3129831 1.3777479 1.3777542 :EIG00116: 1.4451671 1.4466994 1.4823352 1.5006897 1.5061026 :EIG00121: 1.5098932 1.5309774 1.5425911 1.5610423 1.5613103 :EIG00126: 1.5636013 1.6006660 1.6141766 1.6343592 1.6399527 :EIG00131: 1.7239311 1.7311331 1.7607931 1.7963124 1.8693413 :EIG00136: 1.8803523 1.9238914 1.9356581 1.9373397 1.9982757 :EIG00141: 1.9984029 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387373 0.417790 2.00000000 :BAN00061: 61 0.400121 0.432684 2.00000000 :BAN00062: 62 0.414471 0.435513 2.00000000 :BAN00063: 63 0.416763 0.449476 2.00000000 :BAN00064: 64 0.417874 0.454757 2.00000000 :BAN00065: 65 0.425810 0.469889 2.00000000 :BAN00066: 66 0.427290 0.472688 2.00000000 :BAN00067: 67 0.437213 0.480154 2.00000000 :BAN00068: 68 0.437815 0.495984 1.93431063 :BAN00069: 69 0.478226 0.570022 0.06369932 :BAN00070: 70 0.483725 0.574841 0.00199004 :BAN00071: 71 0.508421 0.598992 0.00000000 :BAN00072: 72 0.514825 0.605166 0.00000000 :BAN00073: 73 0.536098 0.632251 0.00000000 :BAN00074: 74 0.546048 0.634579 0.00000000 :BAN00075: 75 0.585453 0.694131 0.00000000 Energy to separate low and high energystates: 0.10553 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3473 0.0264 2.1514 2.1554 2.1233 1.1480 1.0678 1.0459 1.1015 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2986 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3682 0.2885 5.2717 0.4244 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.96131 0.25949 0.70182 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4264 7.0478 0.0264 2.1550 2.1504 2.1210 1.4389 1.2804 1.5071 1.3886 1.4329 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2986 6.0620 -3.3389 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3644 0.2894 6.9722 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.54616 -0.85153 1.39769 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812620 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587910.0172 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5704 0.2900 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20096 2.64136 0.44637 -0.24541 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059411 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2801 0.1904 0.2848 0.1996 0.3430 0.0232 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79639 -0.82320 4.41053 4.38586 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.905565561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137905474 Ry :2S 001: 2S -59.077673810 Ry :2PP001: 2P* -50.878985941 Ry :2P 001: 2P -49.963841500 Ry :3S 001: 3S -5.841821755 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137919359 Ry :2S 002: 2S -59.077759988 Ry :2PP002: 2P* -50.879062676 Ry :2P 002: 2P -49.963919079 Ry :3S 002: 3S -5.841979647 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.936 390.934 1.269 0.000 :1S 003: 1S -858.597202785 Ry :2S 003: 2S -108.076776608 Ry :2PP003: 2P* -96.557276648 Ry :2P 003: 2P -93.875509281 Ry :3S 003: 3S -12.950743258 Ry :3PP003: 3P* -9.080331251 Ry :3P 003: 3P -8.710335606 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446417383 Ry :2S 004: 2S -430.952582813 Ry :2PP004: 2P* -406.070530489 Ry :2P 004: 2P -378.049299481 Ry :3S 004: 3S -90.137402589 Ry :3PP004: 3P* -79.674962020 Ry :3P 004: 3P -74.261495092 Ry :3DD004: 3D* -55.838364334 Ry :3D 004: 3D -54.683067757 Ry :4S 004: 4S -16.849790009 Ry :4PP004: 4P* -13.046288487 Ry :4P 004: 4P -11.908805791 Ry :4DD004: 4D* -5.687514181 Ry :4D 004: 4D -5.494415657 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097896 0.000000 14798.379752 14804.477648 :RTO002: 2 6.099056 0.000000 14798.377789 14804.476846 :RTO003: 3 40.485515 0.000000 34820.810415 34861.295930 :RTO004: 4 272.513126 0.000000 320142.197814 320414.710940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4146730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0541917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115285 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99261 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4205462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115256 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0571095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004188 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000939 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001721 :DIS : CHARGE DISTANCE ( 0.0004188 for atom 2 spin 1) 0.0001787 :BIG check (qbig,qrms,qtot) 0.140D-03 0.154D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60388 DISTAN 0.856D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.311D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.344D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Bounds 0.200D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 3.438 RED 0.068 PRED 0.070 NEXT 0.870 :INFO : DMIXM and Projections 0.115D+00 0.870D+00 :DIRP : |BROYD|= 0.784D-03 |PRATT|= 0.271D-03 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.929D-03 ANGLE= 50.6 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4210997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114739 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95383505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.659 -66.655 -0.737 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.737 0.000 -66.655 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.737000000 0.000000000 -66.655000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51377E+00 :EFG001: EFG = 0.91665 *10**21 V / m**2 V20 TOT/SRF= 0.79384 -0.02757 V22 TOT/SRF= -0.24631 -0.00094 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70464 0.00000 0.00000 -0.70464 0.00000 0.00000 0.00000 -0.21201 0.00000 0.00000 -0.21201 0.00000 0.00000 0.00000 0.91665 0.00000 0.00000 0.91665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.53741 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51362E+00 :EFG002: EFG = 0.86728 *10**21 V / m**2 V20 TOT/SRF= 0.75109 -0.02765 V22 TOT/SRF= -0.27045 -0.00117 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70409 0.00000 0.00000 -0.70409 0.00000 0.00000 0.00000 -0.16319 0.00000 0.00000 -0.16319 0.00000 0.00000 0.00000 0.86728 0.00000 0.00000 0.86728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.62367 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29438E+00 :EFG003: EFG = 0.43370 *10**21 V / m**2 V20 TOT/SRF= -0.17838 0.00145 V22 TOT/SRF= -0.33068 -0.00603 V22M TOT/SRF= 0.00450 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22770 0.00450 0.00000 -0.22773 0.00000 0.00000 0.00450 0.43367 0.00000 0.00000 0.43370 0.00000 0.00000 0.00000 -0.20597 0.00000 0.00000 -0.20597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0068 0.0000 -0.0068 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.05017 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17378E+00 :EFG004: EFG = -8.86473 *10**21 V / m**2 V20 TOT/SRF= 3.85061 0.02143 V22 TOT/SRF= -6.64157 -0.03678 V22M TOT/SRF= 0.00831 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86472 0.00831 0.00000 -8.86473 0.00000 0.00000 0.00831 4.41842 0.00000 0.00000 4.41842 0.00000 0.00000 0.00000 4.44630 0.00000 0.00000 4.44630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0006 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00315 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 457.023 -457.019 -1.800 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2740982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750621E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436673E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436673E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153353E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153353E-04 :DEN : DENSITY INTEGRALS = -24452.61200481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35702 -0.35702 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13529 -0.35702 -0.77827 v5,v5c,v5x -1.13529 -0.35702 -0.77827 :VZERY:v0,v0c,v0x -1.41350 -0.60386 -0.80964 v5,v5c,v5x -1.41350 -0.60386 -0.80964 :VZERX:v0,v0c,v0x -0.46399 0.19292 -0.65691 v5,v5c,v5x -0.46399 0.19292 -0.65691 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836363 -3.3829362 -3.3821369 -3.3815049 -3.3778612 :EIG00006: -3.3772882 -3.3763444 -3.3758618 -3.3725945 -3.3720114 :EIG00011: -3.3720081 -3.3714758 -2.0354108 -2.0353465 -2.0352192 :EIG00016: -2.0351937 -2.0351873 -2.0351217 -2.0350632 -2.0350573 :EIG00021: -2.0350522 -2.0350460 -2.0348220 -2.0348193 -2.0343270 :EIG00026: -2.0343154 -2.0342459 -2.0341102 -2.0340704 -2.0340230 :EIG00031: -2.0339465 -2.0339283 -1.4882812 -1.4787328 -0.4310719 :EIG00036: -0.4305042 -0.4254757 -0.3859421 -0.3803203 -0.3802995 :EIG00041: -0.3409118 -0.2409203 -0.2235598 -0.2036763 0.1555505 :EIG00046: 0.1718317 0.1822000 0.2746763 0.2867866 0.2879499 :EIG00051: 0.2957800 0.2992813 0.3259449 0.3389373 0.3549731 :EIG00056: 0.3551786 0.3708211 0.3718531 0.3840983 0.3885713 :EIG00061: 0.4294855 0.4316569 0.4345705 0.4408938 0.4533504 :EIG00066: 0.4550777 0.4726120 0.4735421 0.4925450 0.4934515 :EIG00071: 0.5148482 0.5364366 0.5461506 0.5882679 0.6941452 :EIG00076: 0.7004306 0.7012534 0.7540440 0.7670698 0.8231542 :EIG00081: 0.8282818 0.8541770 0.8794357 0.9342715 0.9344741 :EIG00086: 0.9371380 0.9405296 0.9516754 0.9726565 0.9808785 :EIG00091: 1.0274079 1.0995909 1.0996756 1.1026357 1.1055151 :EIG00096: 1.1242142 1.1335481 1.1538163 1.1547417 1.1564341 :EIG00101: 1.1598569 1.1621986 1.1622214 1.1743363 1.1779167 :EIG00106: 1.1808843 1.1889598 1.2083364 1.2085521 1.2379141 :EIG00111: 1.2605895 1.2728380 1.3129914 1.3777562 1.3777628 :EIG00116: 1.4451761 1.4467161 1.4823525 1.5007058 1.5061146 :EIG00121: 1.5099113 1.5309905 1.5426038 1.5610474 1.5613161 :EIG00126: 1.5636187 1.6006824 1.6141813 1.6343767 1.6399794 :EIG00131: 1.7239445 1.7311430 1.7608054 1.7963332 1.8693599 :EIG00136: 1.8803721 1.9239002 1.9356752 1.9373554 1.9982928 :EIG00141: 1.9984210 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387387 0.417797 2.00000000 :BAN00061: 61 0.400128 0.432693 2.00000000 :BAN00062: 62 0.414491 0.435521 2.00000000 :BAN00063: 63 0.416772 0.449483 2.00000000 :BAN00064: 64 0.417886 0.454762 2.00000000 :BAN00065: 65 0.425819 0.469900 2.00000000 :BAN00066: 66 0.427299 0.472699 2.00000000 :BAN00067: 67 0.437219 0.480164 2.00000000 :BAN00068: 68 0.437820 0.495994 1.93432810 :BAN00069: 69 0.478238 0.570029 0.06368517 :BAN00070: 70 0.483735 0.574849 0.00198673 :BAN00071: 71 0.508432 0.598998 0.00000000 :BAN00072: 72 0.514832 0.605172 0.00000000 :BAN00073: 73 0.536099 0.632262 0.00000000 :BAN00074: 74 0.546062 0.634589 0.00000000 :BAN00075: 75 0.585459 0.694145 0.00000000 Energy to separate low and high energystates: 0.10555 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3471 0.0264 2.1514 2.1554 2.1233 1.1480 1.0678 1.0459 1.1015 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3681 0.2885 5.2716 0.4244 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.96056 0.25899 0.70157 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4264 7.0481 0.0264 2.1550 2.1504 2.1210 1.4389 1.2804 1.5071 1.3886 1.4330 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3644 0.2894 6.9725 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.54332 -0.85200 1.39532 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812610 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587910.0172 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2594 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5704 0.2900 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20033 2.64168 0.44638 -0.24605 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059444 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1903 0.2848 0.1996 0.3430 0.0232 0.3942 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79650 -0.82337 4.41045 4.38606 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.904730292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137878557 Ry :2S 001: 2S -59.077661678 Ry :2PP001: 2P* -50.878971855 Ry :2P 001: 2P -49.963827580 Ry :3S 001: 3S -5.841812141 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137910743 Ry :2S 002: 2S -59.077764495 Ry :2PP002: 2P* -50.879065373 Ry :2P 002: 2P -49.963921927 Ry :3S 002: 3S -5.841985742 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.614 390.612 1.139 0.000 :1S 003: 1S -858.597210017 Ry :2S 003: 2S -108.076780687 Ry :2PP003: 2P* -96.557281273 Ry :2P 003: 2P -93.875513836 Ry :3S 003: 3S -12.950740862 Ry :3PP003: 3P* -9.080328750 Ry :3P 003: 3P -8.710332952 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446438327 Ry :2S 004: 2S -430.952604724 Ry :2PP004: 2P* -406.070552154 Ry :2P 004: 2P -378.049321227 Ry :3S 004: 3S -90.137426430 Ry :3PP004: 3P* -79.674985779 Ry :3P 004: 3P -74.261518896 Ry :3DD004: 3D* -55.838387926 Ry :3D 004: 3D -54.683091372 Ry :4S 004: 4S -16.849811786 Ry :4PP004: 4P* -13.046310011 Ry :4P 004: 4P -11.908827039 Ry :4DD004: 4D* -5.687534619 Ry :4D 004: 4D -5.494435984 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097793 0.000000 14798.379639 14804.477432 :RTO002: 2 6.099002 0.000000 14798.377749 14804.476751 :RTO003: 3 40.485611 0.000000 34820.810647 34861.296258 :RTO004: 4 272.514379 0.000000 320142.197938 320414.712317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4145065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544508 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8115154 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99273 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4210997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0546267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114739 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0570507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000850 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001183 :DIS : CHARGE DISTANCE ( 0.0001604 for atom 2 spin 1) 0.0001186 :BIG check (qbig,qrms,qtot) 0.535D-04 0.866D-04 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60460 DISTAN 0.947D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Bounds 0.153D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.323 RED 0.751 PRED 0.870 NEXT 0.742 :INFO : DMIXM and Projections 0.135D+00 0.742D+00 :DIRP : |BROYD|= 0.794D-03 |PRATT|= 0.341D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.817D-03 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4217488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114452 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95386026 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 66.410 -66.407 -0.661 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.661 0.000 -66.407 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.661000000 0.000000000 -66.407000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51380E+00 :EFG001: EFG = 0.92578 *10**21 V / m**2 V20 TOT/SRF= 0.80175 -0.02751 V22 TOT/SRF= -0.26305 -0.00103 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72595 0.00000 0.00000 -0.72595 0.00000 0.00000 0.00000 -0.19984 0.00000 0.00000 -0.19984 0.00000 0.00000 0.00000 0.92578 0.00000 0.00000 0.92578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56828 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51367E+00 :EFG002: EFG = 0.88469 *10**21 V / m**2 V20 TOT/SRF= 0.76616 -0.02759 V22 TOT/SRF= -0.28202 -0.00123 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72436 0.00000 0.00000 -0.72436 0.00000 0.00000 0.00000 -0.16033 0.00000 0.00000 -0.16033 0.00000 0.00000 0.00000 0.88469 0.00000 0.00000 0.88469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.63755 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29441E+00 :EFG003: EFG = 0.43118 *10**21 V / m**2 V20 TOT/SRF= -0.17264 0.00145 V22 TOT/SRF= -0.33146 -0.00608 V22M TOT/SRF= 0.00573 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23179 0.00573 0.00000 -0.23184 0.00000 0.00000 0.00573 0.43113 0.00000 0.00000 0.43118 0.00000 0.00000 0.00000 -0.19934 0.00000 0.00000 -0.19934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0086 0.0000 -0.0086 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.07536 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17378E+00 :EFG004: EFG = -8.86095 *10**21 V / m**2 V20 TOT/SRF= 3.84586 0.02143 V22 TOT/SRF= -6.64054 -0.03680 V22M TOT/SRF= 0.00356 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86095 0.00356 0.00000 -8.86095 0.00000 0.00000 0.00356 4.42014 0.00000 0.00000 4.42014 0.00000 0.00000 0.00000 4.44082 0.00000 0.00000 4.44082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0003 0.0000 -0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00233 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 456.011 -456.010 -0.879 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436276E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436276E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2155407E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2155407E-04 :DEN : DENSITY INTEGRALS = -24452.60825449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35701 -0.35701 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60387 -0.60387 :VZERO:v0,v0c,v0x -1.13529 -0.35701 -0.77828 v5,v5c,v5x -1.13529 -0.35701 -0.77828 :VZERY:v0,v0c,v0x -1.41352 -0.60387 -0.80964 v5,v5c,v5x -1.41352 -0.60387 -0.80964 :VZERX:v0,v0c,v0x -0.46401 0.19290 -0.65691 v5,v5c,v5x -0.46401 0.19290 -0.65691 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836595 -3.3829866 -3.3821060 -3.3814740 -3.3778814 :EIG00006: -3.3773421 -3.3763151 -3.3758326 -3.3726386 -3.3720562 :EIG00011: -3.3720523 -3.3715207 -2.0353990 -2.0353346 -2.0352074 :EIG00016: -2.0351819 -2.0351755 -2.0351126 -2.0350519 -2.0350476 :EIG00021: -2.0350403 -2.0350341 -2.0348129 -2.0348102 -2.0343176 :EIG00026: -2.0343055 -2.0342352 -2.0340997 -2.0340590 -2.0340104 :EIG00031: -2.0339343 -2.0339167 -1.4883071 -1.4787591 -0.4310893 :EIG00036: -0.4305268 -0.4254864 -0.3859587 -0.3803395 -0.3803242 :EIG00041: -0.3408855 -0.2408970 -0.2235339 -0.2036573 0.1555650 :EIG00046: 0.1718464 0.1822258 0.2746969 0.2867735 0.2879597 :EIG00051: 0.2957963 0.2992981 0.3259551 0.3389509 0.3549817 :EIG00056: 0.3551886 0.3708299 0.3718208 0.3841084 0.3885541 :EIG00061: 0.4294699 0.4316829 0.4345495 0.4409068 0.4533140 :EIG00066: 0.4550729 0.4726233 0.4735524 0.4925311 0.4934521 :EIG00071: 0.5148505 0.5364553 0.5461206 0.5882633 0.6941627 :EIG00076: 0.7004226 0.7012591 0.7540609 0.7670737 0.8231541 :EIG00081: 0.8282795 0.8541787 0.8794545 0.9342693 0.9344843 :EIG00086: 0.9371408 0.9405364 0.9516647 0.9726602 0.9808840 :EIG00091: 1.0273959 1.0995662 1.0996544 1.1026191 1.1055191 :EIG00096: 1.1241931 1.1335216 1.1537839 1.1547217 1.1564045 :EIG00101: 1.1598314 1.1621767 1.1622005 1.1743312 1.1778862 :EIG00106: 1.1808483 1.1889278 1.2083442 1.2085726 1.2378947 :EIG00111: 1.2605996 1.2728455 1.3129961 1.3777580 1.3777656 :EIG00116: 1.4451830 1.4467328 1.4823736 1.5007203 1.5061220 :EIG00121: 1.5099293 1.5309969 1.5426114 1.5610390 1.5613141 :EIG00126: 1.5636346 1.6006989 1.6141744 1.6343886 1.6400169 :EIG00131: 1.7239561 1.7311462 1.7608076 1.7963542 1.8693745 :EIG00136: 1.8803911 1.9239015 1.9356919 1.9373725 1.9983037 :EIG00141: 1.9984364 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387397 0.417789 2.00000000 :BAN00061: 61 0.400111 0.432677 2.00000000 :BAN00062: 62 0.414486 0.435509 2.00000000 :BAN00063: 63 0.416760 0.449483 2.00000000 :BAN00064: 64 0.417878 0.454758 2.00000000 :BAN00065: 65 0.425810 0.469902 2.00000000 :BAN00066: 66 0.427286 0.472714 2.00000000 :BAN00067: 67 0.437203 0.480161 2.00000000 :BAN00068: 68 0.437806 0.496000 1.93439556 :BAN00069: 69 0.478248 0.570028 0.06363768 :BAN00070: 70 0.483737 0.574847 0.00196676 :BAN00071: 71 0.508424 0.598992 0.00000000 :BAN00072: 72 0.514834 0.605169 0.00000000 :BAN00073: 73 0.536064 0.632267 0.00000000 :BAN00074: 74 0.546082 0.634594 0.00000000 :BAN00075: 75 0.585443 0.694163 0.00000000 Energy to separate low and high energystates: 0.10557 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.208175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3480 0.0264 2.1514 2.1554 2.1233 1.1482 1.0679 1.0460 1.1015 0.9844 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3681 0.2885 5.2724 0.4244 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.94147 0.24985 0.69162 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0478 0.0264 2.1549 2.1504 2.1210 1.4389 1.2803 1.5070 1.3886 1.4330 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3644 0.2894 6.9722 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.52890 -0.85407 1.38297 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812520 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587810.0171 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5703 0.2900 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19930 2.63915 0.44623 -0.24693 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059447 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0409 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1903 0.2848 0.1996 0.3430 0.0232 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79829 -0.82280 4.41034 4.38795 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.904668494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137869607 Ry :2S 001: 2S -59.077698206 Ry :2PP001: 2P* -50.879002332 Ry :2P 001: 2P -49.963858571 Ry :3S 001: 3S -5.841855406 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137855934 Ry :2S 002: 2S -59.077741331 Ry :2PP002: 2P* -50.879037385 Ry :2P 002: 2P -49.963894345 Ry :3S 002: 3S -5.841980899 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.055 390.054 0.584 0.000 :1S 003: 1S -858.597220706 Ry :2S 003: 2S -108.076787639 Ry :2PP003: 2P* -96.557289072 Ry :2P 003: 2P -93.875521524 Ry :3S 003: 3S -12.950731051 Ry :3PP003: 3P* -9.080318778 Ry :3P 003: 3P -8.710322607 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446465936 Ry :2S 004: 2S -430.952637829 Ry :2PP004: 2P* -406.070583855 Ry :2P 004: 2P -378.049353393 Ry :3S 004: 3S -90.137472464 Ry :3PP004: 3P* -79.675031214 Ry :3P 004: 3P -74.261564821 Ry :3DD004: 3D* -55.838432158 Ry :3D 004: 3D -54.683135801 Ry :4S 004: 4S -16.849859286 Ry :4PP004: 4P* -13.046357080 Ry :4P 004: 4P -11.908873719 Ry :4DD004: 4D* -5.687579910 Ry :4D 004: 4D -5.494481105 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097810 0.000000 14798.379266 14804.477076 :RTO002: 2 6.098814 0.000000 14798.377307 14804.476121 :RTO003: 3 40.485341 0.000000 34820.811153 34861.296494 :RTO004: 4 272.516061 0.000000 320142.197141 320414.713202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4139347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0554190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0540365 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114365 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99249 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4217488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114452 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003754 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0006034 for atom 1 spin 1) 0.0002182 :BIG check (qbig,qrms,qtot) 0.201D-03 0.226D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60375 DISTAN 0.702D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.334D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Bounds 0.106D+00 0.200D+00 0.260D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.342 RED 1.274 PRED 0.742 NEXT 0.384 :INFO : DMIXM and Projections 0.106D+00 0.384D+00 :DIRP : |BROYD|= 0.327D-03 |PRATT|= 0.199D-03 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.818D-03 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4220225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114230 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95394299 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.957 -65.956 -0.295 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.295 0.000 -65.956 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.295000000 0.000000000 -65.956000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51383E+00 :EFG001: EFG = 0.92883 *10**21 V / m**2 V20 TOT/SRF= 0.80439 -0.02748 V22 TOT/SRF= -0.26844 -0.00105 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73286 0.00000 0.00000 -0.73286 0.00000 0.00000 0.00000 -0.19597 0.00000 0.00000 -0.19597 0.00000 0.00000 0.00000 0.92883 0.00000 0.00000 0.92883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.57802 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51369E+00 :EFG002: EFG = 0.89048 *10**21 V / m**2 V20 TOT/SRF= 0.77118 -0.02756 V22 TOT/SRF= -0.28598 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73122 0.00000 0.00000 -0.73122 0.00000 0.00000 0.00000 -0.15926 0.00000 0.00000 -0.15926 0.00000 0.00000 0.00000 0.89048 0.00000 0.00000 0.89048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64230 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29443E+00 :EFG003: EFG = 0.43014 *10**21 V / m**2 V20 TOT/SRF= -0.17041 0.00145 V22 TOT/SRF= -0.33169 -0.00610 V22M TOT/SRF= 0.00601 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23330 0.00601 0.00000 -0.23336 0.00000 0.00000 0.00601 0.43008 0.00000 0.00000 0.43014 0.00000 0.00000 0.00000 -0.19678 0.00000 0.00000 -0.19678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0091 0.0000 -0.0091 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.08504 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85952 *10**21 V / m**2 V20 TOT/SRF= 3.84408 0.02143 V22 TOT/SRF= -6.64014 -0.03682 V22M TOT/SRF= 0.00171 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85952 0.00171 0.00000 -8.85952 0.00000 0.00000 0.00171 4.42076 0.00000 0.00000 4.42076 0.00000 0.00000 0.00000 4.43876 0.00000 0.00000 4.43876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.472 -455.472 -0.704 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749217E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436183E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156325E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156325E-04 :DEN : DENSITY INTEGRALS = -24452.60883140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35700 -0.35700 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60388 -0.60388 :VZERO:v0,v0c,v0x -1.13529 -0.35700 -0.77829 v5,v5c,v5x -1.13529 -0.35700 -0.77829 :VZERY:v0,v0c,v0x -1.41353 -0.60388 -0.80965 v5,v5c,v5x -1.41353 -0.60388 -0.80965 :VZERX:v0,v0c,v0x -0.46402 0.19289 -0.65691 v5,v5c,v5x -0.46402 0.19289 -0.65691 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836588 -3.3829637 -3.3820732 -3.3814412 -3.3778834 :EIG00006: -3.3773164 -3.3762806 -3.3757980 -3.3726315 -3.3720454 :EIG00011: -3.3720441 -3.3715083 -2.0353949 -2.0353306 -2.0352033 :EIG00016: -2.0351778 -2.0351713 -2.0351094 -2.0350484 -2.0350439 :EIG00021: -2.0350362 -2.0350300 -2.0348097 -2.0348071 -2.0343142 :EIG00026: -2.0343021 -2.0342314 -2.0340960 -2.0340551 -2.0340060 :EIG00031: -2.0339301 -2.0339127 -1.4883226 -1.4787748 -0.4311015 :EIG00036: -0.4305408 -0.4254936 -0.3859691 -0.3803526 -0.3803391 :EIG00041: -0.3408713 -0.2408854 -0.2235206 -0.2036476 0.1555786 :EIG00046: 0.1718565 0.1822442 0.2747168 0.2867839 0.2879769 :EIG00051: 0.2958042 0.2993100 0.3259782 0.3389663 0.3549954 :EIG00056: 0.3552025 0.3708487 0.3718284 0.3841307 0.3885668 :EIG00061: 0.4294797 0.4316960 0.4345622 0.4409283 0.4533239 :EIG00066: 0.4550922 0.4726494 0.4735698 0.4925428 0.4934680 :EIG00071: 0.5148733 0.5364819 0.5461306 0.5882583 0.6941741 :EIG00076: 0.7004287 0.7012693 0.7540697 0.7670811 0.8231549 :EIG00081: 0.8282822 0.8541875 0.8794724 0.9342693 0.9344884 :EIG00086: 0.9371408 0.9405398 0.9516559 0.9726617 0.9808941 :EIG00091: 1.0273874 1.0995522 1.0996416 1.1026076 1.1055254 :EIG00096: 1.1241813 1.1335060 1.1537653 1.1547126 1.1563871 :EIG00101: 1.1598166 1.1621647 1.1621889 1.1743269 1.1778685 :EIG00106: 1.1808280 1.1889101 1.2083508 1.2085835 1.2378842 :EIG00111: 1.2606041 1.2728510 1.3129975 1.3777599 1.3777679 :EIG00116: 1.4451860 1.4467430 1.4823843 1.5007303 1.5061266 :EIG00121: 1.5099398 1.5310037 1.5426161 1.5610371 1.5613141 :EIG00126: 1.5636492 1.6007096 1.6141721 1.6344000 1.6400379 :EIG00131: 1.7239619 1.7311497 1.7608126 1.7963672 1.8693840 :EIG00136: 1.8804029 1.9239035 1.9357002 1.9373820 1.9983129 :EIG00141: 1.9984470 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387420 0.417801 2.00000000 :BAN00061: 61 0.400122 0.432691 2.00000000 :BAN00062: 62 0.414534 0.435519 2.00000000 :BAN00063: 63 0.416777 0.449504 2.00000000 :BAN00064: 64 0.417905 0.454777 2.00000000 :BAN00065: 65 0.425826 0.469916 2.00000000 :BAN00066: 66 0.427301 0.472737 2.00000000 :BAN00067: 67 0.437216 0.480180 2.00000000 :BAN00068: 68 0.437815 0.496016 1.93442962 :BAN00069: 69 0.478266 0.570032 0.06360868 :BAN00070: 70 0.483752 0.574853 0.00196170 :BAN00071: 71 0.508436 0.598998 0.00000000 :BAN00072: 72 0.514857 0.605176 0.00000000 :BAN00073: 73 0.536072 0.632279 0.00000000 :BAN00074: 74 0.546109 0.634606 0.00000000 :BAN00075: 75 0.585452 0.694174 0.00000000 Energy to separate low and high energystates: 0.10558 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48447 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57410 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3471 0.0264 2.1514 2.1554 2.1233 1.1480 1.0678 1.0457 1.1014 0.9842 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3681 0.2885 5.2715 0.4245 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93630 0.24725 0.68905 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0484 0.0264 2.1549 2.1504 2.1210 1.4391 1.2804 1.5070 1.3887 1.4332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2550 0.3644 0.2895 6.9728 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.52548 -0.85314 1.37862 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812553 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587810.0171 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5703 0.2901 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19875 2.64113 0.44669 -0.24794 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059507 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1903 0.2848 0.1996 0.3430 0.0232 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79792 -0.82369 4.41017 4.38774 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.903434495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137772337 Ry :2S 001: 2S -59.077620949 Ry :2PP001: 2P* -50.878922051 Ry :2P 001: 2P -49.963778555 Ry :3S 001: 3S -5.841804732 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137856337 Ry :2S 002: 2S -59.077754084 Ry :2PP002: 2P* -50.879048352 Ry :2P 002: 2P -49.963905460 Ry :3S 002: 3S -5.841995067 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.757 389.757 0.469 0.000 :1S 003: 1S -858.597224547 Ry :2S 003: 2S -108.076789986 Ry :2PP003: 2P* -96.557291730 Ry :2P 003: 2P -93.875524141 Ry :3S 003: 3S -12.950727764 Ry :3PP003: 3P* -9.080315422 Ry :3P 003: 3P -8.710319119 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446486126 Ry :2S 004: 2S -430.952659728 Ry :2PP004: 2P* -406.070605312 Ry :2P 004: 2P -378.049374996 Ry :3S 004: 3S -90.137498382 Ry :3PP004: 3P* -79.675056950 Ry :3P 004: 3P -74.261590697 Ry :3DD004: 3D* -55.838457520 Ry :3D 004: 3D -54.683161222 Ry :4S 004: 4S -16.849884726 Ry :4PP004: 4P* -13.046382316 Ry :4P 004: 4P -11.908898750 Ry :4DD004: 4D* -5.687604292 Ry :4D 004: 4D -5.494505403 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097666 0.000000 14798.378583 14804.476249 :RTO002: 2 6.098815 0.000000 14798.377264 14804.476080 :RTO003: 3 40.485349 0.000000 34820.811331 34861.296680 :RTO004: 4 272.517328 0.000000 320142.196991 320414.714320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4141852 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546532 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114559 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569993 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99284 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4220225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114230 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0002780 for atom 2 spin 1) 0.0000965 :BIG check (qbig,qrms,qtot) 0.927D-04 0.949D-04 0.965D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60369 DISTAN 0.802D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.124D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Bounds 0.212D+00 0.200D+00 0.215D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.113 RED 0.477 PRED 0.384 NEXT 0.466 :INFO : DMIXM and Projections 0.200D+00 0.466D+00 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.400D-03 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.735D-03 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4216465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114731 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95390778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.715 -65.715 -0.235 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.235 0.000 -65.715 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.235000000 0.000000000 -65.715000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51380E+00 :EFG001: EFG = 0.93180 *10**21 V / m**2 V20 TOT/SRF= 0.80696 -0.02749 V22 TOT/SRF= -0.27429 -0.00107 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74019 0.00000 0.00000 -0.74019 0.00000 0.00000 0.00000 -0.19161 0.00000 0.00000 -0.19161 0.00000 0.00000 0.00000 0.93180 0.00000 0.00000 0.93180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58873 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51366E+00 :EFG002: EFG = 0.89372 *10**21 V / m**2 V20 TOT/SRF= 0.77399 -0.02757 V22 TOT/SRF= -0.28763 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73449 0.00000 0.00000 -0.73449 0.00000 0.00000 0.00000 -0.15923 0.00000 0.00000 -0.15923 0.00000 0.00000 0.00000 0.89372 0.00000 0.00000 0.89372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64367 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29441E+00 :EFG003: EFG = 0.43042 *10**21 V / m**2 V20 TOT/SRF= -0.17016 0.00145 V22 TOT/SRF= -0.33212 -0.00612 V22M TOT/SRF= 0.00646 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23387 0.00646 0.00000 -0.23394 0.00000 0.00000 0.00646 0.43036 0.00000 0.00000 0.43042 0.00000 0.00000 0.00000 -0.19649 0.00000 0.00000 -0.19649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0097 0.0000 -0.0097 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.08701 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85565 *10**21 V / m**2 V20 TOT/SRF= 3.84164 0.02143 V22 TOT/SRF= -6.63768 -0.03681 V22M TOT/SRF= 0.00025 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85565 0.00025 0.00000 -8.85565 0.00000 0.00000 0.00025 4.41970 0.00000 0.00000 4.41970 0.00000 0.00000 0.00000 4.43595 0.00000 0.00000 4.43595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.783 -455.782 -0.620 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749080E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435677E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435677E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156827E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2156827E-04 :DEN : DENSITY INTEGRALS = -24452.60945392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77828 v5,v5c,v5x -1.13526 -0.35699 -0.77828 :VZERY:v0,v0c,v0x -1.41350 -0.60386 -0.80964 v5,v5c,v5x -1.41350 -0.60386 -0.80964 :VZERX:v0,v0c,v0x -0.46402 0.19289 -0.65690 v5,v5c,v5x -0.46402 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836692 -3.3829797 -3.3820670 -3.3814350 -3.3778931 :EIG00006: -3.3773330 -3.3762741 -3.3757914 -3.3726465 -3.3720604 :EIG00011: -3.3720591 -3.3715234 -2.0353966 -2.0353317 -2.0352050 :EIG00016: -2.0351795 -2.0351730 -2.0351113 -2.0350500 -2.0350454 :EIG00021: -2.0350374 -2.0350312 -2.0348116 -2.0348090 -2.0343163 :EIG00026: -2.0343042 -2.0342335 -2.0340981 -2.0340563 -2.0340072 :EIG00031: -2.0339312 -2.0339139 -1.4883208 -1.4787729 -0.4311001 :EIG00036: -0.4305404 -0.4254980 -0.3859719 -0.3803505 -0.3803382 :EIG00041: -0.3408869 -0.2408978 -0.2235340 -0.2036592 0.1555596 :EIG00046: 0.1718445 0.1822284 0.2747055 0.2867644 0.2879667 :EIG00051: 0.2957951 0.2992976 0.3259676 0.3389533 0.3549794 :EIG00056: 0.3551877 0.3708355 0.3718085 0.3841208 0.3885465 :EIG00061: 0.4294661 0.4316846 0.4345455 0.4409206 0.4533049 :EIG00066: 0.4550864 0.4726439 0.4735599 0.4925257 0.4934577 :EIG00071: 0.5148677 0.5364777 0.5461150 0.5882532 0.6941647 :EIG00076: 0.7004163 0.7012630 0.7540556 0.7670720 0.8231471 :EIG00081: 0.8282709 0.8541715 0.8794577 0.9342579 0.9344803 :EIG00086: 0.9371333 0.9405337 0.9516549 0.9726539 0.9808780 :EIG00091: 1.0273843 1.0995523 1.0996428 1.1026075 1.1055091 :EIG00096: 1.1241809 1.1335066 1.1537679 1.1547085 1.1563898 :EIG00101: 1.1598166 1.1621624 1.1621868 1.1743229 1.1778708 :EIG00106: 1.1808309 1.1889111 1.2083367 1.2085726 1.2378812 :EIG00111: 1.2605959 1.2728390 1.3129900 1.3777499 1.3777581 :EIG00116: 1.4451777 1.4467289 1.4823714 1.5007165 1.5061148 :EIG00121: 1.5099237 1.5309895 1.5426022 1.5610275 1.5613070 :EIG00126: 1.5636334 1.6006958 1.6141638 1.6343814 1.6400190 :EIG00131: 1.7239503 1.7311399 1.7607979 1.7963489 1.8693661 :EIG00136: 1.8803856 1.9238931 1.9356852 1.9373709 1.9982953 :EIG00141: 1.9984308 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387410 0.417790 2.00000000 :BAN00061: 61 0.400106 0.432676 2.00000000 :BAN00062: 62 0.414526 0.435506 2.00000000 :BAN00063: 63 0.416763 0.449497 2.00000000 :BAN00064: 64 0.417894 0.454771 2.00000000 :BAN00065: 65 0.425813 0.469904 2.00000000 :BAN00066: 66 0.427287 0.472732 2.00000000 :BAN00067: 67 0.437203 0.480168 2.00000000 :BAN00068: 68 0.437804 0.496008 1.93443279 :BAN00069: 69 0.478257 0.570023 0.06360850 :BAN00070: 70 0.483741 0.574844 0.00195870 :BAN00071: 71 0.508421 0.598990 0.00000000 :BAN00072: 72 0.514851 0.605168 0.00000000 :BAN00073: 73 0.536056 0.632269 0.00000000 :BAN00074: 74 0.546105 0.634596 0.00000000 :BAN00075: 75 0.585437 0.694165 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3472 0.0264 2.1514 2.1554 2.1233 1.1481 1.0677 1.0457 1.1014 0.9843 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3681 0.2885 5.2716 0.4244 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.92845 0.24343 0.68502 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0483 0.0264 2.1549 2.1504 2.1210 1.4391 1.2803 1.5070 1.3887 1.4332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3644 0.2894 6.9727 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.52288 -0.85266 1.37554 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812545 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587810.0172 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5703 0.2900 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19879 2.64077 0.44674 -0.24795 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059485 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1903 0.2848 0.1996 0.3430 0.0232 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79754 -0.82359 4.40994 4.38760 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.904411117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137750834 Ry :2S 001: 2S -59.077611161 Ry :2PP001: 2P* -50.878910397 Ry :2P 001: 2P -49.963767065 Ry :3S 001: 3S -5.841812512 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137845195 Ry :2S 002: 2S -59.077746201 Ry :2PP002: 2P* -50.879039604 Ry :2P 002: 2P -49.963896786 Ry :3S 002: 3S -5.841999953 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.940 389.940 0.417 0.000 :1S 003: 1S -858.597221738 Ry :2S 003: 2S -108.076790257 Ry :2PP003: 2P* -96.557291566 Ry :2P 003: 2P -93.875524033 Ry :3S 003: 3S -12.950728734 Ry :3PP003: 3P* -9.080316437 Ry :3P 003: 3P -8.710320141 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446462002 Ry :2S 004: 2S -430.952638582 Ry :2PP004: 2P* -406.070583416 Ry :2P 004: 2P -378.049353349 Ry :3S 004: 3S -90.137484799 Ry :3PP004: 3P* -79.675042995 Ry :3P 004: 3P -74.261577094 Ry :3DD004: 3D* -55.838442838 Ry :3D 004: 3D -54.683146668 Ry :4S 004: 4S -16.849876929 Ry :4PP004: 4P* -13.046374665 Ry :4P 004: 4P -11.908891329 Ry :4DD004: 4D* -5.687597314 Ry :4D 004: 4D -5.494498502 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097780 0.000000 14798.378116 14804.475896 :RTO002: 2 6.098900 0.000000 14798.376977 14804.475877 :RTO003: 3 40.485167 0.000000 34820.811261 34861.296428 :RTO004: 4 272.516678 0.000000 320142.196005 320414.712683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4142361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0547157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114478 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99280 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4216465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114731 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000283 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000105 :DIS : CHARGE DISTANCE ( 0.0001907 for atom 2 spin 1) 0.0000614 :BIG check (qbig,qrms,qtot) 0.636D-04 0.636D-04 0.614D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60186 DISTAN 0.333D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.884D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Bounds 0.311D+00 0.200D+00 0.268D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.052 RED 0.642 PRED 0.466 NEXT 0.373 :INFO : DMIXM and Projections 0.200D+00 0.373D+00 :DIRP : |BROYD|= 0.514D-03 |PRATT|= 0.163D-03 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.621D-03 |PRATT|= 0.469D-03 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4215315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114810 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95390957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.842 -65.842 -0.203 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.203 0.000 -65.842 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.203000000 0.000000000 -65.842000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93117 *10**21 V / m**2 V20 TOT/SRF= 0.80642 -0.02750 V22 TOT/SRF= -0.27417 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73976 0.00000 0.00000 -0.73976 0.00000 0.00000 0.00000 -0.19142 0.00000 0.00000 -0.19142 0.00000 0.00000 0.00000 0.93117 0.00000 0.00000 0.93117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58887 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.89182 *10**21 V / m**2 V20 TOT/SRF= 0.77234 -0.02758 V22 TOT/SRF= -0.28697 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73288 0.00000 0.00000 -0.73288 0.00000 0.00000 0.00000 -0.15894 0.00000 0.00000 -0.15894 0.00000 0.00000 0.00000 0.89182 0.00000 0.00000 0.89182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64355 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.43036 *10**21 V / m**2 V20 TOT/SRF= -0.16977 0.00145 V22 TOT/SRF= -0.33228 -0.00612 V22M TOT/SRF= 0.00657 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23427 0.00657 0.00000 -0.23433 0.00000 0.00000 0.00657 0.43030 0.00000 0.00000 0.43036 0.00000 0.00000 0.00000 -0.19603 0.00000 0.00000 -0.19603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.08901 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85363 *10**21 V / m**2 V20 TOT/SRF= 3.84028 0.02142 V22 TOT/SRF= -6.63644 -0.03681 V22M TOT/SRF= -0.00084 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85363 -0.00084 0.00000 -8.85363 0.00000 0.00000 -0.00084 4.41926 0.00000 0.00000 4.41926 0.00000 0.00000 0.00000 4.43437 0.00000 0.00000 4.43437 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.888 -455.888 -0.692 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748907E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435441E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157255E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157255E-04 :DEN : DENSITY INTEGRALS = -24452.61052651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836623 -3.3829767 -3.3820636 -3.3814316 -3.3778856 :EIG00006: -3.3773304 -3.3762709 -3.3757882 -3.3726364 -3.3720504 :EIG00011: -3.3720503 -3.3715147 -2.0354024 -2.0353375 -2.0352108 :EIG00016: -2.0351853 -2.0351788 -2.0351171 -2.0350558 -2.0350511 :EIG00021: -2.0350431 -2.0350369 -2.0348174 -2.0348148 -2.0343222 :EIG00026: -2.0343100 -2.0342393 -2.0341039 -2.0340621 -2.0340129 :EIG00031: -2.0339369 -2.0339196 -1.4883186 -1.4787706 -0.4310985 :EIG00036: -0.4305391 -0.4254984 -0.3859712 -0.3803486 -0.3803367 :EIG00041: -0.3408944 -0.2409046 -0.2235413 -0.2036651 0.1555537 :EIG00046: 0.1718402 0.1822222 0.2747022 0.2867642 0.2879654 :EIG00051: 0.2957906 0.2992930 0.3259660 0.3389496 0.3549760 :EIG00056: 0.3551839 0.3708343 0.3718103 0.3841227 0.3885480 :EIG00061: 0.4294690 0.4316785 0.4345495 0.4409205 0.4533104 :EIG00066: 0.4550901 0.4726454 0.4735587 0.4925271 0.4934581 :EIG00071: 0.5148690 0.5364797 0.5461170 0.5882521 0.6941606 :EIG00076: 0.7004157 0.7012618 0.7540503 0.7670707 0.8231457 :EIG00081: 0.8282685 0.8541691 0.8794539 0.9342548 0.9344772 :EIG00086: 0.9371305 0.9405317 0.9516550 0.9726514 0.9808751 :EIG00091: 1.0273842 1.0995539 1.0996445 1.1026083 1.1055056 :EIG00096: 1.1241822 1.1335084 1.1537705 1.1547092 1.1563926 :EIG00101: 1.1598183 1.1621632 1.1621877 1.1743221 1.1778737 :EIG00106: 1.1808341 1.1889134 1.2083318 1.2085676 1.2378816 :EIG00111: 1.2605927 1.2728346 1.3129871 1.3777469 1.3777552 :EIG00116: 1.4451742 1.4467239 1.4823656 1.5007121 1.5061111 :EIG00121: 1.5099175 1.5309857 1.5425973 1.5610262 1.5613057 :EIG00126: 1.5636283 1.6006908 1.6141625 1.6343758 1.6400106 :EIG00131: 1.7239463 1.7311379 1.7607946 1.7963422 1.8693610 :EIG00136: 1.8803798 1.9238901 1.9356794 1.9373669 1.9982906 :EIG00141: 1.9984262 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387412 0.417793 2.00000000 :BAN00061: 61 0.400108 0.432680 2.00000000 :BAN00062: 62 0.414525 0.435508 2.00000000 :BAN00063: 63 0.416765 0.449500 2.00000000 :BAN00064: 64 0.417894 0.454775 2.00000000 :BAN00065: 65 0.425816 0.469904 2.00000000 :BAN00066: 66 0.427290 0.472733 2.00000000 :BAN00067: 67 0.437206 0.480170 2.00000000 :BAN00068: 68 0.437806 0.496008 1.93442255 :BAN00069: 69 0.478256 0.570024 0.06361528 :BAN00070: 70 0.483741 0.574844 0.00196217 :BAN00071: 71 0.508421 0.598989 0.00000000 :BAN00072: 72 0.514852 0.605167 0.00000000 :BAN00073: 73 0.536059 0.632268 0.00000000 :BAN00074: 74 0.546107 0.634595 0.00000000 :BAN00075: 75 0.585438 0.694161 0.00000000 Energy to separate low and high energystates: 0.10555 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3472 0.0264 2.1514 2.1554 2.1233 1.1481 1.0677 1.0457 1.1013 0.9843 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3681 0.2885 5.2716 0.4244 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.92962 0.24279 0.68683 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0482 0.0264 2.1549 2.1504 2.1210 1.4390 1.2803 1.5070 1.3887 1.4332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3644 0.2894 6.9726 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.52381 -0.85331 1.37712 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812564 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587810.0172 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5703 0.2900 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19894 2.64038 0.44668 -0.24774 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059483 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1903 0.2848 0.1996 0.3430 0.0232 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79743 -0.82356 4.40984 4.38758 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.904581809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137736533 Ry :2S 001: 2S -59.077601966 Ry :2PP001: 2P* -50.878900355 Ry :2P 001: 2P -49.963757097 Ry :3S 001: 3S -5.841811020 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137816555 Ry :2S 002: 2S -59.077720317 Ry :2PP002: 2P* -50.879012984 Ry :2P 002: 2P -49.963870232 Ry :3S 002: 3S -5.841988263 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 390.003 390.003 0.456 0.000 :1S 003: 1S -858.597224222 Ry :2S 003: 2S -108.076794286 Ry :2PP003: 2P* -96.557295326 Ry :2P 003: 2P -93.875527827 Ry :3S 003: 3S -12.950734426 Ry :3PP003: 3P* -9.080322122 Ry :3P 003: 3P -8.710325840 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446447962 Ry :2S 004: 2S -430.952625848 Ry :2PP004: 2P* -406.070570342 Ry :2P 004: 2P -378.049340389 Ry :3S 004: 3S -90.137475741 Ry :3PP004: 3P* -79.675033754 Ry :3P 004: 3P -74.261568032 Ry :3DD004: 3D* -55.838433230 Ry :3D 004: 3D -54.683137124 Ry :4S 004: 4S -16.849871147 Ry :4PP004: 4P* -13.046368984 Ry :4P 004: 4P -11.908885796 Ry :4DD004: 4D* -5.687592075 Ry :4D 004: 4D -5.494493311 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097796 0.000000 14798.377912 14804.475707 :RTO002: 2 6.098920 0.000000 14798.376668 14804.475588 :RTO003: 3 40.485214 0.000000 34820.811204 34861.296418 :RTO004: 4 272.516454 0.000000 320142.195488 320414.711943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4143834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114692 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99275 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4215315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114810 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000088 :DIS : CHARGE DISTANCE ( 0.0000260 for atom 1 spin 1) 0.0000166 :BIG check (qbig,qrms,qtot) 0.868D-05 0.124D-04 0.166D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60102 DISTAN 0.117D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.268D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.297D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Bounds 0.400D+00 0.200D+00 0.219D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.966 RED 0.309 PRED 0.373 NEXT 0.457 :INFO : DMIXM and Projections 0.200D+00 0.457D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.556D-04 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.144D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4216123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545257 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114700 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95387983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.885 -65.885 -0.236 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.236 0.000 -65.885 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.236000000 0.000000000 -65.885000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93055 *10**21 V / m**2 V20 TOT/SRF= 0.80588 -0.02751 V22 TOT/SRF= -0.27309 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73836 0.00000 0.00000 -0.73836 0.00000 0.00000 0.00000 -0.19218 0.00000 0.00000 -0.19218 0.00000 0.00000 0.00000 0.93055 0.00000 0.00000 0.93055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58694 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.89001 *10**21 V / m**2 V20 TOT/SRF= 0.77077 -0.02759 V22 TOT/SRF= -0.28632 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73133 0.00000 0.00000 -0.73133 0.00000 0.00000 0.00000 -0.15869 0.00000 0.00000 -0.15869 0.00000 0.00000 0.00000 0.89001 0.00000 0.00000 0.89001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64341 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42994 *10**21 V / m**2 V20 TOT/SRF= -0.16889 0.00145 V22 TOT/SRF= -0.33236 -0.00612 V22M TOT/SRF= 0.00659 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23486 0.00659 0.00000 -0.23492 0.00000 0.00000 0.00659 0.42987 0.00000 0.00000 0.42994 0.00000 0.00000 0.00000 -0.19501 0.00000 0.00000 -0.19501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09283 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85253 *10**21 V / m**2 V20 TOT/SRF= 3.83929 0.02142 V22 TOT/SRF= -6.63592 -0.03681 V22M TOT/SRF= -0.00201 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85253 -0.00201 0.00000 -8.85253 0.00000 0.00000 -0.00201 4.41930 0.00000 0.00000 4.41930 0.00000 0.00000 0.00000 4.43323 0.00000 0.00000 4.43323 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.833 -455.833 -0.722 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435329E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157791E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157791E-04 :DEN : DENSITY INTEGRALS = -24452.61129238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836576 -3.3829730 -3.3820640 -3.3814320 -3.3778808 :EIG00006: -3.3773268 -3.3762715 -3.3757889 -3.3726281 -3.3720426 :EIG00011: -3.3720419 -3.3715070 -2.0354035 -2.0353387 -2.0352119 :EIG00016: -2.0351864 -2.0351799 -2.0351184 -2.0350572 -2.0350523 :EIG00021: -2.0350444 -2.0350382 -2.0348187 -2.0348161 -2.0343235 :EIG00026: -2.0343112 -2.0342405 -2.0341051 -2.0340633 -2.0340141 :EIG00031: -2.0339381 -2.0339209 -1.4883182 -1.4787702 -0.4310978 :EIG00036: -0.4305387 -0.4254974 -0.3859702 -0.3803479 -0.3803364 :EIG00041: -0.3408939 -0.2409045 -0.2235411 -0.2036649 0.1555553 :EIG00046: 0.1718415 0.1822229 0.2747033 0.2867688 0.2879667 :EIG00051: 0.2957911 0.2992940 0.3259663 0.3389509 0.3549784 :EIG00056: 0.3551853 0.3708364 0.3718147 0.3841265 0.3885537 :EIG00061: 0.4294739 0.4316788 0.4345555 0.4409220 0.4533175 :EIG00066: 0.4550921 0.4726468 0.4735604 0.4925320 0.4934601 :EIG00071: 0.5148692 0.5364818 0.5461198 0.5882533 0.6941614 :EIG00076: 0.7004188 0.7012626 0.7540517 0.7670724 0.8231474 :EIG00081: 0.8282699 0.8541720 0.8794559 0.9342560 0.9344780 :EIG00086: 0.9371314 0.9405328 0.9516556 0.9726524 0.9808780 :EIG00091: 1.0273851 1.0995546 1.0996451 1.1026088 1.1055082 :EIG00096: 1.1241827 1.1335089 1.1537708 1.1547102 1.1563932 :EIG00101: 1.1598188 1.1621638 1.1621883 1.1743230 1.1778742 :EIG00106: 1.1808345 1.1889138 1.2083329 1.2085682 1.2378823 :EIG00111: 1.2605939 1.2728355 1.3129880 1.3777478 1.3777563 :EIG00116: 1.4451748 1.4467254 1.4823664 1.5007140 1.5061125 :EIG00121: 1.5099187 1.5309876 1.5425983 1.5610280 1.5613070 :EIG00126: 1.5636294 1.6006921 1.6141640 1.6343777 1.6400113 :EIG00131: 1.7239476 1.7311397 1.7607969 1.7963436 1.8693634 :EIG00136: 1.8803814 1.9238914 1.9356806 1.9373683 1.9982930 :EIG00141: 1.9984283 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387416 0.417797 2.00000000 :BAN00061: 61 0.400113 0.432686 2.00000000 :BAN00062: 62 0.414527 0.435512 2.00000000 :BAN00063: 63 0.416769 0.449502 2.00000000 :BAN00064: 64 0.417897 0.454777 2.00000000 :BAN00065: 65 0.425820 0.469906 2.00000000 :BAN00066: 66 0.427295 0.472735 2.00000000 :BAN00067: 67 0.437211 0.480173 2.00000000 :BAN00068: 68 0.437810 0.496010 1.93441356 :BAN00069: 69 0.478257 0.570026 0.06362070 :BAN00070: 70 0.483744 0.574847 0.00196575 :BAN00071: 71 0.508425 0.598991 0.00000000 :BAN00072: 72 0.514853 0.605169 0.00000000 :BAN00073: 73 0.536062 0.632270 0.00000000 :BAN00074: 74 0.546108 0.634597 0.00000000 :BAN00075: 75 0.585440 0.694161 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3472 0.0264 2.1514 2.1554 2.1233 1.1481 1.0678 1.0457 1.1014 0.9843 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3681 0.2885 5.2716 0.4244 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93218 0.24324 0.68894 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0481 0.0264 2.1549 2.1504 2.1210 1.4390 1.2803 1.5070 1.3887 1.4331 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3644 0.2894 6.9725 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.52489 -0.85389 1.37878 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812573 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587810.0172 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5704 0.2900 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19890 2.64023 0.44658 -0.24768 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059486 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1903 0.2848 0.1996 0.3430 0.0232 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79749 -0.82359 4.40984 4.38765 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.904407496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137727876 Ry :2S 001: 2S -59.077597684 Ry :2PP001: 2P* -50.878895398 Ry :2P 001: 2P -49.963752197 Ry :3S 001: 3S -5.841809565 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137799931 Ry :2S 002: 2S -59.077706440 Ry :2PP002: 2P* -50.878998501 Ry :2P 002: 2P -49.963855800 Ry :3S 002: 3S -5.841981711 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.975 389.975 0.470 0.000 :1S 003: 1S -858.597222576 Ry :2S 003: 2S -108.076793525 Ry :2PP003: 2P* -96.557294375 Ry :2P 003: 2P -93.875526901 Ry :3S 003: 3S -12.950735711 Ry :3PP003: 3P* -9.080323394 Ry :3P 003: 3P -8.710327133 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446443315 Ry :2S 004: 2S -430.952621888 Ry :2PP004: 2P* -406.070566192 Ry :2P 004: 2P -378.049336302 Ry :3S 004: 3S -90.137473925 Ry :3PP004: 3P* -79.675031831 Ry :3P 004: 3P -74.261566210 Ry :3DD004: 3D* -55.838431087 Ry :3D 004: 3D -54.683135018 Ry :4S 004: 4S -16.849870824 Ry :4PP004: 4P* -13.046368682 Ry :4P 004: 4P -11.908885538 Ry :4DD004: 4D* -5.687591860 Ry :4D 004: 4D -5.494493106 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097779 0.000000 14798.377830 14804.475608 :RTO002: 2 6.098913 0.000000 14798.376519 14804.475432 :RTO003: 3 40.485272 0.000000 34820.811149 34861.296421 :RTO004: 4 272.516549 0.000000 320142.195240 320414.711789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4144197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544612 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114787 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99274 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4216123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545257 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114700 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000605 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000071 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000605 for atom 2 spin 1) 0.0000177 :BIG check (qbig,qrms,qtot) 0.202D-04 0.198D-04 0.177D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60071 DISTAN 0.345D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.275D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Bounds 0.210D+00 0.200D+00 0.594D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.032 RED 0.950 PRED 0.457 NEXT 0.168 :INFO : DMIXM and Projections 0.200D+00 0.168D+00 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.168D-04 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.138D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4216175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114714 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95386824 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.858 -65.858 -0.252 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.252 0.000 -65.858 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.252000000 0.000000000 -65.858000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93099 *10**21 V / m**2 V20 TOT/SRF= 0.80626 -0.02751 V22 TOT/SRF= -0.27266 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73816 0.00000 0.00000 -0.73816 0.00000 0.00000 0.00000 -0.19284 0.00000 0.00000 -0.19284 0.00000 0.00000 0.00000 0.93099 0.00000 0.00000 0.93099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58573 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88985 *10**21 V / m**2 V20 TOT/SRF= 0.77063 -0.02759 V22 TOT/SRF= -0.28589 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73082 0.00000 0.00000 -0.73082 0.00000 0.00000 0.00000 -0.15903 0.00000 0.00000 -0.15903 0.00000 0.00000 0.00000 0.88985 0.00000 0.00000 0.88985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64257 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42984 *10**21 V / m**2 V20 TOT/SRF= -0.16879 0.00145 V22 TOT/SRF= -0.33233 -0.00612 V22M TOT/SRF= 0.00654 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23488 0.00654 0.00000 -0.23494 0.00000 0.00000 0.00654 0.42978 0.00000 0.00000 0.42984 0.00000 0.00000 0.00000 -0.19490 0.00000 0.00000 -0.19490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0098 0.0000 -0.0098 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09314 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85239 *10**21 V / m**2 V20 TOT/SRF= 3.83921 0.02142 V22 TOT/SRF= -6.63582 -0.03681 V22M TOT/SRF= -0.00226 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85239 -0.00226 0.00000 -8.85239 0.00000 0.00000 -0.00226 4.41926 0.00000 0.00000 4.41926 0.00000 0.00000 0.00000 4.43313 0.00000 0.00000 4.43313 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.823 -455.822 -0.714 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435310E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157917E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157917E-04 :DEN : DENSITY INTEGRALS = -24452.61130042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836594 -3.3829733 -3.3820673 -3.3814353 -3.3778827 :EIG00006: -3.3773270 -3.3762747 -3.3757920 -3.3726305 -3.3720448 :EIG00011: -3.3720443 -3.3715091 -2.0354004 -2.0353357 -2.0352088 :EIG00016: -2.0351833 -2.0351768 -2.0351153 -2.0350540 -2.0350492 :EIG00021: -2.0350413 -2.0350351 -2.0348156 -2.0348129 -2.0343203 :EIG00026: -2.0343081 -2.0342373 -2.0341019 -2.0340603 -2.0340110 :EIG00031: -2.0339350 -2.0339178 -1.4883187 -1.4787708 -0.4310984 :EIG00036: -0.4305392 -0.4254978 -0.3859707 -0.3803486 -0.3803369 :EIG00041: -0.3408930 -0.2409035 -0.2235401 -0.2036641 0.1555557 :EIG00046: 0.1718416 0.1822229 0.2747029 0.2867688 0.2879656 :EIG00051: 0.2957914 0.2992942 0.3259650 0.3389509 0.3549785 :EIG00056: 0.3551852 0.3708351 0.3718140 0.3841247 0.3885531 :EIG00061: 0.4294727 0.4316793 0.4345541 0.4409208 0.4533166 :EIG00066: 0.4550896 0.4726452 0.4735597 0.4925314 0.4934587 :EIG00071: 0.5148674 0.5364796 0.5461189 0.5882529 0.6941616 :EIG00076: 0.7004188 0.7012620 0.7540521 0.7670716 0.8231471 :EIG00081: 0.8282697 0.8541717 0.8794556 0.9342560 0.9344777 :EIG00086: 0.9371314 0.9405325 0.9516552 0.9726522 0.9808780 :EIG00091: 1.0273848 1.0995542 1.0996445 1.1026082 1.1055083 :EIG00096: 1.1241822 1.1335085 1.1537703 1.1547098 1.1563925 :EIG00101: 1.1598184 1.1621635 1.1621879 1.1743226 1.1778736 :EIG00106: 1.1808339 1.1889134 1.2083333 1.2085683 1.2378820 :EIG00111: 1.2605939 1.2728360 1.3129880 1.3777478 1.3777563 :EIG00116: 1.4451751 1.4467257 1.4823667 1.5007143 1.5061124 :EIG00121: 1.5099192 1.5309879 1.5425987 1.5610279 1.5613065 :EIG00126: 1.5636294 1.6006924 1.6141637 1.6343782 1.6400115 :EIG00131: 1.7239476 1.7311394 1.7607969 1.7963438 1.8693636 :EIG00136: 1.8803815 1.9238915 1.9356810 1.9373680 1.9982931 :EIG00141: 1.9984283 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387414 0.417796 2.00000000 :BAN00061: 61 0.400113 0.432684 2.00000000 :BAN00062: 62 0.414526 0.435511 2.00000000 :BAN00063: 63 0.416768 0.449500 2.00000000 :BAN00064: 64 0.417896 0.454774 2.00000000 :BAN00065: 65 0.425819 0.469906 2.00000000 :BAN00066: 66 0.427294 0.472733 2.00000000 :BAN00067: 67 0.437210 0.480172 2.00000000 :BAN00068: 68 0.437809 0.496008 1.93441314 :BAN00069: 69 0.478257 0.570026 0.06362069 :BAN00070: 70 0.483743 0.574846 0.00196617 :BAN00071: 71 0.508425 0.598991 0.00000000 :BAN00072: 72 0.514851 0.605169 0.00000000 :BAN00073: 73 0.536061 0.632270 0.00000000 :BAN00074: 74 0.546106 0.634597 0.00000000 :BAN00075: 75 0.585440 0.694162 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4301 5.3472 0.0264 2.1514 2.1554 2.1233 1.1481 1.0678 1.0457 1.1014 0.9843 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3681 0.2885 5.2716 0.4244 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93238 0.24384 0.68854 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3927 6.4263 7.0482 0.0264 2.1549 2.1504 2.1210 1.4390 1.2803 1.5070 1.3887 1.4331 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3048 0.2549 0.3644 0.2894 6.9725 0.4009 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.52530 -0.85354 1.37884 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.812566 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.587810.0172 0.0103 0.5291 0.5280 0.5307 2.0047 2.0042 2.0024 2.0022 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5703 0.2900 0.0575 0.3936 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19884 2.64037 0.44658 -0.24773 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.059486 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9418 0.2049 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0469 0.0461 0.0266 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1903 0.2848 0.1996 0.3430 0.0232 0.3941 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79751 -0.82362 4.40988 4.38763 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.904370068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1661764161 = 26.5389214047 sum_i Sigma_oo(i)*n(i)/2= 83.1066972553 *n/2= 83.4360698166 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1938574691 = 26.5418016893 sum_i Sigma_oo(i)*n(i)/2= 83.113469359 *n/2= 83.3804640311 :EORB -1.24308267539 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137731162 Ry :2S 001: 2S -59.077599514 Ry :2PP001: 2P* -50.878897407 Ry :2P 001: 2P -49.963754191 Ry :3S 001: 3S -5.841810222 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137811264 Ry :2S 002: 2S -59.077715328 Ry :2PP002: 2P* -50.879007750 Ry :2P 002: 2P -49.963865016 Ry :3S 002: 3S -5.841985718 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.971 389.971 0.466 0.000 :1S 003: 1S -858.597217133 Ry :2S 003: 2S -108.076788631 Ry :2PP003: 2P* -96.557289370 Ry :2P 003: 2P -93.875521911 Ry :3S 003: 3S -12.950732453 Ry :3PP003: 3P* -9.080320156 Ry :3P 003: 3P -8.710323929 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446445058 Ry :2S 004: 2S -430.952623310 Ry :2PP004: 2P* -406.070567683 Ry :2P 004: 2P -378.049337769 Ry :3S 004: 3S -90.137474854 Ry :3PP004: 3P* -79.675032783 Ry :3P 004: 3P -74.261567142 Ry :3DD004: 3D* -55.838432076 Ry :3D 004: 3D -54.683135999 Ry :4S 004: 4S -16.849871459 Ry :4PP004: 4P* -13.046369315 Ry :4P 004: 4P -11.908886163 Ry :4DD004: 4D* -5.687592478 Ry :4D 004: 4D -5.494493723 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097781 0.000000 14798.377866 14804.475647 :RTO002: 2 6.098911 0.000000 14798.376637 14804.475548 :RTO003: 3 40.485232 0.000000 34820.811097 34861.296328 :RTO004: 4 272.516551 0.000000 320142.195304 320414.711855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4143930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114718 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.99275 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4216175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114714 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000012 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000014 :DIS : CHARGE DISTANCE ( 0.0000124 for atom 2 spin 1) 0.0000042 :BIG check (qbig,qrms,qtot) 0.412D-05 0.428D-05 0.425D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60063 DISTAN 0.159D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.623D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Bounds 0.400D+00 0.200D+00 0.317D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.035 RED 0.232 PRED 0.168 NEXT 0.315 :INFO : DMIXM and Projections 0.200D+00 0.315D+00 :DIRP : |BROYD|= 0.258D-04 |PRATT|= 0.774D-05 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.410D-04 |PRATT|= 0.320D-04 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4216176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114717 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95387520 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.851 -65.851 -0.248 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.248 0.000 -65.851 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.248000000 0.000000000 -65.851000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93118 *10**21 V / m**2 V20 TOT/SRF= 0.80642 -0.02751 V22 TOT/SRF= -0.27250 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73808 0.00000 0.00000 -0.73808 0.00000 0.00000 0.00000 -0.19309 0.00000 0.00000 -0.19309 0.00000 0.00000 0.00000 0.93118 0.00000 0.00000 0.93118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58527 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88984 *10**21 V / m**2 V20 TOT/SRF= 0.77062 -0.02759 V22 TOT/SRF= -0.28578 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73070 0.00000 0.00000 -0.73070 0.00000 0.00000 0.00000 -0.15914 0.00000 0.00000 -0.15914 0.00000 0.00000 0.00000 0.88984 0.00000 0.00000 0.88984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64232 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42981 *10**21 V / m**2 V20 TOT/SRF= -0.16878 0.00145 V22 TOT/SRF= -0.33230 -0.00611 V22M TOT/SRF= 0.00652 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23485 0.00652 0.00000 -0.23491 0.00000 0.00000 0.00652 0.42974 0.00000 0.00000 0.42981 0.00000 0.00000 0.00000 -0.19489 0.00000 0.00000 -0.19489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0098 0.0000 -0.0098 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09312 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85234 *10**21 V / m**2 V20 TOT/SRF= 3.83918 0.02143 V22 TOT/SRF= -6.63579 -0.03681 V22M TOT/SRF= -0.00236 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85234 -0.00236 0.00000 -8.85234 0.00000 0.00000 -0.00236 4.41923 0.00000 0.00000 4.41923 0.00000 0.00000 0.00000 4.43311 0.00000 0.00000 4.43311 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.819 -455.818 -0.716 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742169E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748600E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435302E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435302E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157963E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157963E-04 :DEN : DENSITY INTEGRALS = -24452.61112328 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836601 -3.3829737 -3.3820686 -3.3814366 -3.3778835 :EIG00006: -3.3773273 -3.3762759 -3.3757933 -3.3726316 -3.3720459 :EIG00011: -3.3720454 -3.3715102 -2.0354002 -2.0353355 -2.0352086 :EIG00016: -2.0351831 -2.0351767 -2.0351151 -2.0350539 -2.0350491 :EIG00021: -2.0350412 -2.0350350 -2.0348154 -2.0348128 -2.0343202 :EIG00026: -2.0343079 -2.0342372 -2.0341018 -2.0340601 -2.0340108 :EIG00031: -2.0339349 -2.0339176 -1.4883188 -1.4787708 -0.4310985 :EIG00036: -0.4305393 -0.4254978 -0.3859708 -0.3803487 -0.3803369 :EIG00041: -0.3408930 -0.2409035 -0.2235400 -0.2036641 0.1555557 :EIG00046: 0.1718414 0.1822227 0.2747026 0.2867685 0.2879650 :EIG00051: 0.2957913 0.2992940 0.3259645 0.3389507 0.3549783 :EIG00056: 0.3551849 0.3708345 0.3718136 0.3841238 0.3885527 :EIG00061: 0.4294721 0.4316792 0.4345533 0.4409203 0.4533160 :EIG00066: 0.4550886 0.4726446 0.4735593 0.4925310 0.4934580 :EIG00071: 0.5148666 0.5364786 0.5461184 0.5882528 0.6941614 :EIG00076: 0.7004186 0.7012615 0.7540520 0.7670713 0.8231469 :EIG00081: 0.8282696 0.8541714 0.8794553 0.9342560 0.9344775 :EIG00086: 0.9371314 0.9405322 0.9516550 0.9726521 0.9808778 :EIG00091: 1.0273847 1.0995541 1.0996444 1.1026081 1.1055082 :EIG00096: 1.1241821 1.1335084 1.1537703 1.1547097 1.1563924 :EIG00101: 1.1598183 1.1621634 1.1621879 1.1743225 1.1778735 :EIG00106: 1.1808338 1.1889133 1.2083333 1.2085682 1.2378820 :EIG00111: 1.2605937 1.2728360 1.3129878 1.3777478 1.3777562 :EIG00116: 1.4451750 1.4467256 1.4823666 1.5007142 1.5061123 :EIG00121: 1.5099192 1.5309878 1.5425988 1.5610277 1.5613063 :EIG00126: 1.5636292 1.6006922 1.6141636 1.6343782 1.6400114 :EIG00131: 1.7239475 1.7311391 1.7607968 1.7963437 1.8693635 :EIG00136: 1.8803814 1.9238914 1.9356809 1.9373679 1.9982930 :EIG00141: 1.9984282 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387413 0.417795 2.00000000 :BAN00061: 61 0.400112 0.432683 2.00000000 :BAN00062: 62 0.414525 0.435510 2.00000000 :BAN00063: 63 0.416768 0.449499 2.00000000 :BAN00064: 64 0.417895 0.454773 2.00000000 :BAN00065: 65 0.425818 0.469906 2.00000000 :BAN00066: 66 0.427293 0.472733 2.00000000 :BAN00067: 67 0.437209 0.480171 2.00000000 :BAN00068: 68 0.437808 0.496008 1.93441355 :BAN00069: 69 0.478256 0.570025 0.06362028 :BAN00070: 70 0.483743 0.574846 0.00196618 :BAN00071: 71 0.508424 0.598990 0.00000000 :BAN00072: 72 0.514850 0.605168 0.00000000 :BAN00073: 73 0.536061 0.632269 0.00000000 :BAN00074: 74 0.546105 0.634596 0.00000000 :BAN00075: 75 0.585439 0.694161 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.201984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3426 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2670 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92396 0.32244 0.60151 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0741 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5154 1.3948 1.4357 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67761 -0.86784 1.54546 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809836 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5678 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15544 2.71144 0.42377 -0.26833 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79281 -0.82115 4.40331 4.38950 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907175113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137733792 Ry :2S 001: 2S -59.077601159 Ry :2PP001: 2P* -50.878899182 Ry :2P 001: 2P -49.963755954 Ry :3S 001: 3S -5.841810891 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137815637 Ry :2S 002: 2S -59.077718616 Ry :2PP002: 2P* -50.879011196 Ry :2P 002: 2P -49.963868448 Ry :3S 002: 3S -5.841987133 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.969 389.969 0.467 0.000 :1S 003: 1S -858.597217116 Ry :2S 003: 2S -108.076788551 Ry :2PP003: 2P* -96.557289300 Ry :2P 003: 2P -93.875521840 Ry :3S 003: 3S -12.950732301 Ry :3PP003: 3P* -9.080320004 Ry :3P 003: 3P -8.710323776 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446445994 Ry :2S 004: 2S -430.952624009 Ry :2PP004: 2P* -406.070568432 Ry :2P 004: 2P -378.049338502 Ry :3S 004: 3S -90.137475149 Ry :3PP004: 3P* -79.675033098 Ry :3P 004: 3P -74.261567439 Ry :3DD004: 3D* -55.838432423 Ry :3D 004: 3D -54.683136339 Ry :4S 004: 4S -16.849871507 Ry :4PP004: 4P* -13.046369361 Ry :4P 004: 4P -11.908886203 Ry :4DD004: 4D* -5.687592514 Ry :4D 004: 4D -5.494493757 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095814 0.000000 14798.377893 14804.473707 :RTO002: 2 6.096471 0.000000 14798.376683 14804.473154 :RTO003: 3 40.482307 0.000000 34820.811100 34861.293407 :RTO004: 4 272.508662 0.000000 320142.195354 320414.704015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3956280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439334 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100710 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91760 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4216176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114717 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013176 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008829 :DIS : CHARGE DISTANCE ( 0.0102712 for atom 1 spin 1) 0.0042899 :BIG check (qbig,qrms,qtot) 0.342D-02 0.410D-02 0.429D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60059 DISTAN 0.240D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.510D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.293D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Bounds 0.100D+00 0.200D+00 0.230D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.935 RED ****** PRED 0.315 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.434D-02 :DIRP : |BROYD|= 0.531D-03 |PRATT|= 0.565D-02 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.659D-03 |PRATT|= 0.139D-01 ANGLE= 64.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4217064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545139 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114624 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95313488 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.849 -65.849 -0.249 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.249 0.000 -65.849 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.249000000 0.000000000 -65.849000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93057 *10**21 V / m**2 V20 TOT/SRF= 0.80590 -0.02750 V22 TOT/SRF= -0.27236 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73764 0.00000 0.00000 -0.73764 0.00000 0.00000 0.00000 -0.19293 0.00000 0.00000 -0.19293 0.00000 0.00000 0.00000 0.93057 0.00000 0.00000 0.93057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58535 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51366E+00 :EFG002: EFG = 0.89083 *10**21 V / m**2 V20 TOT/SRF= 0.77149 -0.02758 V22 TOT/SRF= -0.28638 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73180 0.00000 0.00000 -0.73180 0.00000 0.00000 0.00000 -0.15904 0.00000 0.00000 -0.15904 0.00000 0.00000 0.00000 0.89083 0.00000 0.00000 0.89083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64295 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29441E+00 :EFG003: EFG = 0.43008 *10**21 V / m**2 V20 TOT/SRF= -0.16951 0.00145 V22 TOT/SRF= -0.33215 -0.00611 V22M TOT/SRF= 0.00645 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23429 0.00645 0.00000 -0.23435 0.00000 0.00000 0.00645 0.43002 0.00000 0.00000 0.43008 0.00000 0.00000 0.00000 -0.19573 0.00000 0.00000 -0.19573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0097 0.0000 -0.0097 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.08981 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85448 *10**21 V / m**2 V20 TOT/SRF= 3.84070 0.02143 V22 TOT/SRF= -6.63706 -0.03681 V22M TOT/SRF= -0.00086 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85448 -0.00086 0.00000 -8.85448 0.00000 0.00000 -0.00086 4.41963 0.00000 0.00000 4.41963 0.00000 0.00000 0.00000 4.43485 0.00000 0.00000 4.43485 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.813 -455.812 -0.698 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2741967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748856E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435554E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157332E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157332E-04 :DEN : DENSITY INTEGRALS = -24452.61026421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35700 -0.35700 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13527 -0.35700 -0.77827 v5,v5c,v5x -1.13527 -0.35700 -0.77827 :VZERY:v0,v0c,v0x -1.41350 -0.60386 -0.80964 v5,v5c,v5x -1.41350 -0.60386 -0.80964 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836646 -3.3829781 -3.3820718 -3.3814398 -3.3778880 :EIG00006: -3.3773317 -3.3762793 -3.3757967 -3.3726376 -3.3720517 :EIG00011: -3.3720514 -3.3715160 -2.0353999 -2.0353352 -2.0352083 :EIG00016: -2.0351828 -2.0351764 -2.0351147 -2.0350535 -2.0350488 :EIG00021: -2.0350409 -2.0350347 -2.0348150 -2.0348124 -2.0343197 :EIG00026: -2.0343075 -2.0342368 -2.0341014 -2.0340598 -2.0340106 :EIG00031: -2.0339347 -2.0339174 -1.4883170 -1.4787690 -0.4310964 :EIG00036: -0.4305369 -0.4254950 -0.3859683 -0.3803467 -0.3803346 :EIG00041: -0.3408890 -0.2408998 -0.2235364 -0.2036607 0.1555591 :EIG00046: 0.1718444 0.1822261 0.2747037 0.2867679 0.2879656 :EIG00051: 0.2957946 0.2992969 0.3259645 0.3389523 0.3549798 :EIG00056: 0.3551870 0.3708351 0.3718124 0.3841220 0.3885510 :EIG00061: 0.4294705 0.4316828 0.4345506 0.4409193 0.4533116 :EIG00066: 0.4550862 0.4726419 0.4735594 0.4925296 0.4934578 :EIG00071: 0.5148648 0.5364764 0.5461168 0.5882562 0.6941638 :EIG00076: 0.7004189 0.7012626 0.7540559 0.7670732 0.8231495 :EIG00081: 0.8282725 0.8541736 0.8794572 0.9342596 0.9344811 :EIG00086: 0.9371347 0.9405350 0.9516579 0.9726552 0.9808798 :EIG00091: 1.0273876 1.0995561 1.0996463 1.1026108 1.1055112 :EIG00096: 1.1241841 1.1335105 1.1537721 1.1547117 1.1563941 :EIG00101: 1.1598204 1.1621657 1.1621901 1.1743253 1.1778752 :EIG00106: 1.1808355 1.1889152 1.2083368 1.2085717 1.2378844 :EIG00111: 1.2605969 1.2728392 1.3129911 1.3777510 1.3777593 :EIG00116: 1.4451781 1.4467290 1.4823706 1.5007171 1.5061159 :EIG00121: 1.5099233 1.5309907 1.5426027 1.5610304 1.5613091 :EIG00126: 1.5636324 1.6006957 1.6141664 1.6343815 1.6400162 :EIG00131: 1.7239512 1.7311420 1.7607999 1.7963484 1.8693675 :EIG00136: 1.8803857 1.9238946 1.9356854 1.9373713 1.9982967 :EIG00141: 1.9984318 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387411 0.417793 2.00000000 :BAN00061: 61 0.400110 0.432680 2.00000000 :BAN00062: 62 0.414523 0.435509 2.00000000 :BAN00063: 63 0.416765 0.449497 2.00000000 :BAN00064: 64 0.417893 0.454771 2.00000000 :BAN00065: 65 0.425816 0.469905 2.00000000 :BAN00066: 66 0.427290 0.472730 2.00000000 :BAN00067: 67 0.437207 0.480169 2.00000000 :BAN00068: 68 0.437806 0.496008 1.93441727 :BAN00069: 69 0.478256 0.570026 0.06361919 :BAN00070: 70 0.483742 0.574846 0.00196353 :BAN00071: 71 0.508423 0.598991 0.00000000 :BAN00072: 72 0.514848 0.605169 0.00000000 :BAN00073: 73 0.536059 0.632270 0.00000000 :BAN00074: 74 0.546103 0.634596 0.00000000 :BAN00075: 75 0.585439 0.694164 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57277 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.202050 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3426 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2671 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92364 0.32259 0.60104 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0742 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5154 1.3948 1.4358 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67683 -0.86784 1.54467 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809824 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5677 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15543 2.71148 0.42378 -0.26835 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057779 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79290 -0.82108 4.40334 4.38956 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907197616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137750408 Ry :2S 001: 2S -59.077613447 Ry :2PP001: 2P* -50.878912242 Ry :2P 001: 2P -49.963768947 Ry :3S 001: 3S -5.841815882 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137826514 Ry :2S 002: 2S -59.077729299 Ry :2PP002: 2P* -50.879022194 Ry :2P 002: 2P -49.963879420 Ry :3S 002: 3S -5.841991999 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.959 389.959 0.460 0.000 :1S 003: 1S -858.597221639 Ry :2S 003: 2S -108.076791188 Ry :2PP003: 2P* -96.557292273 Ry :2P 003: 2P -93.875524769 Ry :3S 003: 3S -12.950732201 Ry :3PP003: 3P* -9.080319888 Ry :3P 003: 3P -8.710323621 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446452183 Ry :2S 004: 2S -430.952629368 Ry :2PP004: 2P* -406.070574033 Ry :2P 004: 2P -378.049344023 Ry :3S 004: 3S -90.137477615 Ry :3PP004: 3P* -79.675035708 Ry :3P 004: 3P -74.261569910 Ry :3DD004: 3D* -55.838435338 Ry :3D 004: 3D -54.683139204 Ry :4S 004: 4S -16.849871645 Ry :4PP004: 4P* -13.046369438 Ry :4P 004: 4P -11.908886186 Ry :4DD004: 4D* -5.687592324 Ry :4D 004: 4D -5.494493537 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095812 0.000000 14798.378081 14804.473893 :RTO002: 2 6.096467 0.000000 14798.376796 14804.473262 :RTO003: 3 40.482338 0.000000 34820.811193 34861.293531 :RTO004: 4 272.508696 0.000000 320142.195721 320414.704417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3954886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439817 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100595 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91760 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4217064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545139 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114624 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013226 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008801 :DIS : CHARGE DISTANCE ( 0.0102191 for atom 1 spin 1) 0.0042710 :BIG check (qbig,qrms,qtot) 0.341D-02 0.408D-02 0.427D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60150 DISTAN 0.238D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.507D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.285D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Bounds 0.101D+00 0.200D+00 0.440D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.850 RED 0.993 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.227D-02 :DIRP : |BROYD|= 0.592D-03 |PRATT|= 0.548D-02 ANGLE= 159.6 DEGREES :DIRB : |BROYD|= 0.718D-03 |PRATT|= 0.138D-01 ANGLE= 120.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4215402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114772 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95315837 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.853 -65.853 -0.238 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.238 0.000 -65.853 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.238000000 0.000000000 -65.853000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93090 *10**21 V / m**2 V20 TOT/SRF= 0.80618 -0.02751 V22 TOT/SRF= -0.27148 -0.00105 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73693 0.00000 0.00000 -0.73693 0.00000 0.00000 0.00000 -0.19397 0.00000 0.00000 -0.19397 0.00000 0.00000 0.00000 0.93090 0.00000 0.00000 0.93090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58326 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88878 *10**21 V / m**2 V20 TOT/SRF= 0.76971 -0.02759 V22 TOT/SRF= -0.28503 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72942 0.00000 0.00000 -0.72942 0.00000 0.00000 0.00000 -0.15936 0.00000 0.00000 -0.15936 0.00000 0.00000 0.00000 0.88878 0.00000 0.00000 0.88878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64139 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42992 *10**21 V / m**2 V20 TOT/SRF= -0.16900 0.00145 V22 TOT/SRF= -0.33228 -0.00611 V22M TOT/SRF= 0.00644 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23471 0.00644 0.00000 -0.23478 0.00000 0.00000 0.00644 0.42985 0.00000 0.00000 0.42992 0.00000 0.00000 0.00000 -0.19514 0.00000 0.00000 -0.19514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0097 0.0000 -0.0097 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09219 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85240 *10**21 V / m**2 V20 TOT/SRF= 3.83935 0.02143 V22 TOT/SRF= -6.63575 -0.03681 V22M TOT/SRF= -0.00224 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85240 -0.00224 0.00000 -8.85240 0.00000 0.00000 -0.00224 4.41910 0.00000 0.00000 4.41910 0.00000 0.00000 0.00000 4.43330 0.00000 0.00000 4.43330 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.830 -455.830 -0.757 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748628E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435300E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435300E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157880E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157880E-04 :DEN : DENSITY INTEGRALS = -24452.61122826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836563 -3.3829686 -3.3820683 -3.3814363 -3.3778799 :EIG00006: -3.3773221 -3.3762756 -3.3757930 -3.3726272 -3.3720415 :EIG00011: -3.3720410 -3.3715058 -2.0354003 -2.0353356 -2.0352087 :EIG00016: -2.0351832 -2.0351767 -2.0351151 -2.0350539 -2.0350491 :EIG00021: -2.0350413 -2.0350351 -2.0348154 -2.0348127 -2.0343201 :EIG00026: -2.0343079 -2.0342372 -2.0341018 -2.0340602 -2.0340110 :EIG00031: -2.0339350 -2.0339177 -1.4883203 -1.4787723 -0.4311007 :EIG00036: -0.4305411 -0.4254997 -0.3859726 -0.3803507 -0.3803386 :EIG00041: -0.3408945 -0.2409050 -0.2235415 -0.2036655 0.1555551 :EIG00046: 0.1718399 0.1822217 0.2747022 0.2867704 0.2879653 :EIG00051: 0.2957892 0.2992927 0.3259658 0.3389505 0.3549783 :EIG00056: 0.3551849 0.3708350 0.3718169 0.3841246 0.3885552 :EIG00061: 0.4294735 0.4316773 0.4345559 0.4409208 0.4533202 :EIG00066: 0.4550906 0.4726460 0.4735595 0.4925329 0.4934589 :EIG00071: 0.5148686 0.5364791 0.5461218 0.5882501 0.6941599 :EIG00076: 0.7004190 0.7012610 0.7540501 0.7670701 0.8231450 :EIG00081: 0.8282684 0.8541709 0.8794546 0.9342544 0.9344751 :EIG00086: 0.9371292 0.9405300 0.9516525 0.9726501 0.9808773 :EIG00091: 1.0273824 1.0995526 1.0996426 1.1026058 1.1055071 :EIG00096: 1.1241807 1.1335069 1.1537689 1.1547087 1.1563910 :EIG00101: 1.1598169 1.1621622 1.1621866 1.1743203 1.1778721 :EIG00106: 1.1808326 1.1889122 1.2083322 1.2085662 1.2378806 :EIG00111: 1.2605913 1.2728348 1.3129857 1.3777463 1.3777547 :EIG00116: 1.4451733 1.4467240 1.4823645 1.5007126 1.5061105 :EIG00121: 1.5099176 1.5309867 1.5425972 1.5610264 1.5613045 :EIG00126: 1.5636283 1.6006906 1.6141620 1.6343774 1.6400095 :EIG00131: 1.7239454 1.7311372 1.7607955 1.7963420 1.8693617 :EIG00136: 1.8803795 1.9238898 1.9356788 1.9373655 1.9982916 :EIG00141: 1.9984264 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387414 0.417796 2.00000000 :BAN00061: 61 0.400115 0.432686 2.00000000 :BAN00062: 62 0.414526 0.435512 2.00000000 :BAN00063: 63 0.416770 0.449500 2.00000000 :BAN00064: 64 0.417897 0.454775 2.00000000 :BAN00065: 65 0.425820 0.469906 2.00000000 :BAN00066: 66 0.427295 0.472734 2.00000000 :BAN00067: 67 0.437211 0.480173 2.00000000 :BAN00068: 68 0.437810 0.496008 1.93441240 :BAN00069: 69 0.478256 0.570025 0.06362021 :BAN00070: 70 0.483743 0.574845 0.00196739 :BAN00071: 71 0.508426 0.598990 0.00000000 :BAN00072: 72 0.514852 0.605168 0.00000000 :BAN00073: 73 0.536064 0.632269 0.00000000 :BAN00074: 74 0.546106 0.634596 0.00000000 :BAN00075: 75 0.585441 0.694160 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.201919 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3425 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2669 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92502 0.32303 0.60200 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0741 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5154 1.3948 1.4357 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67856 -0.86772 1.54628 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5678 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15552 2.71153 0.42381 -0.26829 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057790 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79275 -0.82118 4.40332 4.38943 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907109916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137734177 Ry :2S 001: 2S -59.077598180 Ry :2PP001: 2P* -50.878896646 Ry :2P 001: 2P -49.963753381 Ry :3S 001: 3S -5.841806800 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137818334 Ry :2S 002: 2S -59.077718538 Ry :2PP002: 2P* -50.879011521 Ry :2P 002: 2P -49.963868738 Ry :3S 002: 3S -5.841984863 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.977 389.976 0.493 0.000 :1S 003: 1S -858.597215459 Ry :2S 003: 2S -108.076787275 Ry :2PP003: 2P* -96.557287949 Ry :2P 003: 2P -93.875520498 Ry :3S 003: 3S -12.950732205 Ry :3PP003: 3P* -9.080319926 Ry :3P 003: 3P -8.710323725 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446447828 Ry :2S 004: 2S -430.952625347 Ry :2PP004: 2P* -406.070569886 Ry :2P 004: 2P -378.049339917 Ry :3S 004: 3S -90.137475531 Ry :3PP004: 3P* -79.675033524 Ry :3P 004: 3P -74.261567828 Ry :3DD004: 3D* -55.838432932 Ry :3D 004: 3D -54.683136833 Ry :4S 004: 4S -16.849871665 Ry :4PP004: 4P* -13.046369543 Ry :4P 004: 4P -11.908886405 Ry :4DD004: 4D* -5.687592796 Ry :4D 004: 4D -5.494494049 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095801 0.000000 14798.377931 14804.473732 :RTO002: 2 6.096462 0.000000 14798.376734 14804.473197 :RTO003: 3 40.482294 0.000000 34820.811061 34861.293356 :RTO004: 4 272.508639 0.000000 320142.195430 320414.704069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3957252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91761 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4215402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114772 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0103217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076785 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013152 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008821 :DIS : CHARGE DISTANCE ( 0.0103217 for atom 1 spin 1) 0.0043026 :BIG check (qbig,qrms,qtot) 0.344D-02 0.412D-02 0.430D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60046 DISTAN 0.241D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.512D-01 % :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.283D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Bounds 0.996D-01 0.200D+00 0.761D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 2.833 RED 1.010 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.996D-01 0.131D-02 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.545D-02 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.138D-01 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4216237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114709 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95311917 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.855 -65.854 -0.264 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.264 0.000 -65.854 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.264000000 0.000000000 -65.854000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93117 *10**21 V / m**2 V20 TOT/SRF= 0.80642 -0.02751 V22 TOT/SRF= -0.27242 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73800 0.00000 0.00000 -0.73800 0.00000 0.00000 0.00000 -0.19317 0.00000 0.00000 -0.19317 0.00000 0.00000 0.00000 0.93117 0.00000 0.00000 0.93117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58511 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88993 *10**21 V / m**2 V20 TOT/SRF= 0.77070 -0.02759 V22 TOT/SRF= -0.28581 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73077 0.00000 0.00000 -0.73077 0.00000 0.00000 0.00000 -0.15915 0.00000 0.00000 -0.15915 0.00000 0.00000 0.00000 0.88993 0.00000 0.00000 0.88993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64232 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42982 *10**21 V / m**2 V20 TOT/SRF= -0.16883 0.00145 V22 TOT/SRF= -0.33228 -0.00611 V22M TOT/SRF= 0.00650 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23480 0.00650 0.00000 -0.23487 0.00000 0.00000 0.00650 0.42975 0.00000 0.00000 0.42982 0.00000 0.00000 0.00000 -0.19495 0.00000 0.00000 -0.19495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0098 0.0000 -0.0098 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09286 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85256 *10**21 V / m**2 V20 TOT/SRF= 3.83934 0.02143 V22 TOT/SRF= -6.63592 -0.03681 V22M TOT/SRF= -0.00223 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85256 -0.00223 0.00000 -8.85256 0.00000 0.00000 -0.00223 4.41927 0.00000 0.00000 4.41927 0.00000 0.00000 0.00000 4.43328 0.00000 0.00000 4.43328 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.799 -455.799 -0.715 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748620E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435329E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157909E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157909E-04 :DEN : DENSITY INTEGRALS = -24452.61102638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836600 -3.3829727 -3.3820682 -3.3814362 -3.3778836 :EIG00006: -3.3773262 -3.3762755 -3.3757928 -3.3726315 -3.3720456 :EIG00011: -3.3720453 -3.3715099 -2.0353999 -2.0353352 -2.0352083 :EIG00016: -2.0351828 -2.0351764 -2.0351148 -2.0350536 -2.0350488 :EIG00021: -2.0350409 -2.0350347 -2.0348151 -2.0348125 -2.0343199 :EIG00026: -2.0343076 -2.0342369 -2.0341015 -2.0340598 -2.0340105 :EIG00031: -2.0339346 -2.0339174 -1.4883195 -1.4787715 -0.4310992 :EIG00036: -0.4305399 -0.4254981 -0.3859713 -0.3803494 -0.3803375 :EIG00041: -0.3408922 -0.2409029 -0.2235394 -0.2036636 0.1555565 :EIG00046: 0.1718418 0.1822236 0.2747032 0.2867691 0.2879656 :EIG00051: 0.2957915 0.2992945 0.3259654 0.3389514 0.3549789 :EIG00056: 0.3551856 0.3708352 0.3718142 0.3841243 0.3885533 :EIG00061: 0.4294723 0.4316798 0.4345538 0.4409208 0.4533165 :EIG00066: 0.4550891 0.4726452 0.4735598 0.4925315 0.4934585 :EIG00071: 0.5148673 0.5364791 0.5461191 0.5882525 0.6941618 :EIG00076: 0.7004189 0.7012618 0.7540525 0.7670715 0.8231468 :EIG00081: 0.8282698 0.8541719 0.8794560 0.9342561 0.9344776 :EIG00086: 0.9371313 0.9405322 0.9516545 0.9726521 0.9808783 :EIG00091: 1.0273843 1.0995535 1.0996438 1.1026075 1.1055085 :EIG00096: 1.1241816 1.1335078 1.1537695 1.1547094 1.1563917 :EIG00101: 1.1598178 1.1621630 1.1621875 1.1743222 1.1778728 :EIG00106: 1.1808330 1.1889127 1.2083338 1.2085686 1.2378816 :EIG00111: 1.2605938 1.2728364 1.3129878 1.3777480 1.3777564 :EIG00116: 1.4451752 1.4467261 1.4823670 1.5007146 1.5061126 :EIG00121: 1.5099198 1.5309882 1.5425991 1.5610277 1.5613063 :EIG00126: 1.5636299 1.6006927 1.6141635 1.6343789 1.6400124 :EIG00131: 1.7239478 1.7311392 1.7607971 1.7963444 1.8693640 :EIG00136: 1.8803820 1.9238916 1.9356814 1.9373681 1.9982936 :EIG00141: 1.9984286 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387414 0.417795 2.00000000 :BAN00061: 61 0.400113 0.432684 2.00000000 :BAN00062: 62 0.414526 0.435511 2.00000000 :BAN00063: 63 0.416768 0.449499 2.00000000 :BAN00064: 64 0.417896 0.454774 2.00000000 :BAN00065: 65 0.425819 0.469906 2.00000000 :BAN00066: 66 0.427293 0.472733 2.00000000 :BAN00067: 67 0.437209 0.480172 2.00000000 :BAN00068: 68 0.437809 0.496008 1.93441495 :BAN00069: 69 0.478257 0.570025 0.06361913 :BAN00070: 70 0.483743 0.574846 0.00196592 :BAN00071: 71 0.508425 0.598991 0.00000000 :BAN00072: 72 0.514851 0.605168 0.00000000 :BAN00073: 73 0.536061 0.632270 0.00000000 :BAN00074: 74 0.546106 0.634597 0.00000000 :BAN00075: 75 0.585440 0.694162 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.201955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3425 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2670 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92398 0.32253 0.60145 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925452 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0741 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5154 1.3948 1.4357 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67761 -0.86778 1.54539 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5678 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15544 2.71152 0.42379 -0.26836 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057787 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79280 -0.82117 4.40331 4.38949 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907129141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137733591 Ry :2S 001: 2S -59.077600268 Ry :2PP001: 2P* -50.878898396 Ry :2P 001: 2P -49.963755160 Ry :3S 001: 3S -5.841809445 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137818240 Ry :2S 002: 2S -59.077720835 Ry :2PP002: 2P* -50.879013506 Ry :2P 002: 2P -49.963870750 Ry :3S 002: 3S -5.841987876 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.958 389.958 0.467 0.000 :1S 003: 1S -858.597217285 Ry :2S 003: 2S -108.076788522 Ry :2PP003: 2P* -96.557289306 Ry :2P 003: 2P -93.875521841 Ry :3S 003: 3S -12.950732026 Ry :3PP003: 3P* -9.080319729 Ry :3P 003: 3P -8.710323498 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446447972 Ry :2S 004: 2S -430.952625808 Ry :2PP004: 2P* -406.070570277 Ry :2P 004: 2P -378.049340331 Ry :3S 004: 3S -90.137476483 Ry :3PP004: 3P* -79.675034454 Ry :3P 004: 3P -74.261568774 Ry :3DD004: 3D* -55.838433825 Ry :3D 004: 3D -54.683137734 Ry :4S 004: 4S -16.849872464 Ry :4PP004: 4P* -13.046370309 Ry :4P 004: 4P -11.908887136 Ry :4DD004: 4D* -5.687593419 Ry :4D 004: 4D -5.494494658 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095807 0.000000 14798.377909 14804.473716 :RTO002: 2 6.096468 0.000000 14798.376715 14804.473183 :RTO003: 3 40.482307 0.000000 34820.811108 34861.293415 :RTO004: 4 272.508703 0.000000 320142.195416 320414.704119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3956340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100712 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91761 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4216237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114709 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102904 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013169 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008804 :DIS : CHARGE DISTANCE ( 0.0102904 for atom 1 spin 1) 0.0042889 :BIG check (qbig,qrms,qtot) 0.343D-02 0.410D-02 0.429D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60067 DISTAN 0.240D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.510D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.274D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Bounds 0.100D+00 0.200D+00 0.824D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.741 RED 0.996 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.121D-02 :DIRP : |BROYD|= 0.114D-04 |PRATT|= 0.527D-02 ANGLE= 133.2 DEGREES :DIRB : |BROYD|= 0.614D-04 |PRATT|= 0.137D-01 ANGLE= 94.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4216264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114713 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95313427 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.841 -65.841 -0.248 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.248 0.000 -65.841 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.248000000 0.000000000 -65.841000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93128 *10**21 V / m**2 V20 TOT/SRF= 0.80652 -0.02751 V22 TOT/SRF= -0.27307 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73871 0.00000 0.00000 -0.73871 0.00000 0.00000 0.00000 -0.19258 0.00000 0.00000 -0.19258 0.00000 0.00000 0.00000 0.93128 0.00000 0.00000 0.93128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58643 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.89041 *10**21 V / m**2 V20 TOT/SRF= 0.77112 -0.02759 V22 TOT/SRF= -0.28619 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73139 0.00000 0.00000 -0.73139 0.00000 0.00000 0.00000 -0.15902 0.00000 0.00000 -0.15902 0.00000 0.00000 0.00000 0.89041 0.00000 0.00000 0.89041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64282 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42982 *10**21 V / m**2 V20 TOT/SRF= -0.16878 0.00145 V22 TOT/SRF= -0.33232 -0.00612 V22M TOT/SRF= 0.00655 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23487 0.00655 0.00000 -0.23494 0.00000 0.00000 0.00655 0.42976 0.00000 0.00000 0.42982 0.00000 0.00000 0.00000 -0.19489 0.00000 0.00000 -0.19489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09318 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85240 *10**21 V / m**2 V20 TOT/SRF= 3.83920 0.02142 V22 TOT/SRF= -6.63584 -0.03681 V22M TOT/SRF= -0.00226 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85240 -0.00226 0.00000 -8.85240 0.00000 0.00000 -0.00226 4.41927 0.00000 0.00000 4.41927 0.00000 0.00000 0.00000 4.43313 0.00000 0.00000 4.43313 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.805 -455.804 -0.698 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435313E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157925E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157925E-04 :DEN : DENSITY INTEGRALS = -24452.61111899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836601 -3.3829740 -3.3820663 -3.3814343 -3.3778834 :EIG00006: -3.3773277 -3.3762736 -3.3757910 -3.3726319 -3.3720461 :EIG00011: -3.3720457 -3.3715105 -2.0354004 -2.0353357 -2.0352088 :EIG00016: -2.0351833 -2.0351768 -2.0351153 -2.0350541 -2.0350492 :EIG00021: -2.0350413 -2.0350351 -2.0348156 -2.0348130 -2.0343204 :EIG00026: -2.0343081 -2.0342373 -2.0341020 -2.0340602 -2.0340110 :EIG00031: -2.0339350 -2.0339178 -1.4883192 -1.4787713 -0.4310988 :EIG00036: -0.4305396 -0.4254980 -0.3859711 -0.3803490 -0.3803373 :EIG00041: -0.3408925 -0.2409030 -0.2235396 -0.2036637 0.1555560 :EIG00046: 0.1718419 0.1822235 0.2747034 0.2867683 0.2879659 :EIG00051: 0.2957917 0.2992945 0.3259655 0.3389513 0.3549786 :EIG00056: 0.3551854 0.3708353 0.3718133 0.3841247 0.3885525 :EIG00061: 0.4294721 0.4316799 0.4345533 0.4409213 0.4533155 :EIG00066: 0.4550897 0.4726457 0.4735600 0.4925309 0.4934587 :EIG00071: 0.5148678 0.5364800 0.5461184 0.5882528 0.6941619 :EIG00076: 0.7004185 0.7012622 0.7540524 0.7670717 0.8231470 :EIG00081: 0.8282697 0.8541716 0.8794560 0.9342560 0.9344779 :EIG00086: 0.9371315 0.9405326 0.9516550 0.9726523 0.9808780 :EIG00091: 1.0273845 1.0995537 1.0996441 1.1026079 1.1055082 :EIG00096: 1.1241818 1.1335079 1.1537697 1.1547094 1.1563919 :EIG00101: 1.1598179 1.1621631 1.1621875 1.1743225 1.1778730 :EIG00106: 1.1808332 1.1889128 1.2083335 1.2085688 1.2378816 :EIG00111: 1.2605940 1.2728362 1.3129880 1.3777479 1.3777563 :EIG00116: 1.4451752 1.4467260 1.4823671 1.5007145 1.5061126 :EIG00121: 1.5099196 1.5309879 1.5425989 1.5610276 1.5613065 :EIG00126: 1.5636297 1.6006927 1.6141636 1.6343784 1.6400123 :EIG00131: 1.7239478 1.7311394 1.7607969 1.7963442 1.8693637 :EIG00136: 1.8803819 1.9238915 1.9356813 1.9373684 1.9982933 :EIG00141: 1.9984285 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387414 0.417795 2.00000000 :BAN00061: 61 0.400112 0.432683 2.00000000 :BAN00062: 62 0.414526 0.435510 2.00000000 :BAN00063: 63 0.416768 0.449500 2.00000000 :BAN00064: 64 0.417896 0.454774 2.00000000 :BAN00065: 65 0.425819 0.469906 2.00000000 :BAN00066: 66 0.427293 0.472734 2.00000000 :BAN00067: 67 0.437209 0.480172 2.00000000 :BAN00068: 68 0.437808 0.496009 1.93441590 :BAN00069: 69 0.478257 0.570025 0.06361870 :BAN00070: 70 0.483743 0.574846 0.00196540 :BAN00071: 71 0.508424 0.598991 0.00000000 :BAN00072: 72 0.514851 0.605169 0.00000000 :BAN00073: 73 0.536060 0.632270 0.00000000 :BAN00074: 74 0.546107 0.634597 0.00000000 :BAN00075: 75 0.585439 0.694162 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.201984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3426 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2670 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92330 0.32205 0.60125 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0741 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5153 1.3948 1.4357 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67714 -0.86789 1.54503 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809836 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5678 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15544 2.71140 0.42378 -0.26834 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057785 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79281 -0.82114 4.40330 4.38951 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907143418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137730997 Ry :2S 001: 2S -59.077599584 Ry :2PP001: 2P* -50.878897447 Ry :2P 001: 2P -49.963754234 Ry :3S 001: 3S -5.841810317 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137812321 Ry :2S 002: 2S -59.077716586 Ry :2PP002: 2P* -50.879008992 Ry :2P 002: 2P -49.963866260 Ry :3S 002: 3S -5.841986421 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.961 389.961 0.456 0.000 :1S 003: 1S -858.597218296 Ry :2S 003: 2S -108.076789506 Ry :2PP003: 2P* -96.557290304 Ry :2P 003: 2P -93.875522837 Ry :3S 003: 3S -12.950732509 Ry :3PP003: 3P* -9.080320207 Ry :3P 003: 3P -8.710323965 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446446490 Ry :2S 004: 2S -430.952624692 Ry :2PP004: 2P* -406.070569075 Ry :2P 004: 2P -378.049339158 Ry :3S 004: 3S -90.137476109 Ry :3PP004: 3P* -79.675034045 Ry :3P 004: 3P -74.261568396 Ry :3DD004: 3D* -55.838433351 Ry :3D 004: 3D -54.683137271 Ry :4S 004: 4S -16.849872457 Ry :4PP004: 4P* -13.046370300 Ry :4P 004: 4P -11.908887130 Ry :4DD004: 4D* -5.687593405 Ry :4D 004: 4D -5.494494643 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095814 0.000000 14798.377865 14804.473678 :RTO002: 2 6.096470 0.000000 14798.376648 14804.473119 :RTO003: 3 40.482309 0.000000 34820.811122 34861.293431 :RTO004: 4 272.508708 0.000000 320142.195336 320414.704044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3956296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409941 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100713 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91760 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4216264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114713 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102708 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076614 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013173 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008815 :DIS : CHARGE DISTANCE ( 0.0102708 for atom 1 spin 1) 0.0042897 :BIG check (qbig,qrms,qtot) 0.342D-02 0.410D-02 0.429D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60065 DISTAN 0.240D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.510D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.281D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Bounds 0.100D+00 0.200D+00 0.884D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.807 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.113D-02 :DIRP : |BROYD|= 0.807D-04 |PRATT|= 0.540D-02 ANGLE= 167.8 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.138D-01 ANGLE= 113.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4215903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114750 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95313441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.843 -65.843 -0.242 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.242 0.000 -65.843 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.242000000 0.000000000 -65.843000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93126 *10**21 V / m**2 V20 TOT/SRF= 0.80649 -0.02751 V22 TOT/SRF= -0.27277 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73840 0.00000 0.00000 -0.73840 0.00000 0.00000 0.00000 -0.19286 0.00000 0.00000 -0.19286 0.00000 0.00000 0.00000 0.93126 0.00000 0.00000 0.93126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58581 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.89001 *10**21 V / m**2 V20 TOT/SRF= 0.77077 -0.02759 V22 TOT/SRF= -0.28586 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73086 0.00000 0.00000 -0.73086 0.00000 0.00000 0.00000 -0.15915 0.00000 0.00000 -0.15915 0.00000 0.00000 0.00000 0.89001 0.00000 0.00000 0.89001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64237 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42987 *10**21 V / m**2 V20 TOT/SRF= -0.16889 0.00145 V22 TOT/SRF= -0.33230 -0.00612 V22M TOT/SRF= 0.00654 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23479 0.00654 0.00000 -0.23485 0.00000 0.00000 0.00654 0.42981 0.00000 0.00000 0.42987 0.00000 0.00000 0.00000 -0.19502 0.00000 0.00000 -0.19502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0098 0.0000 -0.0098 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09266 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85223 *10**21 V / m**2 V20 TOT/SRF= 3.83915 0.02142 V22 TOT/SRF= -6.63570 -0.03681 V22M TOT/SRF= -0.00231 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85223 -0.00231 0.00000 -8.85223 0.00000 0.00000 -0.00231 4.41916 0.00000 0.00000 4.41916 0.00000 0.00000 0.00000 4.43307 0.00000 0.00000 4.43307 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.850 -455.850 -0.718 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748619E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435284E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157934E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157934E-04 :DEN : DENSITY INTEGRALS = -24452.61103239 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35699 -0.35699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13526 -0.35699 -0.77827 v5,v5c,v5x -1.13526 -0.35699 -0.77827 :VZERY:v0,v0c,v0x -1.41349 -0.60386 -0.80963 v5,v5c,v5x -1.41349 -0.60386 -0.80963 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836613 -3.3829753 -3.3820689 -3.3814369 -3.3778846 :EIG00006: -3.3773290 -3.3762763 -3.3757936 -3.3726332 -3.3720475 :EIG00011: -3.3720470 -3.3715118 -2.0354008 -2.0353361 -2.0352092 :EIG00016: -2.0351837 -2.0351773 -2.0351157 -2.0350544 -2.0350497 :EIG00021: -2.0350417 -2.0350355 -2.0348160 -2.0348133 -2.0343207 :EIG00026: -2.0343085 -2.0342378 -2.0341024 -2.0340607 -2.0340114 :EIG00031: -2.0339355 -2.0339182 -1.4883183 -1.4787703 -0.4310981 :EIG00036: -0.4305388 -0.4254979 -0.3859707 -0.3803482 -0.3803364 :EIG00041: -0.3408942 -0.2409045 -0.2235412 -0.2036650 0.1555543 :EIG00046: 0.1718405 0.1822214 0.2747014 0.2867668 0.2879640 :EIG00051: 0.2957906 0.2992930 0.3259633 0.3389495 0.3549769 :EIG00056: 0.3551837 0.3708333 0.3718120 0.3841225 0.3885509 :EIG00061: 0.4294708 0.4316783 0.4345517 0.4409193 0.4533142 :EIG00066: 0.4550878 0.4726435 0.4735583 0.4925294 0.4934570 :EIG00071: 0.5148658 0.5364776 0.5461171 0.5882527 0.6941606 :EIG00076: 0.7004175 0.7012609 0.7540510 0.7670706 0.8231464 :EIG00081: 0.8282689 0.8541702 0.8794540 0.9342554 0.9344770 :EIG00086: 0.9371310 0.9405318 0.9516552 0.9726516 0.9808766 :EIG00091: 1.0273848 1.0995544 1.0996448 1.1026084 1.1055070 :EIG00096: 1.1241824 1.1335088 1.1537709 1.1547097 1.1563930 :EIG00101: 1.1598187 1.1621636 1.1621881 1.1743224 1.1778741 :EIG00106: 1.1808345 1.1889139 1.2083324 1.2085673 1.2378821 :EIG00111: 1.2605931 1.2728352 1.3129874 1.3777472 1.3777556 :EIG00116: 1.4451745 1.4467246 1.4823656 1.5007131 1.5061116 :EIG00121: 1.5099181 1.5309868 1.5425979 1.5610272 1.5613059 :EIG00126: 1.5636279 1.6006912 1.6141632 1.6343768 1.6400099 :EIG00131: 1.7239468 1.7311385 1.7607958 1.7963424 1.8693622 :EIG00136: 1.8803801 1.9238908 1.9356799 1.9373670 1.9982918 :EIG00141: 1.9984270 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387412 0.417794 2.00000000 :BAN00061: 61 0.400111 0.432682 2.00000000 :BAN00062: 62 0.414523 0.435509 2.00000000 :BAN00063: 63 0.416766 0.449498 2.00000000 :BAN00064: 64 0.417894 0.454772 2.00000000 :BAN00065: 65 0.425817 0.469904 2.00000000 :BAN00066: 66 0.427291 0.472732 2.00000000 :BAN00067: 67 0.437208 0.480170 2.00000000 :BAN00068: 68 0.437807 0.496007 1.93441364 :BAN00069: 69 0.478255 0.570024 0.06362054 :BAN00070: 70 0.483741 0.574845 0.00196581 :BAN00071: 71 0.508423 0.598990 0.00000000 :BAN00072: 72 0.514849 0.605168 0.00000000 :BAN00073: 73 0.536059 0.632268 0.00000000 :BAN00074: 74 0.546104 0.634595 0.00000000 :BAN00075: 75 0.585438 0.694161 0.00000000 Energy to separate low and high energystates: 0.10555 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57277 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.201997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3426 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2670 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92350 0.32224 0.60126 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0741 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5153 1.3948 1.4357 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67745 -0.86780 1.54526 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5678 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15546 2.71142 0.42378 -0.26832 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057781 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79278 -0.82113 4.40329 4.38949 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907286400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137734632 Ry :2S 001: 2S -59.077602048 Ry :2PP001: 2P* -50.878900060 Ry :2P 001: 2P -49.963756833 Ry :3S 001: 3S -5.841812179 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137816371 Ry :2S 002: 2S -59.077719149 Ry :2PP002: 2P* -50.879011750 Ry :2P 002: 2P -49.963869001 Ry :3S 002: 3S -5.841987938 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.987 389.987 0.468 0.000 :1S 003: 1S -858.597217869 Ry :2S 003: 2S -108.076789341 Ry :2PP003: 2P* -96.557290091 Ry :2P 003: 2P -93.875522630 Ry :3S 003: 3S -12.950732855 Ry :3PP003: 3P* -9.080320559 Ry :3P 003: 3P -8.710324327 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446444594 Ry :2S 004: 2S -430.952622671 Ry :2PP004: 2P* -406.070567079 Ry :2P 004: 2P -378.049337154 Ry :3S 004: 3S -90.137473961 Ry :3PP004: 3P* -79.675031902 Ry :3P 004: 3P -74.261566251 Ry :3DD004: 3D* -55.838431213 Ry :3D 004: 3D -54.683135132 Ry :4S 004: 4S -16.849870506 Ry :4PP004: 4P* -13.046368370 Ry :4P 004: 4P -11.908885223 Ry :4DD004: 4D* -5.687591563 Ry :4D 004: 4D -5.494492811 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095823 0.000000 14798.377883 14804.473706 :RTO002: 2 6.096478 0.000000 14798.376677 14804.473155 :RTO003: 3 40.482300 0.000000 34820.811105 34861.293405 :RTO004: 4 272.508593 0.000000 320142.195326 320414.703919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3956209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100700 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91760 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4215903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114750 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076645 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013219 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008875 :DIS : CHARGE DISTANCE ( 0.0102661 for atom 1 spin 1) 0.0042924 :BIG check (qbig,qrms,qtot) 0.342D-02 0.410D-02 0.429D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60051 DISTAN 0.240D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.510D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.277D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.771 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.748D-03 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.534D-02 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.138D-01 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4216732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114661 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95313670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.863 -65.863 -0.250 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.250 0.000 -65.863 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.250000000 0.000000000 -65.863000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93093 *10**21 V / m**2 V20 TOT/SRF= 0.80621 -0.02751 V22 TOT/SRF= -0.27253 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73800 0.00000 0.00000 -0.73800 0.00000 0.00000 0.00000 -0.19294 0.00000 0.00000 -0.19294 0.00000 0.00000 0.00000 0.93093 0.00000 0.00000 0.93093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58550 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.88998 *10**21 V / m**2 V20 TOT/SRF= 0.77075 -0.02759 V22 TOT/SRF= -0.28598 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73097 0.00000 0.00000 -0.73097 0.00000 0.00000 0.00000 -0.15901 0.00000 0.00000 -0.15901 0.00000 0.00000 0.00000 0.88998 0.00000 0.00000 0.88998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64267 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29440E+00 :EFG003: EFG = 0.42979 *10**21 V / m**2 V20 TOT/SRF= -0.16881 0.00145 V22 TOT/SRF= -0.33226 -0.00612 V22M TOT/SRF= 0.00653 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23480 0.00653 0.00000 -0.23487 0.00000 0.00000 0.00653 0.42972 0.00000 0.00000 0.42979 0.00000 0.00000 0.00000 -0.19492 0.00000 0.00000 -0.19492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0098 0.0000 -0.0098 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09295 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17377E+00 :EFG004: EFG = -8.85262 *10**21 V / m**2 V20 TOT/SRF= 3.83932 0.02142 V22 TOT/SRF= -6.63598 -0.03681 V22M TOT/SRF= -0.00221 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85262 -0.00221 0.00000 -8.85262 0.00000 0.00000 -0.00221 4.41935 0.00000 0.00000 4.41935 0.00000 0.00000 0.00000 4.43327 0.00000 0.00000 4.43327 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.829 -455.829 -0.715 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748619E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435341E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435341E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157920E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157920E-04 :DEN : DENSITY INTEGRALS = -24452.61100668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35700 -0.35700 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13527 -0.35700 -0.77827 v5,v5c,v5x -1.13527 -0.35700 -0.77827 :VZERY:v0,v0c,v0x -1.41350 -0.60386 -0.80964 v5,v5c,v5x -1.41350 -0.60386 -0.80964 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836625 -3.3829764 -3.3820706 -3.3814386 -3.3778859 :EIG00006: -3.3773301 -3.3762780 -3.3757954 -3.3726337 -3.3720480 :EIG00011: -3.3720476 -3.3715124 -2.0354008 -2.0353361 -2.0352093 :EIG00016: -2.0351838 -2.0351773 -2.0351158 -2.0350545 -2.0350497 :EIG00021: -2.0350418 -2.0350356 -2.0348161 -2.0348134 -2.0343208 :EIG00026: -2.0343085 -2.0342378 -2.0341024 -2.0340607 -2.0340114 :EIG00031: -2.0339355 -2.0339183 -1.4883168 -1.4787688 -0.4310963 :EIG00036: -0.4305371 -0.4254958 -0.3859687 -0.3803465 -0.3803348 :EIG00041: -0.3408921 -0.2409026 -0.2235393 -0.2036632 0.1555563 :EIG00046: 0.1718425 0.1822232 0.2747023 0.2867678 0.2879645 :EIG00051: 0.2957927 0.2992949 0.3259630 0.3389507 0.3549783 :EIG00056: 0.3551850 0.3708340 0.3718123 0.3841228 0.3885517 :EIG00061: 0.4294716 0.4316803 0.4345521 0.4409193 0.4533141 :EIG00066: 0.4550870 0.4726426 0.4735588 0.4925302 0.4934573 :EIG00071: 0.5148646 0.5364773 0.5461167 0.5882553 0.6941622 :EIG00076: 0.7004187 0.7012618 0.7540536 0.7670723 0.8231486 :EIG00081: 0.8282709 0.8541722 0.8794556 0.9342577 0.9344793 :EIG00086: 0.9371332 0.9405340 0.9516574 0.9726538 0.9808785 :EIG00091: 1.0273870 1.0995561 1.0996464 1.1026104 1.1055095 :EIG00096: 1.1241839 1.1335105 1.1537723 1.1547113 1.1563945 :EIG00101: 1.1598203 1.1621653 1.1621897 1.1743245 1.1778756 :EIG00106: 1.1808359 1.1889153 1.2083345 1.2085694 1.2378838 :EIG00111: 1.2605955 1.2728371 1.3129896 1.3777493 1.3777577 :EIG00116: 1.4451765 1.4467269 1.4823680 1.5007153 1.5061140 :EIG00121: 1.5099205 1.5309889 1.5426002 1.5610294 1.5613081 :EIG00126: 1.5636298 1.6006934 1.6141654 1.6343789 1.6400124 :EIG00131: 1.7239492 1.7311409 1.7607982 1.7963451 1.8693651 :EIG00136: 1.8803829 1.9238930 1.9356826 1.9373695 1.9982945 :EIG00141: 1.9984296 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387412 0.417794 2.00000000 :BAN00061: 61 0.400111 0.432682 2.00000000 :BAN00062: 62 0.414523 0.435510 2.00000000 :BAN00063: 63 0.416766 0.449497 2.00000000 :BAN00064: 64 0.417893 0.454772 2.00000000 :BAN00065: 65 0.425817 0.469905 2.00000000 :BAN00066: 66 0.427292 0.472731 2.00000000 :BAN00067: 67 0.437208 0.480170 2.00000000 :BAN00068: 68 0.437807 0.496007 1.93441210 :BAN00069: 69 0.478256 0.570026 0.06362205 :BAN00070: 70 0.483742 0.574846 0.00196585 :BAN00071: 71 0.508424 0.598991 0.00000000 :BAN00072: 72 0.514848 0.605169 0.00000000 :BAN00073: 73 0.536059 0.632269 0.00000000 :BAN00074: 74 0.546104 0.634596 0.00000000 :BAN00075: 75 0.585439 0.694162 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.202026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3426 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2670 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92403 0.32239 0.60164 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0741 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5154 1.3948 1.4357 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67737 -0.86796 1.54533 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5678 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15541 2.71142 0.42374 -0.26833 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057779 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79284 -0.82113 4.40330 4.38954 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907237334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137736936 Ry :2S 001: 2S -59.077604855 Ry :2PP001: 2P* -50.878902833 Ry :2P 001: 2P -49.963759609 Ry :3S 001: 3S -5.841813748 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137816068 Ry :2S 002: 2S -59.077720039 Ry :2PP002: 2P* -50.879012504 Ry :2P 002: 2P -49.963869766 Ry :3S 002: 3S -5.841989008 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.973 389.973 0.466 0.000 :1S 003: 1S -858.597218958 Ry :2S 003: 2S -108.076789974 Ry :2PP003: 2P* -96.557290794 Ry :2P 003: 2P -93.875523324 Ry :3S 003: 3S -12.950733038 Ry :3PP003: 3P* -9.080320729 Ry :3P 003: 3P -8.710324486 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446444552 Ry :2S 004: 2S -430.952622641 Ry :2PP004: 2P* -406.070567056 Ry :2P 004: 2P -378.049337129 Ry :3S 004: 3S -90.137473762 Ry :3PP004: 3P* -79.675031713 Ry :3P 004: 3P -74.261566051 Ry :3DD004: 3D* -55.838431046 Ry :3D 004: 3D -54.683134962 Ry :4S 004: 4S -16.849870010 Ry :4PP004: 4P* -13.046367854 Ry :4P 004: 4P -11.908884686 Ry :4DD004: 4D* -5.687590965 Ry :4D 004: 4D -5.494492204 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095819 0.000000 14798.377912 14804.473731 :RTO002: 2 6.096479 0.000000 14798.376672 14804.473151 :RTO003: 3 40.482335 0.000000 34820.811125 34861.293460 :RTO004: 4 272.508634 0.000000 320142.195362 320414.703995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3955560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439488 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100668 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91760 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4216732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114661 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008842 :DIS : CHARGE DISTANCE ( 0.0102389 for atom 1 spin 1) 0.0042801 :BIG check (qbig,qrms,qtot) 0.341D-02 0.409D-02 0.428D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60078 DISTAN 0.240D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.509D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.276D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Bounds 0.100D+00 0.200D+00 0.834D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.758 RED 0.997 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.120D-02 :DIRP : |BROYD|= 0.894D-04 |PRATT|= 0.531D-02 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.138D-01 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4217247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114607 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95314606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.856 -65.856 -0.249 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.249 0.000 -65.856 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.249000000 0.000000000 -65.856000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51379E+00 :EFG001: EFG = 0.93063 *10**21 V / m**2 V20 TOT/SRF= 0.80595 -0.02751 V22 TOT/SRF= -0.27254 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73786 0.00000 0.00000 -0.73786 0.00000 0.00000 0.00000 -0.19277 0.00000 0.00000 -0.19277 0.00000 0.00000 0.00000 0.93063 0.00000 0.00000 0.93063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58571 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51365E+00 :EFG002: EFG = 0.89002 *10**21 V / m**2 V20 TOT/SRF= 0.77078 -0.02759 V22 TOT/SRF= -0.28615 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73116 0.00000 0.00000 -0.73116 0.00000 0.00000 0.00000 -0.15886 0.00000 0.00000 -0.15886 0.00000 0.00000 0.00000 0.89002 0.00000 0.00000 0.89002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64302 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29441E+00 :EFG003: EFG = 0.42977 *10**21 V / m**2 V20 TOT/SRF= -0.16884 0.00145 V22 TOT/SRF= -0.33223 -0.00612 V22M TOT/SRF= 0.00654 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23475 0.00654 0.00000 -0.23481 0.00000 0.00000 0.00654 0.42971 0.00000 0.00000 0.42977 0.00000 0.00000 0.00000 -0.19496 0.00000 0.00000 -0.19496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0098 0.0000 -0.0098 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09274 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17378E+00 :EFG004: EFG = -8.85279 *10**21 V / m**2 V20 TOT/SRF= 3.83940 0.02142 V22 TOT/SRF= -6.63611 -0.03681 V22M TOT/SRF= -0.00212 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85279 -0.00212 0.00000 -8.85279 0.00000 0.00000 -0.00212 4.41944 0.00000 0.00000 4.41944 0.00000 0.00000 0.00000 4.43336 0.00000 0.00000 4.43336 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.834 -455.833 -0.718 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435369E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157896E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157896E-04 :DEN : DENSITY INTEGRALS = -24452.61093644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35700 -0.35700 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60386 -0.60386 :VZERO:v0,v0c,v0x -1.13527 -0.35700 -0.77827 v5,v5c,v5x -1.13527 -0.35700 -0.77827 :VZERY:v0,v0c,v0x -1.41350 -0.60386 -0.80964 v5,v5c,v5x -1.41350 -0.60386 -0.80964 :VZERX:v0,v0c,v0x -0.46401 0.19289 -0.65690 v5,v5c,v5x -0.46401 0.19289 -0.65690 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836641 -3.3829783 -3.3820720 -3.3814400 -3.3778875 :EIG00006: -3.3773321 -3.3762795 -3.3757968 -3.3726349 -3.3720492 :EIG00011: -3.3720487 -3.3715135 -2.0354017 -2.0353370 -2.0352101 :EIG00016: -2.0351846 -2.0351782 -2.0351166 -2.0350554 -2.0350506 :EIG00021: -2.0350427 -2.0350365 -2.0348169 -2.0348143 -2.0343216 :EIG00026: -2.0343094 -2.0342387 -2.0341033 -2.0340616 -2.0340123 :EIG00031: -2.0339364 -2.0339191 -1.4883150 -1.4787671 -0.4310944 :EIG00036: -0.4305352 -0.4254940 -0.3859668 -0.3803446 -0.3803330 :EIG00041: -0.3408914 -0.2409019 -0.2235387 -0.2036624 0.1555569 :EIG00046: 0.1718434 0.1822237 0.2747022 0.2867675 0.2879644 :EIG00051: 0.2957938 0.2992957 0.3259620 0.3389508 0.3549785 :EIG00056: 0.3551852 0.3708339 0.3718117 0.3841223 0.3885511 :EIG00061: 0.4294715 0.4316812 0.4345516 0.4409187 0.4533130 :EIG00066: 0.4550860 0.4726413 0.4735586 0.4925298 0.4934570 :EIG00071: 0.5148632 0.5364765 0.5461156 0.5882574 0.6941629 :EIG00076: 0.7004190 0.7012622 0.7540549 0.7670733 0.8231501 :EIG00081: 0.8282721 0.8541731 0.8794561 0.9342592 0.9344809 :EIG00086: 0.9371348 0.9405355 0.9516594 0.9726553 0.9808793 :EIG00091: 1.0273890 1.0995578 1.0996482 1.1026125 1.1055107 :EIG00096: 1.1241855 1.1335122 1.1537741 1.1547126 1.1563963 :EIG00101: 1.1598221 1.1621669 1.1621913 1.1743263 1.1778773 :EIG00106: 1.1808377 1.1889170 1.2083354 1.2085705 1.2378854 :EIG00111: 1.2605970 1.2728381 1.3129911 1.3777505 1.3777590 :EIG00116: 1.4451777 1.4467280 1.4823692 1.5007164 1.5061155 :EIG00121: 1.5099217 1.5309900 1.5426015 1.5610309 1.5613096 :EIG00126: 1.5636304 1.6006945 1.6141669 1.6343797 1.6400133 :EIG00131: 1.7239508 1.7311424 1.7607995 1.7963464 1.8693665 :EIG00136: 1.8803843 1.9238944 1.9356841 1.9373710 1.9982958 :EIG00141: 1.9984310 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387412 0.417794 2.00000000 :BAN00061: 61 0.400111 0.432681 2.00000000 :BAN00062: 62 0.414523 0.435510 2.00000000 :BAN00063: 63 0.416765 0.449496 2.00000000 :BAN00064: 64 0.417892 0.454771 2.00000000 :BAN00065: 65 0.425816 0.469905 2.00000000 :BAN00066: 66 0.427291 0.472730 2.00000000 :BAN00067: 67 0.437207 0.480169 2.00000000 :BAN00068: 68 0.437806 0.496007 1.93441078 :BAN00069: 69 0.478255 0.570026 0.06362362 :BAN00070: 70 0.483742 0.574847 0.00196561 :BAN00071: 71 0.508424 0.598991 0.00000000 :BAN00072: 72 0.514847 0.605169 0.00000000 :BAN00073: 73 0.536058 0.632269 0.00000000 :BAN00074: 74 0.546103 0.634596 0.00000000 :BAN00075: 75 0.585438 0.694163 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57277 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.202057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3426 0.0263 2.1511 2.1552 2.1231 1.1466 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2671 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92418 0.32230 0.60188 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0741 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5154 1.3948 1.4357 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67719 -0.86809 1.54528 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5677 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15539 2.71141 0.42372 -0.26833 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057775 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2037 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4804 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79286 -0.82112 4.40329 4.38957 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907281707 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137738210 Ry :2S 001: 2S -59.077606979 Ry :2PP001: 2P* -50.878904862 Ry :2P 001: 2P -49.963761646 Ry :3S 001: 3S -5.841815659 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137815173 Ry :2S 002: 2S -59.077720156 Ry :2PP002: 2P* -50.879012487 Ry :2P 002: 2P -49.963869761 Ry :3S 002: 3S -5.841990113 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.975 389.975 0.467 0.000 :1S 003: 1S -858.597220910 Ry :2S 003: 2S -108.076791570 Ry :2PP003: 2P* -96.557292450 Ry :2P 003: 2P -93.875524973 Ry :3S 003: 3S -12.950734030 Ry :3PP003: 3P* -9.080321708 Ry :3P 003: 3P -8.710325451 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446443224 Ry :2S 004: 2S -430.952621399 Ry :2PP004: 2P* -406.070565797 Ry :2P 004: 2P -378.049335876 Ry :3S 004: 3S -90.137472594 Ry :3PP004: 3P* -79.675030541 Ry :3P 004: 3P -74.261564882 Ry :3DD004: 3D* -55.838429873 Ry :3D 004: 3D -54.683133789 Ry :4S 004: 4S -16.849868803 Ry :4PP004: 4P* -13.046366639 Ry :4P 004: 4P -11.908883462 Ry :4DD004: 4D* -5.687589712 Ry :4D 004: 4D -5.494490947 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095822 0.000000 14798.377916 14804.473738 :RTO002: 2 6.096486 0.000000 14798.376650 14804.473136 :RTO003: 3 40.482365 0.000000 34820.811149 34861.293514 :RTO004: 4 272.508620 0.000000 320142.195361 320414.703981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3955008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0439600 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100646 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0559073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91760 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4217247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0545107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114607 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076314 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013147 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008847 :DIS : CHARGE DISTANCE ( 0.0102145 for atom 1 spin 1) 0.0042720 :BIG check (qbig,qrms,qtot) 0.340D-02 0.408D-02 0.427D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60093 DISTAN 0.239D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.507D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.264D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Bounds 0.100D+00 0.200D+00 0.399D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.635 RED 0.998 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.251D-02 :DIRP : |BROYD|= 0.308D-03 |PRATT|= 0.508D-02 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.412D-03 |PRATT|= 0.137D-01 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4219257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544880 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114407 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95315416 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.858 -65.858 -0.251 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.251 0.000 -65.858 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.251000000 0.000000000 -65.858000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51380E+00 :EFG001: EFG = 0.92974 *10**21 V / m**2 V20 TOT/SRF= 0.80517 -0.02751 V22 TOT/SRF= -0.27256 -0.00105 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73743 0.00000 0.00000 -0.73743 0.00000 0.00000 0.00000 -0.19231 0.00000 0.00000 -0.19231 0.00000 0.00000 0.00000 0.92974 0.00000 0.00000 0.92974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58631 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51366E+00 :EFG002: EFG = 0.89026 *10**21 V / m**2 V20 TOT/SRF= 0.77099 -0.02759 V22 TOT/SRF= -0.28666 -0.00127 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73179 0.00000 0.00000 -0.73179 0.00000 0.00000 0.00000 -0.15847 0.00000 0.00000 -0.15847 0.00000 0.00000 0.00000 0.89026 0.00000 0.00000 0.89026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.64399 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29441E+00 :EFG003: EFG = 0.42969 *10**21 V / m**2 V20 TOT/SRF= -0.16900 0.00145 V22 TOT/SRF= -0.33205 -0.00612 V22M TOT/SRF= 0.00661 0.00010 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23448 0.00661 0.00000 -0.23455 0.00000 0.00000 0.00661 0.42962 0.00000 0.00000 0.42969 0.00000 0.00000 0.00000 -0.19514 0.00000 0.00000 -0.19514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0100 0.0000 -0.0100 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.09170 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17378E+00 :EFG004: EFG = -8.85326 *10**21 V / m**2 V20 TOT/SRF= 3.83958 0.02142 V22 TOT/SRF= -6.63648 -0.03681 V22M TOT/SRF= -0.00188 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85326 -0.00188 0.00000 -8.85326 0.00000 0.00000 -0.00188 4.41970 0.00000 0.00000 4.41970 0.00000 0.00000 0.00000 4.43356 0.00000 0.00000 4.43356 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.830 -455.830 -0.717 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2742130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435464E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157889E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2157889E-04 :DEN : DENSITY INTEGRALS = -24452.61082345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35701 -0.35701 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60387 -0.60387 :VZERO:v0,v0c,v0x -1.13529 -0.35701 -0.77828 v5,v5c,v5x -1.13529 -0.35701 -0.77828 :VZERY:v0,v0c,v0x -1.41351 -0.60387 -0.80964 v5,v5c,v5x -1.41351 -0.60387 -0.80964 :VZERX:v0,v0c,v0x -0.46402 0.19289 -0.65691 v5,v5c,v5x -0.46402 0.19289 -0.65691 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836693 -3.3829844 -3.3820765 -3.3814445 -3.3778926 :EIG00006: -3.3773383 -3.3762841 -3.3758015 -3.3726392 -3.3720534 :EIG00011: -3.3720530 -3.3715178 -2.0354033 -2.0353386 -2.0352117 :EIG00016: -2.0351862 -2.0351798 -2.0351181 -2.0350570 -2.0350520 :EIG00021: -2.0350442 -2.0350380 -2.0348184 -2.0348158 -2.0343231 :EIG00026: -2.0343109 -2.0342402 -2.0341048 -2.0340631 -2.0340139 :EIG00031: -2.0339380 -2.0339207 -1.4883094 -1.4787615 -0.4310879 :EIG00036: -0.4305290 -0.4254878 -0.3859604 -0.3803383 -0.3803270 :EIG00041: -0.3408879 -0.2408985 -0.2235356 -0.2036590 0.1555598 :EIG00046: 0.1718474 0.1822262 0.2747027 0.2867670 0.2879645 :EIG00051: 0.2957986 0.2992993 0.3259593 0.3389520 0.3549800 :EIG00056: 0.3551867 0.3708341 0.3718097 0.3841208 0.3885497 :EIG00061: 0.4294715 0.4316851 0.4345498 0.4409173 0.4533092 :EIG00066: 0.4550829 0.4726372 0.4735586 0.4925291 0.4934566 :EIG00071: 0.5148587 0.5364739 0.5461123 0.5882651 0.6941660 :EIG00076: 0.7004205 0.7012641 0.7540603 0.7670773 0.8231559 :EIG00081: 0.8282768 0.8541766 0.8794584 0.9342649 0.9344870 :EIG00086: 0.9371407 0.9405411 0.9516665 0.9726610 0.9808827 :EIG00091: 1.0273959 1.0995635 1.0996540 1.1026193 1.1055156 :EIG00096: 1.1241908 1.1335180 1.1537796 1.1547173 1.1564020 :EIG00101: 1.1598277 1.1621721 1.1621966 1.1743327 1.1778830 :EIG00106: 1.1808431 1.1889223 1.2083396 1.2085749 1.2378907 :EIG00111: 1.2606029 1.2728422 1.3129969 1.3777553 1.3777638 :EIG00116: 1.4451825 1.4467325 1.4823743 1.5007209 1.5061211 :EIG00121: 1.5099265 1.5309942 1.5426066 1.5610363 1.5613152 :EIG00126: 1.5636335 1.6006990 1.6141726 1.6343831 1.6400173 :EIG00131: 1.7239567 1.7311482 1.7608047 1.7963515 1.8693724 :EIG00136: 1.8803898 1.9238996 1.9356900 1.9373767 1.9983011 :EIG00141: 1.9984364 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387410 0.417793 2.00000000 :BAN00061: 61 0.400109 0.432679 2.00000000 :BAN00062: 62 0.414520 0.435510 2.00000000 :BAN00063: 63 0.416762 0.449494 2.00000000 :BAN00064: 64 0.417889 0.454768 2.00000000 :BAN00065: 65 0.425814 0.469905 2.00000000 :BAN00066: 66 0.427289 0.472726 2.00000000 :BAN00067: 67 0.437205 0.480166 2.00000000 :BAN00068: 68 0.437804 0.496007 1.93440750 :BAN00069: 69 0.478255 0.570029 0.06362799 :BAN00070: 70 0.483741 0.574850 0.00196451 :BAN00071: 71 0.508423 0.598993 0.00000000 :BAN00072: 72 0.514842 0.605172 0.00000000 :BAN00073: 73 0.536055 0.632270 0.00000000 :BAN00074: 74 0.546100 0.634597 0.00000000 :BAN00075: 75 0.585438 0.694166 0.00000000 Energy to separate low and high energystates: 0.10556 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48446 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57277 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.202165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3428 0.0263 2.1511 2.1552 2.1231 1.1467 1.0622 1.0473 1.1037 0.9828 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2985 6.0619 -3.3388 0.0756 -0.2822 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2526 0.3676 0.2888 5.2672 0.4254 0.0201 0.3300 VXX VYY VZZ UP TO R :VZZ001: -0.92458 0.32209 0.60250 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.925471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4256 7.0742 0.0263 2.1548 2.1501 2.1207 1.4425 1.2857 1.5154 1.3948 1.4358 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2985 6.0620 -3.3389 0.0756 -0.2821 0.0062 -0.4997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3637 0.2899 6.9985 0.3996 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.67654 -0.86840 1.54494 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809819 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585210.0170 0.0103 0.5281 0.5272 0.5299 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2593 0.0175 -0.3870 9.9597 -2.0346 0.0004 -1.5524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2860 1.5677 0.2902 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.15532 2.71137 0.42363 -0.26831 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057762 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2036 0.0240 1.6553 1.6431 1.6431 0.0441 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4803 4.7515 -0.3982 0.0053 -0.2759 0.0009 -0.2767 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2804 0.1900 0.2850 0.1984 0.3430 0.0231 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -8.79296 -0.82107 4.40326 4.38970 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.907339427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137741500 Ry :2S 001: 2S -59.077613429 Ry :2PP001: 2P* -50.878910935 Ry :2P 001: 2P -49.963767751 Ry :3S 001: 3S -5.841821939 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137813892 Ry :2S 002: 2S -59.077721690 Ry :2PP002: 2P* -50.879013647 Ry :2P 002: 2P -49.963870954 Ry :3S 002: 3S -5.841993998 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.969 389.969 0.464 0.000 :1S 003: 1S -858.597225286 Ry :2S 003: 2S -108.076794923 Ry :2PP003: 2P* -96.557295964 Ry :2P 003: 2P -93.875528466 Ry :3S 003: 3S -12.950735947 Ry :3PP003: 3P* -9.080323581 Ry :3P 003: 3P -8.710327285 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446439994 Ry :2S 004: 2S -430.952618368 Ry :2PP004: 2P* -406.070562730 Ry :2P 004: 2P -378.049332821 Ry :3S 004: 3S -90.137469684 Ry :3PP004: 3P* -79.675027627 Ry :3P 004: 3P -74.261561967 Ry :3DD004: 3D* -55.838426959 Ry :3D 004: 3D -54.683130876 Ry :4S 004: 4S -16.849865566 Ry :4PP004: 4P* -13.046363363 Ry :4P 004: 4P -11.908880144 Ry :4DD004: 4D* -5.687586256 Ry :4D 004: 4D -5.494487473 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095834 0.000000 14798.377918 14804.473752 :RTO002: 2 6.096506 0.000000 14798.376603 14804.473109 :RTO003: 3 40.482458 0.000000 34820.811210 34861.293668 :RTO004: 4 272.508626 0.000000 320142.195386 320414.704012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3953028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0440042 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8100546 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91760 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4219257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0544880 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8114407 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0569565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0101276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0075824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013072 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008839 :DIS : CHARGE DISTANCE ( 0.0101276 for atom 1 spin 1) 0.0042416 :BIG check (qbig,qrms,qtot) 0.338D-02 0.405D-02 0.424D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.60145 DISTAN 0.238D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.503D-01 % :REDuction and DMIX in Broyd: 1.0916 0.2000 :INFO : Dynamic rescale 0.257D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Bounds 0.101D+00 0.200D+00 0.779D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.567 RED 0.992 PRED 0.003 NEXT 0.128 :INFO : DMIXM and Projections 0.101D+00 0.128D+00 :DIRP : |BROYD|= 0.396D-01 |PRATT|= 0.495D-02 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.546D-01 |PRATT|= 0.136D-01 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4503626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0512877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8086830 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0547033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95318377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.861 -65.861 -0.253 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.253 0.000 -65.861 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.253000000 0.000000000 -65.861000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51461E+00 :EFG001: EFG = 0.82745 *10**21 V / m**2 V20 TOT/SRF= 0.71659 -0.02776 V22 TOT/SRF= -0.26614 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67987 0.00000 0.00000 -0.67987 0.00000 0.00000 0.00000 -0.14758 0.00000 0.00000 -0.14758 0.00000 0.00000 0.00000 0.82745 0.00000 0.00000 0.82745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64329 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51429E+00 :EFG002: EFG = 0.91986 *10**21 V / m**2 V20 TOT/SRF= 0.79662 -0.02756 V22 TOT/SRF= -0.33945 -0.00166 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79938 0.00000 0.00000 -0.79938 0.00000 0.00000 0.00000 -0.12048 0.00000 0.00000 -0.12048 0.00000 0.00000 0.00000 0.91986 0.00000 0.00000 0.91986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.73806 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29526E+00 :EFG003: EFG = 0.41562 *10**21 V / m**2 V20 TOT/SRF= -0.19577 0.00130 V22 TOT/SRF= -0.30216 -0.00611 V22M TOT/SRF= 0.01620 0.00032 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18913 0.01620 0.00000 -0.18956 0.00000 0.00000 0.01620 0.41519 0.00000 0.00000 0.41562 0.00000 0.00000 0.00000 -0.22606 0.00000 0.00000 -0.22606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0268 0.0000 -0.0268 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.5 :ETA003: ASYMM. ETA = 0.08782 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17491E+00 :EFG004: EFG = -8.89302 *10**21 V / m**2 V20 TOT/SRF= 3.85043 0.02141 V22 TOT/SRF= -6.66995 -0.03703 V22M TOT/SRF= 0.01501 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.89300 0.01501 0.00000 -8.89302 0.00000 0.00000 0.01501 4.44691 0.00000 0.00000 4.44692 0.00000 0.00000 0.00000 4.44609 0.00000 0.00000 4.44609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.301 -453.301 -0.222 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2744897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751899E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446984E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2166908E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2166908E-04 :DEN : DENSITY INTEGRALS = -24452.61849926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35873 -0.35873 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60483 -0.60483 :VZERO:v0,v0c,v0x -1.13761 -0.35873 -0.77888 v5,v5c,v5x -1.13761 -0.35873 -0.77888 :VZERY:v0,v0c,v0x -1.41500 -0.60483 -0.81017 v5,v5c,v5x -1.41500 -0.60483 -0.81017 :VZERX:v0,v0c,v0x -0.46433 0.19285 -0.65718 v5,v5c,v5x -0.46433 0.19285 -0.65718 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842438 -3.3836151 -3.3825982 -3.3819670 -3.3784646 :EIG00006: -3.3779813 -3.3768012 -3.3763189 -3.3731378 -3.3725534 :EIG00011: -3.3725260 -3.3719896 -2.0354792 -2.0354063 -2.0352877 :EIG00016: -2.0352623 -2.0352558 -2.0351781 -2.0351289 -2.0351122 :EIG00021: -2.0351081 -2.0351060 -2.0348786 -2.0348760 -2.0343834 :EIG00026: -2.0343741 -2.0343079 -2.0341716 -2.0341258 -2.0340840 :EIG00031: -2.0340053 -2.0339844 -1.4876043 -1.4780626 -0.4302613 :EIG00036: -0.4297343 -0.4246655 -0.3851292 -0.3795647 -0.3795410 :EIG00041: -0.3403277 -0.2403597 -0.2230281 -0.2031280 0.1560396 :EIG00046: 0.1724391 0.1826524 0.2748667 0.2868028 0.2880626 :EIG00051: 0.2964894 0.2998616 0.3257035 0.3392061 0.3552657 :EIG00056: 0.3554747 0.3709526 0.3716603 0.3839893 0.3884690 :EIG00061: 0.4295323 0.4322784 0.4343841 0.4408341 0.4529130 :EIG00066: 0.4547618 0.4722220 0.4736533 0.4925304 0.4934818 :EIG00071: 0.5143819 0.5362051 0.5457983 0.5892964 0.6946598 :EIG00076: 0.7007016 0.7015898 0.7548470 0.7676659 0.8239448 :EIG00081: 0.8289443 0.8547072 0.8798621 0.9350535 0.9353121 :EIG00086: 0.9379590 0.9413255 0.9525925 0.9734495 0.9814055 :EIG00091: 1.0283055 1.1002887 1.1003968 1.1035084 1.1062189 :EIG00096: 1.1248650 1.1342484 1.1544669 1.1553229 1.1571088 :EIG00101: 1.1605416 1.1628452 1.1628768 1.1751855 1.1785811 :EIG00106: 1.1815193 1.1895912 1.2089700 1.2092318 1.2385852 :EIG00111: 1.2614236 1.2734465 1.3137918 1.3784203 1.3784373 :EIG00116: 1.4458709 1.4474009 1.4831136 1.5013936 1.5069148 :EIG00121: 1.5106430 1.5316226 1.5433360 1.5617763 1.5620801 :EIG00126: 1.5641291 1.6013675 1.6149439 1.6349331 1.6406405 :EIG00131: 1.7247901 1.7319476 1.7615541 1.7971092 1.8702114 :EIG00136: 1.8811836 1.9246447 1.9365364 1.9381962 1.9990738 :EIG00141: 1.9992291 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387346 0.417769 2.00000000 :BAN00061: 61 0.400001 0.432465 2.00000000 :BAN00062: 62 0.414293 0.435549 2.00000000 :BAN00063: 63 0.416483 0.449214 2.00000000 :BAN00064: 64 0.417592 0.454447 2.00000000 :BAN00065: 65 0.425624 0.469652 2.00000000 :BAN00066: 66 0.427104 0.472312 2.00000000 :BAN00067: 67 0.437049 0.479897 2.00000000 :BAN00068: 68 0.437685 0.496088 1.93408171 :BAN00069: 69 0.478320 0.570453 0.06411966 :BAN00070: 70 0.483775 0.575293 0.00179863 :BAN00071: 71 0.508490 0.599343 0.00000000 :BAN00072: 72 0.514365 0.605552 0.00000000 :BAN00073: 73 0.535744 0.632485 0.00000000 :BAN00074: 74 0.545826 0.634801 0.00000000 :BAN00075: 75 0.585501 0.694660 0.00000000 Energy to separate low and high energystates: 0.10604 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48444 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.215434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4292 5.3563 0.0263 2.1511 2.1551 2.1230 1.1487 1.0646 1.0511 1.1063 0.9856 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3394 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2529 0.3672 0.2891 5.2806 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.97352 0.30781 0.66571 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0780 0.0263 2.1547 2.1501 2.1206 1.4439 1.2863 1.5154 1.3953 1.4371 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3393 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2552 0.3634 0.2901 7.0023 0.3994 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.59864 -0.89288 1.49152 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583810.0169 0.0103 0.5276 0.5268 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3861 9.9597 -2.0347 0.0004 -1.5508 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5663 0.2904 0.0572 0.3935 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14887 2.70776 0.41354 -0.26467 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056329 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2023 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7519 -0.3974 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1970 0.3430 0.0230 0.3950 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80689 -0.81483 4.40221 4.40468 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.902406005 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137951950 Ry :2S 001: 2S -59.078244608 Ry :2PP001: 2P* -50.879489017 Ry :2P 001: 2P -49.964350375 Ry :3S 001: 3S -5.842518212 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137753216 Ry :2S 002: 2S -59.077942647 Ry :2PP002: 2P* -50.879195932 Ry :2P 002: 2P -49.964056627 Ry :3S 002: 3S -5.842440237 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.220 388.220 -0.166 0.000 :1S 003: 1S -858.597568112 Ry :2S 003: 2S -108.077026468 Ry :2PP003: 2P* -96.557543715 Ry :2P 003: 2P -93.875774126 Ry :3S 003: 3S -12.950849183 Ry :3PP003: 3P* -9.080431394 Ry :3P 003: 3P -8.710431240 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446118536 Ry :2S 004: 2S -430.952312546 Ry :2PP004: 2P* -406.070254156 Ry :2P 004: 2P -378.049025186 Ry :3S 004: 3S -90.137169120 Ry :3PP004: 3P* -79.674727036 Ry :3P 004: 3P -74.261260865 Ry :3DD004: 3D* -55.838126953 Ry :3D 004: 3D -54.682830793 Ry :4S 004: 4S -16.849510853 Ry :4PP004: 4P* -13.046002896 Ry :4P 004: 4P -11.908513359 Ry :4DD004: 4D* -5.687199284 Ry :4D 004: 4D -5.494097769 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097483 0.000000 14798.376668 14804.474151 :RTO002: 2 6.098823 0.000000 14798.372950 14804.471773 :RTO003: 3 40.493814 0.000000 34820.817202 34861.311016 :RTO004: 4 272.514937 0.000000 320142.200856 320414.715792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3700151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0500852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8087105 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91753 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4503626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0512877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8086830 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0547033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002933 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005857 :DIS : CHARGE DISTANCE ( 0.0015110 for atom 1 spin 1) 0.0007611 :BIG check (qbig,qrms,qtot) 0.504D-03 0.637D-03 0.761D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67323 DISTAN 0.337D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.752D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.257D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.573 RED 0.148 PRED 0.128 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.709D-03 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.195D-02 |PRATT|= 0.203D-02 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4502145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0512034 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8087273 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0547136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95704470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.082 -65.081 -0.388 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.388 0.000 -65.081 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.388000000 0.000000000 -65.081000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51461E+00 :EFG001: EFG = 0.84110 *10**21 V / m**2 V20 TOT/SRF= 0.72841 -0.02774 V22 TOT/SRF= -0.26598 -0.00097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68652 0.00000 0.00000 -0.68652 0.00000 0.00000 0.00000 -0.15457 0.00000 0.00000 -0.15457 0.00000 0.00000 0.00000 0.84110 0.00000 0.00000 0.84110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63245 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51427E+00 :EFG002: EFG = 0.92412 *10**21 V / m**2 V20 TOT/SRF= 0.80031 -0.02755 V22 TOT/SRF= -0.33479 -0.00165 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79684 0.00000 0.00000 -0.79684 0.00000 0.00000 0.00000 -0.12727 0.00000 0.00000 -0.12727 0.00000 0.00000 0.00000 0.92412 0.00000 0.00000 0.92412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.72455 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29528E+00 :EFG003: EFG = 0.41529 *10**21 V / m**2 V20 TOT/SRF= -0.19619 0.00131 V22 TOT/SRF= -0.30166 -0.00611 V22M TOT/SRF= 0.01482 0.00032 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18839 0.01482 0.00000 -0.18875 0.00000 0.00000 0.01482 0.41492 0.00000 0.00000 0.41529 0.00000 0.00000 0.00000 -0.22654 0.00000 0.00000 -0.22654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0245 0.0000 -0.0245 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.4 :ETA003: ASYMM. ETA = 0.09100 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17491E+00 :EFG004: EFG = -8.89003 *10**21 V / m**2 V20 TOT/SRF= 3.84989 0.02141 V22 TOT/SRF= -6.66728 -0.03700 V22M TOT/SRF= 0.01317 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.89002 0.01317 0.00000 -8.89003 0.00000 0.00000 0.01317 4.44455 0.00000 0.00000 4.44456 0.00000 0.00000 0.00000 4.44547 0.00000 0.00000 4.44547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.759 -453.758 -0.419 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446992E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446992E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168793E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2168793E-04 :DEN : DENSITY INTEGRALS = -24452.62701676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35874 -0.35874 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60483 -0.60483 :VZERO:v0,v0c,v0x -1.13762 -0.35874 -0.77888 v5,v5c,v5x -1.13762 -0.35874 -0.77888 :VZERY:v0,v0c,v0x -1.41500 -0.60483 -0.81017 v5,v5c,v5x -1.41500 -0.60483 -0.81017 :VZERX:v0,v0c,v0x -0.46433 0.19285 -0.65718 v5,v5c,v5x -0.46433 0.19285 -0.65718 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842661 -3.3835780 -3.3825957 -3.3819643 -3.3784947 :EIG00006: -3.3779365 -3.3768104 -3.3763283 -3.3732185 -3.3726381 :EIG00011: -3.3724960 -3.3719558 -2.0354189 -2.0353463 -2.0352274 :EIG00016: -2.0352020 -2.0351954 -2.0351182 -2.0350686 -2.0350521 :EIG00021: -2.0350485 -2.0350459 -2.0348188 -2.0348161 -2.0343235 :EIG00026: -2.0343141 -2.0342478 -2.0341115 -2.0340658 -2.0340238 :EIG00031: -2.0339452 -2.0339244 -1.4875879 -1.4780461 -0.4302475 :EIG00036: -0.4297171 -0.4246554 -0.3851203 -0.3795469 -0.3795268 :EIG00041: -0.3403134 -0.2403401 -0.2230093 -0.2031100 0.1560455 :EIG00046: 0.1724492 0.1826565 0.2748749 0.2868035 0.2880588 :EIG00051: 0.2965047 0.2998704 0.3257077 0.3392163 0.3552701 :EIG00056: 0.3554791 0.3709423 0.3716561 0.3839771 0.3884627 :EIG00061: 0.4295243 0.4322938 0.4343692 0.4408394 0.4529053 :EIG00066: 0.4547480 0.4722281 0.4736602 0.4925274 0.4934751 :EIG00071: 0.5143871 0.5361986 0.5458008 0.5893063 0.6946748 :EIG00076: 0.7007118 0.7015966 0.7548551 0.7676662 0.8239513 :EIG00081: 0.8289516 0.8547061 0.8798640 0.9350616 0.9353173 :EIG00086: 0.9379723 0.9413360 0.9526064 0.9734575 0.9814079 :EIG00091: 1.0283206 1.1003089 1.1004153 1.1035214 1.1062198 :EIG00096: 1.1248832 1.1342686 1.1544906 1.1553379 1.1571293 :EIG00101: 1.1605606 1.1628631 1.1628942 1.1751956 1.1786009 :EIG00106: 1.1815419 1.1896137 1.2089820 1.2092418 1.2386042 :EIG00111: 1.2614359 1.2734613 1.3138050 1.3784334 1.3784498 :EIG00116: 1.4458874 1.4474081 1.4831228 1.5014006 1.5069238 :EIG00121: 1.5106523 1.5316325 1.5433474 1.5617892 1.5620911 :EIG00126: 1.5641345 1.6013757 1.6149570 1.6349404 1.6406425 :EIG00131: 1.7247972 1.7319559 1.7615594 1.7971126 1.8702114 :EIG00136: 1.8811849 1.9246605 1.9365450 1.9382019 1.9990755 :EIG00141: 1.9992295 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387341 0.417751 2.00000000 :BAN00061: 61 0.400002 0.432451 2.00000000 :BAN00062: 62 0.414331 0.435549 2.00000000 :BAN00063: 63 0.416480 0.449205 2.00000000 :BAN00064: 64 0.417584 0.454434 2.00000000 :BAN00065: 65 0.425615 0.469658 2.00000000 :BAN00066: 66 0.427094 0.472320 2.00000000 :BAN00067: 67 0.437042 0.479893 2.00000000 :BAN00068: 68 0.437654 0.496088 1.93410460 :BAN00069: 69 0.478326 0.570448 0.06409387 :BAN00070: 70 0.483780 0.575298 0.00180153 :BAN00071: 71 0.508490 0.599351 0.00000000 :BAN00072: 72 0.514371 0.605560 0.00000000 :BAN00073: 73 0.535745 0.632490 0.00000000 :BAN00074: 74 0.545822 0.634807 0.00000000 :BAN00075: 75 0.585502 0.694675 0.00000000 Energy to separate low and high energystates: 0.10605 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48443 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.212460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4292 5.3533 0.0263 2.1511 2.1551 2.1230 1.1482 1.0642 1.0501 1.1060 0.9849 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3393 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3672 0.2891 5.2776 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.96513 0.31552 0.64961 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.931920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0807 0.0263 2.1547 2.1501 2.1206 1.4444 1.2868 1.5159 1.3960 1.4376 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0880 -0.2980 6.0620 -3.3395 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2552 0.3634 0.2901 7.0049 0.3994 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.60432 -0.88057 1.48489 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808417 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583810.0169 0.0103 0.5276 0.5268 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3861 9.9597 -2.0346 0.0004 -1.5508 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5663 0.2905 0.0572 0.3935 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14704 2.71782 0.41518 -0.26814 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056365 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2024 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7519 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1971 0.3430 0.0230 0.3950 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80437 -0.81812 4.40181 4.40256 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.899793400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137828670 Ry :2S 001: 2S -59.078086018 Ry :2PP001: 2P* -50.879334102 Ry :2P 001: 2P -49.964195157 Ry :3S 001: 3S -5.842391142 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138040981 Ry :2S 002: 2S -59.078187898 Ry :2PP002: 2P* -50.879447996 Ry :2P 002: 2P -49.964308073 Ry :3S 002: 3S -5.842582002 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.504 388.504 -0.048 0.000 :1S 003: 1S -858.597477716 Ry :2S 003: 2S -108.076943312 Ry :2PP003: 2P* -96.557459235 Ry :2P 003: 2P -93.875689822 Ry :3S 003: 3S -12.950786178 Ry :3PP003: 3P* -9.080368800 Ry :3P 003: 3P -8.710369142 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446094022 Ry :2S 004: 2S -430.952286376 Ry :2PP004: 2P* -406.070228453 Ry :2P 004: 2P -378.048999331 Ry :3S 004: 3S -90.137138898 Ry :3PP004: 3P* -79.674696982 Ry :3P 004: 3P -74.261230682 Ry :3DD004: 3D* -55.838097251 Ry :3D 004: 3D -54.682801034 Ry :4S 004: 4S -16.849481159 Ry :4PP004: 4P* -13.045973468 Ry :4P 004: 4P -11.908484190 Ry :4DD004: 4D* -5.687171035 Ry :4D 004: 4D -5.494069634 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097437 0.000000 14798.376167 14804.473604 :RTO002: 2 6.099207 0.000000 14798.375348 14804.474555 :RTO003: 3 40.493185 0.000000 34820.816487 34861.309672 :RTO004: 4 272.514028 0.000000 320142.200961 320414.714989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3700584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0533573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8086409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91858 1.00023 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4502145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0512034 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8087273 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0547136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021151 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003068 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005341 :DIS : CHARGE DISTANCE ( 0.0021151 for atom 2 spin 1) 0.0009946 :BIG check (qbig,qrms,qtot) 0.705D-03 0.887D-03 0.995D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67297 DISTAN 0.288D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.264D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Bounds 0.755D-01 0.200D+00 0.188D+00 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 2.635 RED 1.346 PRED 0.984 NEXT 0.533 :INFO : DMIXM and Projections 0.755D-01 0.533D+00 :DIRP : |BROYD|= 0.354D-03 |PRATT|= 0.461D-03 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.203D-02 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4504263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0512627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8087004 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0546908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95713677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.256 -65.254 -0.467 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.467 0.000 -65.254 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.467000000 0.000000000 -65.254000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51460E+00 :EFG001: EFG = 0.84107 *10**21 V / m**2 V20 TOT/SRF= 0.72839 -0.02774 V22 TOT/SRF= -0.26605 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68659 0.00000 0.00000 -0.68659 0.00000 0.00000 0.00000 -0.15449 0.00000 0.00000 -0.15449 0.00000 0.00000 0.00000 0.84107 0.00000 0.00000 0.84107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63264 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51431E+00 :EFG002: EFG = 0.92451 *10**21 V / m**2 V20 TOT/SRF= 0.80065 -0.02755 V22 TOT/SRF= -0.33505 -0.00162 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79731 0.00000 0.00000 -0.79731 0.00000 0.00000 0.00000 -0.12720 0.00000 0.00000 -0.12720 0.00000 0.00000 0.00000 0.92451 0.00000 0.00000 0.92451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.72482 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29529E+00 :EFG003: EFG = 0.41509 *10**21 V / m**2 V20 TOT/SRF= -0.19638 0.00130 V22 TOT/SRF= -0.30133 -0.00611 V22M TOT/SRF= 0.01505 0.00030 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18796 0.01505 0.00000 -0.18833 0.00000 0.00000 0.01505 0.41471 0.00000 0.00000 0.41509 0.00000 0.00000 0.00000 -0.22675 0.00000 0.00000 -0.22675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0250 0.0000 -0.0250 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.4 :ETA003: ASYMM. ETA = 0.09257 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17492E+00 :EFG004: EFG = -8.88994 *10**21 V / m**2 V20 TOT/SRF= 3.84976 0.02142 V22 TOT/SRF= -6.66726 -0.03701 V22M TOT/SRF= 0.01293 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.88992 0.01293 0.00000 -8.88994 0.00000 0.00000 0.01293 4.44460 0.00000 0.00000 4.44462 0.00000 0.00000 0.00000 4.44532 0.00000 0.00000 4.44532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.626 -453.626 -0.023 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745869E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2745869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751771E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447099E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447099E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169153E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2169153E-04 :DEN : DENSITY INTEGRALS = -24452.62993620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35874 -0.35874 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60484 -0.60484 :VZERO:v0,v0c,v0x -1.13762 -0.35874 -0.77888 v5,v5c,v5x -1.13762 -0.35874 -0.77888 :VZERY:v0,v0c,v0x -1.41501 -0.60484 -0.81018 v5,v5c,v5x -1.41501 -0.60484 -0.81018 :VZERX:v0,v0c,v0x -0.46433 0.19285 -0.65718 v5,v5c,v5x -0.46433 0.19285 -0.65718 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842147 -3.3835837 -3.3825762 -3.3819450 -3.3784358 :EIG00006: -3.3779495 -3.3767828 -3.3763005 -3.3731443 -3.3725602 :EIG00011: -3.3725257 -3.3719891 -2.0354175 -2.0353448 -2.0352260 :EIG00016: -2.0352006 -2.0351940 -2.0351167 -2.0350667 -2.0350507 :EIG00021: -2.0350474 -2.0350444 -2.0348173 -2.0348146 -2.0343220 :EIG00026: -2.0343126 -2.0342463 -2.0341100 -2.0340643 -2.0340224 :EIG00031: -2.0339438 -2.0339229 -1.4875870 -1.4780453 -0.4302457 :EIG00036: -0.4297155 -0.4246521 -0.3851176 -0.3795456 -0.3795254 :EIG00041: -0.3403050 -0.2403328 -0.2230016 -0.2031031 0.1560567 :EIG00046: 0.1724584 0.1826686 0.2748897 0.2868187 0.2880742 :EIG00051: 0.2965123 0.2998805 0.3257273 0.3392291 0.3552829 :EIG00056: 0.3554915 0.3709593 0.3716744 0.3839960 0.3884804 :EIG00061: 0.4295401 0.4323021 0.4343880 0.4408578 0.4529260 :EIG00066: 0.4547686 0.4722499 0.4736759 0.4925434 0.4934918 :EIG00071: 0.5144090 0.5362187 0.5458202 0.5893110 0.6946842 :EIG00076: 0.7007232 0.7016083 0.7548631 0.7676769 0.8239583 :EIG00081: 0.8289600 0.8547176 0.8798781 0.9350683 0.9353240 :EIG00086: 0.9379775 0.9413434 0.9526095 0.9734638 0.9814194 :EIG00091: 1.0283243 1.1003112 1.1004177 1.1035237 1.1062288 :EIG00096: 1.1248860 1.1342701 1.1544913 1.1553421 1.1571303 :EIG00101: 1.1605623 1.1628658 1.1628969 1.1752001 1.1786017 :EIG00106: 1.1815423 1.1896148 1.2089902 1.2092503 1.2386074 :EIG00111: 1.2614434 1.2734686 1.3138111 1.3784402 1.3784566 :EIG00116: 1.4458938 1.4474168 1.4831311 1.5014099 1.5069317 :EIG00121: 1.5106610 1.5316414 1.5433545 1.5617965 1.5620985 :EIG00126: 1.5641470 1.6013850 1.6149639 1.6349506 1.6406536 :EIG00131: 1.7248047 1.7319645 1.7615686 1.7971227 1.8702205 :EIG00136: 1.8811947 1.9246682 1.9365530 1.9382112 1.9990855 :EIG00141: 1.9992396 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387358 0.417777 2.00000000 :BAN00061: 61 0.400019 0.432470 2.00000000 :BAN00062: 62 0.414287 0.435570 2.00000000 :BAN00063: 63 0.416500 0.449226 2.00000000 :BAN00064: 64 0.417604 0.454454 2.00000000 :BAN00065: 65 0.425633 0.469680 2.00000000 :BAN00066: 66 0.427112 0.472341 2.00000000 :BAN00067: 67 0.437060 0.479913 2.00000000 :BAN00068: 68 0.437692 0.496104 1.93411156 :BAN00069: 69 0.478342 0.570470 0.06409950 :BAN00070: 70 0.483795 0.575310 0.00180275 :BAN00071: 71 0.508505 0.599363 0.00000000 :BAN00072: 72 0.514393 0.605571 0.00000000 :BAN00073: 73 0.535764 0.632503 0.00000000 :BAN00074: 74 0.545842 0.634821 0.00000000 :BAN00075: 75 0.585517 0.694684 0.00000000 Energy to separate low and high energystates: 0.10606 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48445 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.215075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4292 5.3559 0.0263 2.1511 2.1551 2.1230 1.1487 1.0645 1.0508 1.1063 0.9856 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2979 6.0620 -3.3394 0.0757 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3672 0.2891 5.2802 0.4253 0.0201 0.3301 VXX VYY VZZ UP TO R :VZZ001: -0.96510 0.31494 0.65015 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0784 0.0263 2.1547 2.1501 2.1206 1.4440 1.2863 1.5155 1.3955 1.4371 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3393 0.0758 -0.2815 0.0062 -0.4990 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2552 0.3634 0.2901 7.0026 0.3994 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.60077 -0.88531 1.48608 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583810.0169 0.0103 0.5276 0.5268 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3861 9.9597 -2.0346 0.0004 -1.5508 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5662 0.2905 0.0572 0.3935 0.0099 0.4152 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14877 2.70942 0.41397 -0.26520 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056343 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2023 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4796 4.7519 -0.3974 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1971 0.3430 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80667 -0.81519 4.40291 4.40377 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.898338091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137953271 Ry :2S 001: 2S -59.078207456 Ry :2PP001: 2P* -50.879456402 Ry :2P 001: 2P -49.964317374 Ry :3S 001: 3S -5.842481014 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137840885 Ry :2S 002: 2S -59.077996645 Ry :2PP002: 2P* -50.879254750 Ry :2P 002: 2P -49.964115016 Ry :3S 002: 3S -5.842445096 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.432 388.432 -0.265 0.000 :1S 003: 1S -858.597477807 Ry :2S 003: 2S -108.076942615 Ry :2PP003: 2P* -96.557458643 Ry :2P 003: 2P -93.875689218 Ry :3S 003: 3S -12.950785061 Ry :3PP003: 3P* -9.080367648 Ry :3P 003: 3P -8.710367971 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446095497 Ry :2S 004: 2S -430.952288057 Ry :2PP004: 2P* -406.070230099 Ry :2P 004: 2P -378.049000989 Ry :3S 004: 3S -90.137140762 Ry :3PP004: 3P* -79.674698837 Ry :3P 004: 3P -74.261232542 Ry :3DD004: 3D* -55.838099097 Ry :3D 004: 3D -54.682802881 Ry :4S 004: 4S -16.849482800 Ry :4PP004: 4P* -13.045975076 Ry :4P 004: 4P -11.908485761 Ry :4DD004: 4D* -5.687172486 Ry :4D 004: 4D -5.494071068 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097664 0.000000 14798.376905 14804.474569 :RTO002: 2 6.098841 0.000000 14798.374123 14804.472964 :RTO003: 3 40.493240 0.000000 34820.816518 34861.309758 :RTO004: 4 272.514410 0.000000 320142.200973 320414.715383 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3700949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0505158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8086553 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91762 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4504263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0512627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8087004 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0546908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002787 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005146 :DIS : CHARGE DISTANCE ( 0.0011828 for atom 1 spin 1) 0.0006195 :BIG check (qbig,qrms,qtot) 0.394D-03 0.503D-03 0.619D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67355 DISTAN 0.300D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.552D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.261D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Bounds 0.135D+00 0.200D+00 0.245D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 2.611 RED 0.560 PRED 0.533 NEXT 0.409 :INFO : DMIXM and Projections 0.135D+00 0.409D+00 :DIRP : |BROYD|= 0.367D-02 |PRATT|= 0.849D-03 ANGLE= 4.4 DEGREES :DIRB : |BROYD|= 0.861D-02 |PRATT|= 0.203D-02 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4513380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0511188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8086987 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95707842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.195 -65.194 -0.288 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.288 0.000 -65.194 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.288000000 0.000000000 -65.194000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51457E+00 :EFG001: EFG = 0.90355 *10**21 V / m**2 V20 TOT/SRF= 0.78250 -0.02762 V22 TOT/SRF= -0.26539 -0.00108 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71717 0.00000 0.00000 -0.71717 0.00000 0.00000 0.00000 -0.18638 0.00000 0.00000 -0.18638 0.00000 0.00000 0.00000 0.90355 0.00000 0.00000 0.90355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58744 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51442E+00 :EFG002: EFG = 0.94576 *10**21 V / m**2 V20 TOT/SRF= 0.81906 -0.02752 V22 TOT/SRF= -0.31568 -0.00146 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78856 0.00000 0.00000 -0.78856 0.00000 0.00000 0.00000 -0.15720 0.00000 0.00000 -0.15720 0.00000 0.00000 0.00000 0.94576 0.00000 0.00000 0.94576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.66757 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29543E+00 :EFG003: EFG = 0.41193 *10**21 V / m**2 V20 TOT/SRF= -0.19998 0.00134 V22 TOT/SRF= -0.29633 -0.00615 V22M TOT/SRF= 0.00937 0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18087 0.00937 0.00000 -0.18102 0.00000 0.00000 0.00937 0.41179 0.00000 0.00000 0.41193 0.00000 0.00000 0.00000 -0.23091 0.00000 0.00000 -0.23091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0158 0.0000 -0.0158 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.12111 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17499E+00 :EFG004: EFG = -8.87385 *10**21 V / m**2 V20 TOT/SRF= 3.84574 0.02143 V22 TOT/SRF= -6.65351 -0.03692 V22M TOT/SRF= 0.00176 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87385 0.00176 0.00000 -8.87385 0.00000 0.00000 0.00176 4.43317 0.00000 0.00000 4.43317 0.00000 0.00000 0.00000 4.44068 0.00000 0.00000 4.44068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.879 -454.878 0.609 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447954E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2181693E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2181693E-04 :DEN : DENSITY INTEGRALS = -24452.68781115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35880 -0.35880 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60491 -0.60491 :VZERO:v0,v0c,v0x -1.13772 -0.35880 -0.77892 v5,v5c,v5x -1.13772 -0.35880 -0.77892 :VZERY:v0,v0c,v0x -1.41512 -0.60491 -0.81021 v5,v5c,v5x -1.41512 -0.60491 -0.81021 :VZERX:v0,v0c,v0x -0.46434 0.19285 -0.65719 v5,v5c,v5x -0.46434 0.19285 -0.65719 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840407 -3.3833962 -3.3824359 -3.3818045 -3.3782633 :EIG00006: -3.3777596 -3.3766497 -3.3761675 -3.3731173 -3.3725336 :EIG00011: -3.3724892 -3.3719522 -2.0351421 -2.0350700 -2.0349505 :EIG00016: -2.0349251 -2.0349186 -2.0348425 -2.0347888 -2.0347763 :EIG00021: -2.0347759 -2.0347696 -2.0345430 -2.0345404 -2.0340476 :EIG00026: -2.0340380 -2.0339714 -2.0338352 -2.0337899 -2.0337475 :EIG00031: -2.0336690 -2.0336485 -1.4874829 -1.4779411 -0.4301502 :EIG00036: -0.4296046 -0.4245656 -0.3850388 -0.3794332 -0.3794298 :EIG00041: -0.3401791 -0.2401902 -0.2228604 -0.2029685 0.1561627 :EIG00046: 0.1725724 0.1827716 0.2750272 0.2869249 0.2881617 :EIG00051: 0.2966401 0.2999937 0.3258738 0.3393643 0.3553906 :EIG00056: 0.3555978 0.3710279 0.3717770 0.3840663 0.3885704 :EIG00061: 0.4296125 0.4324327 0.4344466 0.4410039 0.4530272 :EIG00066: 0.4548431 0.4724197 0.4738140 0.4926391 0.4935744 :EIG00071: 0.5145738 0.5363213 0.5459593 0.5894039 0.6948200 :EIG00076: 0.7008503 0.7017218 0.7549615 0.7677578 0.8240472 :EIG00081: 0.8290602 0.8547965 0.8799837 0.9351620 0.9354050 :EIG00086: 0.9380862 0.9414526 0.9527111 0.9735547 0.9815132 :EIG00091: 1.0284368 1.1004414 1.1005405 1.1036177 1.1063029 :EIG00096: 1.1250099 1.1343970 1.1546308 1.1554594 1.1572562 :EIG00101: 1.1606840 1.1629878 1.1630166 1.1752916 1.1787238 :EIG00106: 1.1816760 1.1897514 1.2091075 1.2093596 1.2387363 :EIG00111: 1.2615583 1.2735930 1.3139235 1.3785596 1.3785735 :EIG00116: 1.4460237 1.4475159 1.4832365 1.5015105 1.5070376 :EIG00121: 1.5107679 1.5317553 1.5434654 1.5619197 1.5622140 :EIG00126: 1.5642587 1.6014911 1.6150870 1.6350575 1.6407411 :EIG00131: 1.7248985 1.7320744 1.7616641 1.7972115 1.8702906 :EIG00136: 1.8812728 1.9248054 1.9366545 1.9383090 1.9991694 :EIG00141: 1.9993178 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387447 0.417853 2.00000000 :BAN00061: 61 0.400133 0.432536 2.00000000 :BAN00062: 62 0.414358 0.435700 2.00000000 :BAN00063: 63 0.416617 0.449318 2.00000000 :BAN00064: 64 0.417720 0.454529 2.00000000 :BAN00065: 65 0.425716 0.469848 2.00000000 :BAN00066: 66 0.427189 0.472512 2.00000000 :BAN00067: 67 0.437149 0.480025 2.00000000 :BAN00068: 68 0.437770 0.496213 1.93423149 :BAN00069: 69 0.478478 0.570584 0.06395363 :BAN00070: 70 0.483911 0.575416 0.00181488 :BAN00071: 71 0.508609 0.599481 0.00000000 :BAN00072: 72 0.514557 0.605690 0.00000000 :BAN00073: 73 0.535896 0.632621 0.00000000 :BAN00074: 74 0.545954 0.634942 0.00000000 :BAN00075: 75 0.585627 0.694820 0.00000000 Energy to separate low and high energystates: 0.10616 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48455 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.214168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4293 5.3549 0.0263 2.1511 2.1552 2.1230 1.1490 1.0640 1.0498 1.1065 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2814 0.0062 -0.4989 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2531 0.3673 0.2892 5.2792 0.4254 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.92803 0.34411 0.58392 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.930405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0793 0.0263 2.1547 2.1501 2.1206 1.4442 1.2863 1.5155 1.3960 1.4372 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3393 0.0758 -0.2814 0.0062 -0.4989 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2554 0.3634 0.2902 7.0035 0.3995 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.61103 -0.85336 1.46439 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583610.0169 0.0103 0.5275 0.5267 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1188 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5507 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2864 1.5661 0.2906 0.0572 0.3936 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14873 2.71487 0.41593 -0.26720 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056358 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2024 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3973 0.0053 -0.2752 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2807 0.1897 0.2853 0.1971 0.3431 0.0230 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80552 -0.81641 4.40572 4.39980 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.876687320 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138010026 Ry :2S 001: 2S -59.078059919 Ry :2PP001: 2P* -50.879333467 Ry :2P 001: 2P -49.964192328 Ry :3S 001: 3S -5.842304409 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138139397 Ry :2S 002: 2S -59.078134973 Ry :2PP002: 2P* -50.879415335 Ry :2P 002: 2P -49.964273626 Ry :3S 002: 3S -5.842383654 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.276 389.275 -0.556 0.000 :1S 003: 1S -858.597100244 Ry :2S 003: 2S -108.076586133 Ry :2PP003: 2P* -96.557098138 Ry :2P 003: 2P -93.875329257 Ry :3S 003: 3S -12.950500245 Ry :3PP003: 3P* -9.080084375 Ry :3P 003: 3P -8.710086539 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445971257 Ry :2S 004: 2S -430.952155997 Ry :2PP004: 2P* -406.070100366 Ry :2P 004: 2P -378.048870505 Ry :3S 004: 3S -90.136987436 Ry :3PP004: 3P* -79.674546398 Ry :3P 004: 3P -74.261079384 Ry :3DD004: 3D* -55.837948563 Ry :3D 004: 3D -54.682652036 Ry :4S 004: 4S -16.849328529 Ry :4PP004: 4P* -13.045821876 Ry :4P 004: 4P -11.908333540 Ry :4DD004: 4D* -5.687023998 Ry :4D 004: 4D -5.493923024 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098387 0.000000 14798.378772 14804.477159 :RTO002: 2 6.098727 0.000000 14798.378986 14804.477713 :RTO003: 3 40.490942 0.000000 34820.814006 34861.304948 :RTO004: 4 272.512107 0.000000 320142.201885 320414.713991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3707342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0506095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0514767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084616 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91773 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4513380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0511188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8086987 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005261 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002389 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001468 :DIS : CHARGE DISTANCE ( 0.0005457 for atom 1 spin 1) 0.0003393 :BIG check (qbig,qrms,qtot) 0.182D-03 0.267D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67696 DISTAN 0.953D-03 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.331D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.267D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Bounds 0.240D+00 0.200D+00 0.231D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.671 RED 0.560 PRED 0.409 NEXT 0.432 :INFO : DMIXM and Projections 0.200D+00 0.432D+00 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.410D-03 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.233D-02 |PRATT|= 0.170D-02 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4523377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0510248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085786 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95712753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.603 -65.603 0.053 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.053 0.000 -65.603 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.053000000 0.000000000 -65.603000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51463E+00 :EFG001: EFG = 0.90074 *10**21 V / m**2 V20 TOT/SRF= 0.78007 -0.02763 V22 TOT/SRF= -0.26503 -0.00107 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71540 0.00000 0.00000 -0.71540 0.00000 0.00000 0.00000 -0.18535 0.00000 0.00000 -0.18535 0.00000 0.00000 0.00000 0.90074 0.00000 0.00000 0.90074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58846 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51445E+00 :EFG002: EFG = 0.94496 *10**21 V / m**2 V20 TOT/SRF= 0.81836 -0.02752 V22 TOT/SRF= -0.31788 -0.00148 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79036 0.00000 0.00000 -0.79036 0.00000 0.00000 0.00000 -0.15460 0.00000 0.00000 -0.15460 0.00000 0.00000 0.00000 0.94496 0.00000 0.00000 0.94496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.67279 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29547E+00 :EFG003: EFG = 0.41103 *10**21 V / m**2 V20 TOT/SRF= -0.20133 0.00133 V22 TOT/SRF= -0.29465 -0.00614 V22M TOT/SRF= 0.00901 0.00017 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17841 0.00901 0.00000 -0.17855 0.00000 0.00000 0.00901 0.41089 0.00000 0.00000 0.41103 0.00000 0.00000 0.00000 -0.23248 0.00000 0.00000 -0.23248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0153 0.0000 -0.0153 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13121 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17502E+00 :EFG004: EFG = -8.87157 *10**21 V / m**2 V20 TOT/SRF= 3.84453 0.02144 V22 TOT/SRF= -6.65193 -0.03693 V22M TOT/SRF= -0.00017 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87157 -0.00017 0.00000 -8.87157 0.00000 0.00000 -0.00017 4.43229 0.00000 0.00000 4.43229 0.00000 0.00000 0.00000 4.43928 0.00000 0.00000 4.43928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00079 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.445 -454.445 0.064 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750835E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448420E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448420E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2184230E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2184230E-04 :DEN : DENSITY INTEGRALS = -24452.69139072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35884 -0.35884 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60495 -0.60495 :VZERO:v0,v0c,v0x -1.13778 -0.35884 -0.77894 v5,v5c,v5x -1.13778 -0.35884 -0.77894 :VZERY:v0,v0c,v0x -1.41518 -0.60495 -0.81023 v5,v5c,v5x -1.41518 -0.60495 -0.81023 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840052 -3.3833614 -3.3823964 -3.3817650 -3.3782277 :EIG00006: -3.3777248 -3.3766097 -3.3761275 -3.3730715 -3.3724878 :EIG00011: -3.3724413 -3.3719042 -2.0351513 -2.0350790 -2.0349598 :EIG00016: -2.0349344 -2.0349279 -2.0348508 -2.0347977 -2.0347849 :EIG00021: -2.0347847 -2.0347786 -2.0345513 -2.0345486 -2.0340560 :EIG00026: -2.0340466 -2.0339803 -2.0338440 -2.0337987 -2.0337567 :EIG00031: -2.0336781 -2.0336573 -1.4874587 -1.4779170 -0.4301251 :EIG00036: -0.4295790 -0.4245361 -0.3850098 -0.3794082 -0.3794054 :EIG00041: -0.3401460 -0.2401612 -0.2228307 -0.2029392 0.1562011 :EIG00046: 0.1726062 0.1828114 0.2750645 0.2869642 0.2882038 :EIG00051: 0.2966708 0.3000299 0.3259125 0.3394003 0.3554286 :EIG00056: 0.3556358 0.3710736 0.3718181 0.3841103 0.3886134 :EIG00061: 0.4296536 0.4324639 0.4344915 0.4410426 0.4530693 :EIG00066: 0.4548889 0.4724582 0.4738517 0.4926801 0.4936171 :EIG00071: 0.5146105 0.5363622 0.5459969 0.5894360 0.6948508 :EIG00076: 0.7008834 0.7017565 0.7549976 0.7677958 0.8240806 :EIG00081: 0.8290953 0.8548376 0.8800245 0.9351956 0.9354395 :EIG00086: 0.9381168 0.9414862 0.9527382 0.9735873 0.9815524 :EIG00091: 1.0284669 1.1004684 1.1005674 1.1036438 1.1063428 :EIG00096: 1.1250379 1.1344243 1.1546561 1.1554905 1.1572819 :EIG00101: 1.1607108 1.1630168 1.1630456 1.1753209 1.1787499 :EIG00106: 1.1817018 1.1897780 1.2091410 1.2093942 1.2387651 :EIG00111: 1.2615900 1.2736246 1.3139539 1.3785945 1.3786085 :EIG00116: 1.4460558 1.4475520 1.4832721 1.5015480 1.5070749 :EIG00121: 1.5108035 1.5317925 1.5435015 1.5619564 1.5622514 :EIG00126: 1.5642981 1.6015281 1.6151246 1.6350953 1.6407826 :EIG00131: 1.7249352 1.7321145 1.7617035 1.7972508 1.8703320 :EIG00136: 1.8813125 1.9248417 1.9366919 1.9383480 1.9992119 :EIG00141: 1.9993607 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387491 0.417895 2.00000000 :BAN00061: 61 0.400171 0.432581 2.00000000 :BAN00062: 62 0.414402 0.435740 2.00000000 :BAN00063: 63 0.416658 0.449363 2.00000000 :BAN00064: 64 0.417762 0.454575 2.00000000 :BAN00065: 65 0.425759 0.469887 2.00000000 :BAN00066: 66 0.427232 0.472551 2.00000000 :BAN00067: 67 0.437190 0.480067 2.00000000 :BAN00068: 68 0.437813 0.496253 1.93424129 :BAN00069: 69 0.478516 0.570618 0.06394784 :BAN00070: 70 0.483954 0.575451 0.00181087 :BAN00071: 71 0.508649 0.599515 0.00000000 :BAN00072: 72 0.514594 0.605724 0.00000000 :BAN00073: 73 0.535934 0.632657 0.00000000 :BAN00074: 74 0.545994 0.634978 0.00000000 :BAN00075: 75 0.585665 0.694851 0.00000000 Energy to separate low and high energystates: 0.10620 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48459 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.214062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4292 5.3548 0.0263 2.1511 2.1552 2.1230 1.1489 1.0640 1.0498 1.1064 0.9857 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4989 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2531 0.3673 0.2892 5.2791 0.4254 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93195 0.34170 0.59025 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.930358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0792 0.0263 2.1547 2.1501 2.1206 1.4442 1.2863 1.5155 1.3960 1.4372 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2554 0.3634 0.2903 7.0035 0.3995 0.0201 0.3291 VXX VYY VZZ UP TO R :VZZ002: -0.60957 -0.85597 1.46554 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808256 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583710.0169 0.0103 0.5275 0.5268 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2865 1.5662 0.2906 0.0572 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14913 2.71506 0.41599 -0.26686 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056379 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2024 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2752 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1897 0.2854 0.1971 0.3431 0.0230 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80598 -0.81706 4.40596 4.40003 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.873514862 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138039173 Ry :2S 001: 2S -59.078058010 Ry :2PP001: 2P* -50.879335860 Ry :2P 001: 2P -49.964194344 Ry :3S 001: 3S -5.842267362 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138097406 Ry :2S 002: 2S -59.078084513 Ry :2PP002: 2P* -50.879365632 Ry :2P 002: 2P -49.964223860 Ry :3S 002: 3S -5.842339813 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.044 389.044 -0.254 0.000 :1S 003: 1S -858.597148054 Ry :2S 003: 2S -108.076622405 Ry :2PP003: 2P* -96.557136507 Ry :2P 003: 2P -93.875367355 Ry :3S 003: 3S -12.950511707 Ry :3PP003: 3P* -9.080095557 Ry :3P 003: 3P -8.710097206 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445965054 Ry :2S 004: 2S -430.952148461 Ry :2PP004: 2P* -406.070093248 Ry :2P 004: 2P -378.048863251 Ry :3S 004: 3S -90.136975115 Ry :3PP004: 3P* -79.674534302 Ry :3P 004: 3P -74.261067056 Ry :3DD004: 3D* -55.837936942 Ry :3D 004: 3D -54.682640331 Ry :4S 004: 4S -16.849310932 Ry :4PP004: 4P* -13.045804101 Ry :4P 004: 4P -11.908315504 Ry :4DD004: 4D* -5.687005491 Ry :4D 004: 4D -5.493904434 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098200 0.000000 14798.379688 14804.477888 :RTO002: 2 6.098722 0.000000 14798.378914 14804.477636 :RTO003: 3 40.491474 0.000000 34820.814847 34861.306320 :RTO004: 4 272.512775 0.000000 320142.202621 320414.715396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3707810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0505433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0514173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085144 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91778 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4523377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0510248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085786 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000776 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000576 :DIS : CHARGE DISTANCE ( 0.0005235 for atom 1 spin 1) 0.0002293 :BIG check (qbig,qrms,qtot) 0.174D-03 0.214D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67949 DISTAN 0.304D-03 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.285D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.281D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Bounds 0.239D+00 0.200D+00 0.286D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.806 RED 0.835 PRED 0.432 NEXT 0.350 :INFO : DMIXM and Projections 0.200D+00 0.350D+00 :DIRP : |BROYD|= 0.932D-03 |PRATT|= 0.138D-03 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.142D-02 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4530062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509610 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085049 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95709191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.401 -65.401 -0.190 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.190 0.000 -65.401 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.190000000 0.000000000 -65.401000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51465E+00 :EFG001: EFG = 0.89652 *10**21 V / m**2 V20 TOT/SRF= 0.77641 -0.02765 V22 TOT/SRF= -0.26492 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71318 0.00000 0.00000 -0.71318 0.00000 0.00000 0.00000 -0.18334 0.00000 0.00000 -0.18334 0.00000 0.00000 0.00000 0.89652 0.00000 0.00000 0.89652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59100 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51447E+00 :EFG002: EFG = 0.94324 *10**21 V / m**2 V20 TOT/SRF= 0.81687 -0.02752 V22 TOT/SRF= -0.32003 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79165 0.00000 0.00000 -0.79165 0.00000 0.00000 0.00000 -0.15159 0.00000 0.00000 -0.15159 0.00000 0.00000 0.00000 0.94324 0.00000 0.00000 0.94324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.67858 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41058 *10**21 V / m**2 V20 TOT/SRF= -0.20205 0.00132 V22 TOT/SRF= -0.29378 -0.00614 V22M TOT/SRF= 0.00910 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17712 0.00910 0.00000 -0.17727 0.00000 0.00000 0.00910 0.41044 0.00000 0.00000 0.41058 0.00000 0.00000 0.00000 -0.23331 0.00000 0.00000 -0.23331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0155 0.0000 -0.0155 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13651 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17505E+00 :EFG004: EFG = -8.87059 *10**21 V / m**2 V20 TOT/SRF= 3.84374 0.02144 V22 TOT/SRF= -6.65140 -0.03694 V22M TOT/SRF= -0.00135 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.87059 -0.00135 0.00000 -8.87059 0.00000 0.00000 -0.00135 4.43221 0.00000 0.00000 4.43221 0.00000 0.00000 0.00000 4.43837 0.00000 0.00000 4.43837 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.364 -454.364 -0.137 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752635E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750718E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448683E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448683E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2185559E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2185559E-04 :DEN : DENSITY INTEGRALS = -24452.69172239 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35889 -0.35889 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60498 -0.60498 :VZERO:v0,v0c,v0x -1.13784 -0.35889 -0.77895 v5,v5c,v5x -1.13784 -0.35889 -0.77895 :VZERY:v0,v0c,v0x -1.41522 -0.60498 -0.81025 v5,v5c,v5x -1.41522 -0.60498 -0.81025 :VZERX:v0,v0c,v0x -0.46435 0.19286 -0.65721 v5,v5c,v5x -0.46435 0.19286 -0.65721 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840115 -3.3833749 -3.3824022 -3.3817708 -3.3782330 :EIG00006: -3.3777395 -3.3766141 -3.3761319 -3.3730610 -3.3724769 :EIG00011: -3.3724419 -3.3719053 -2.0351578 -2.0350852 -2.0349663 :EIG00016: -2.0349408 -2.0349343 -2.0348566 -2.0348040 -2.0347911 :EIG00021: -2.0347905 -2.0347849 -2.0345571 -2.0345544 -2.0340619 :EIG00026: -2.0340526 -2.0339865 -2.0338501 -2.0338048 -2.0337630 :EIG00031: -2.0336843 -2.0336634 -1.4874350 -1.4778934 -0.4301006 :EIG00036: -0.4295549 -0.4245117 -0.3849843 -0.3793844 -0.3793813 :EIG00041: -0.3401307 -0.2401470 -0.2228169 -0.2029242 0.1562160 :EIG00046: 0.1726228 0.1828258 0.2750717 0.2869727 0.2882149 :EIG00051: 0.2966881 0.3000464 0.3259109 0.3394100 0.3554409 :EIG00056: 0.3556483 0.3710853 0.3718227 0.3841179 0.3886204 :EIG00061: 0.4296647 0.4324792 0.4344998 0.4410451 0.4530711 :EIG00066: 0.4548941 0.4724532 0.4738581 0.4926883 0.4936268 :EIG00071: 0.5146038 0.5363644 0.5459954 0.5894623 0.6948641 :EIG00076: 0.7008949 0.7017696 0.7550186 0.7678147 0.8241026 :EIG00081: 0.8291145 0.8548564 0.8800376 0.9352173 0.9354623 :EIG00086: 0.9381385 0.9415077 0.9527627 0.9736094 0.9815693 :EIG00091: 1.0284924 1.1004921 1.1005915 1.1036685 1.1063651 :EIG00096: 1.1250613 1.1344494 1.1546807 1.1555132 1.1573070 :EIG00101: 1.1607352 1.1630406 1.1630695 1.1753440 1.1787753 :EIG00106: 1.1817274 1.1898027 1.2091583 1.2094126 1.2387882 :EIG00111: 1.2616104 1.2736418 1.3139744 1.3786158 1.3786299 :EIG00116: 1.4460761 1.4475712 1.4832918 1.5015677 1.5070974 :EIG00121: 1.5108220 1.5318122 1.5435232 1.5619797 1.5622754 :EIG00126: 1.5643127 1.6015472 1.6151493 1.6351121 1.6408004 :EIG00131: 1.7249582 1.7321389 1.7617256 1.7972703 1.8703558 :EIG00136: 1.8813336 1.9248636 1.9367143 1.9383703 1.9992347 :EIG00141: 1.9993839 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387498 0.417905 2.00000000 :BAN00061: 61 0.400177 0.432588 2.00000000 :BAN00062: 62 0.414396 0.435749 2.00000000 :BAN00063: 63 0.416660 0.449367 2.00000000 :BAN00064: 64 0.417759 0.454580 2.00000000 :BAN00065: 65 0.425765 0.469882 2.00000000 :BAN00066: 66 0.427239 0.472546 2.00000000 :BAN00067: 67 0.437197 0.480068 2.00000000 :BAN00068: 68 0.437824 0.496262 1.93422786 :BAN00069: 69 0.478522 0.570633 0.06398277 :BAN00070: 70 0.483964 0.575466 0.00180875 :BAN00071: 71 0.508657 0.599528 0.00000000 :BAN00072: 72 0.514587 0.605737 0.00000000 :BAN00073: 73 0.535933 0.632667 0.00000000 :BAN00074: 74 0.545995 0.634987 0.00000000 :BAN00075: 75 0.585672 0.694864 0.00000000 Energy to separate low and high energystates: 0.10622 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.214692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4292 5.3555 0.0263 2.1511 2.1552 2.1230 1.1490 1.0641 1.0500 1.1065 0.9858 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2531 0.3673 0.2892 5.2797 0.4254 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93537 0.33911 0.59626 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.930066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0790 0.0263 2.1547 2.1501 2.1206 1.4442 1.2862 1.5155 1.3959 1.4372 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2554 0.3634 0.2903 7.0032 0.3995 0.0201 0.3291 VXX VYY VZZ UP TO R :VZZ002: -0.60758 -0.85964 1.46722 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808233 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583610.0169 0.0103 0.5275 0.5267 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2865 1.5661 0.2906 0.0572 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14926 2.71382 0.41555 -0.26630 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056341 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2024 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1897 0.2854 0.1971 0.3431 0.0230 0.3952 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80670 -0.81684 4.40609 4.40061 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.872932686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138116406 Ry :2S 001: 2S -59.078119505 Ry :2PP001: 2P* -50.879399851 Ry :2P 001: 2P -49.964258111 Ry :3S 001: 3S -5.842292588 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138078280 Ry :2S 002: 2S -59.078062714 Ry :2PP002: 2P* -50.879343982 Ry :2P 002: 2P -49.964202200 Ry :3S 002: 3S -5.842323085 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.002 389.002 -0.148 0.000 :1S 003: 1S -858.597174051 Ry :2S 003: 2S -108.076642486 Ry :2PP003: 2P* -96.557157651 Ry :2P 003: 2P -93.875388360 Ry :3S 003: 3S -12.950519337 Ry :3PP003: 3P* -9.080103026 Ry :3P 003: 3P -8.710104408 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445948015 Ry :2S 004: 2S -430.952131493 Ry :2PP004: 2P* -406.070076335 Ry :2P 004: 2P -378.048846323 Ry :3S 004: 3S -90.136956918 Ry :3PP004: 3P* -79.674516162 Ry :3P 004: 3P -74.261048849 Ry :3DD004: 3D* -55.837918948 Ry :3D 004: 3D -54.682622313 Ry :4S 004: 4S -16.849290681 Ry :4PP004: 4P* -13.045783757 Ry :4P 004: 4P -11.908295035 Ry :4DD004: 4D* -5.686984777 Ry :4D 004: 4D -5.493883680 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098185 0.000000 14798.380546 14804.478731 :RTO002: 2 6.098736 0.000000 14798.378840 14804.477576 :RTO003: 3 40.491783 0.000000 34820.815275 34861.307058 :RTO004: 4 272.512595 0.000000 320142.202854 320414.715449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3703125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0511123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085002 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91765 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4530062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509610 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085049 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000244 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000359 :DIS : CHARGE DISTANCE ( 0.0001734 for atom 2 spin 1) 0.0000757 :BIG check (qbig,qrms,qtot) 0.578D-04 0.686D-04 0.757D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.68097 DISTAN 0.395D-03 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.788D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.279D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Bounds 0.400D+00 0.200D+00 0.443D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.793 RED 0.303 PRED 0.350 NEXT 0.226 :INFO : DMIXM and Projections 0.200D+00 0.226D+00 :DIRP : |BROYD|= 0.704D-03 |PRATT|= 0.178D-03 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.431D-03 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4527518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509888 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95715154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.363 -65.362 -0.285 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.285 0.000 -65.362 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.285000000 0.000000000 -65.362000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89604 *10**21 V / m**2 V20 TOT/SRF= 0.77599 -0.02766 V22 TOT/SRF= -0.26497 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71299 0.00000 0.00000 -0.71299 0.00000 0.00000 0.00000 -0.18305 0.00000 0.00000 -0.18305 0.00000 0.00000 0.00000 0.89604 0.00000 0.00000 0.89604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59142 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94077 *10**21 V / m**2 V20 TOT/SRF= 0.81473 -0.02754 V22 TOT/SRF= -0.32049 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79087 0.00000 0.00000 -0.79087 0.00000 0.00000 0.00000 -0.14990 0.00000 0.00000 -0.14990 0.00000 0.00000 0.00000 0.94077 0.00000 0.00000 0.94077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68133 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41059 *10**21 V / m**2 V20 TOT/SRF= -0.20190 0.00132 V22 TOT/SRF= -0.29389 -0.00613 V22M TOT/SRF= 0.00890 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17732 0.00890 0.00000 -0.17746 0.00000 0.00000 0.00890 0.41046 0.00000 0.00000 0.41059 0.00000 0.00000 0.00000 -0.23314 0.00000 0.00000 -0.23314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0151 0.0000 -0.0151 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13561 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17504E+00 :EFG004: EFG = -8.86773 *10**21 V / m**2 V20 TOT/SRF= 3.84226 0.02144 V22 TOT/SRF= -6.64940 -0.03693 V22M TOT/SRF= -0.00381 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86773 -0.00381 0.00000 -8.86773 0.00000 0.00000 -0.00381 4.43107 0.00000 0.00000 4.43107 0.00000 0.00000 0.00000 4.43666 0.00000 0.00000 4.43666 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.447 -454.447 -0.287 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750423E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2186927E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2186927E-04 :DEN : DENSITY INTEGRALS = -24452.69161551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840105 -3.3833752 -3.3823999 -3.3817686 -3.3782319 :EIG00006: -3.3777400 -3.3766114 -3.3761292 -3.3730474 -3.3724631 :EIG00011: -3.3724329 -3.3718964 -2.0351569 -2.0350845 -2.0349654 :EIG00016: -2.0349400 -2.0349335 -2.0348557 -2.0348031 -2.0347904 :EIG00021: -2.0347896 -2.0347841 -2.0345562 -2.0345536 -2.0340611 :EIG00026: -2.0340518 -2.0339857 -2.0338493 -2.0338040 -2.0337623 :EIG00031: -2.0336836 -2.0336627 -1.4874301 -1.4778883 -0.4300992 :EIG00036: -0.4295528 -0.4245112 -0.3849827 -0.3793813 -0.3793790 :EIG00041: -0.3401341 -0.2401500 -0.2228198 -0.2029260 0.1562130 :EIG00046: 0.1726193 0.1828233 0.2750693 0.2869752 0.2882179 :EIG00051: 0.2966835 0.3000432 0.3259101 0.3394084 0.3554406 :EIG00056: 0.3556483 0.3710872 0.3718254 0.3841229 0.3886234 :EIG00061: 0.4296687 0.4324748 0.4345063 0.4410439 0.4530777 :EIG00066: 0.4549015 0.4724533 0.4738566 0.4926907 0.4936299 :EIG00071: 0.5146037 0.5363678 0.5459964 0.5894577 0.6948605 :EIG00076: 0.7008950 0.7017699 0.7550141 0.7678127 0.8240999 :EIG00081: 0.8291116 0.8548555 0.8800336 0.9352141 0.9354590 :EIG00086: 0.9381353 0.9415044 0.9527605 0.9736068 0.9815668 :EIG00091: 1.0284914 1.1004959 1.1005950 1.1036678 1.1063635 :EIG00096: 1.1250659 1.1344548 1.1546874 1.1555184 1.1573134 :EIG00101: 1.1607402 1.1630457 1.1630745 1.1753417 1.1787823 :EIG00106: 1.1817355 1.1898098 1.2091548 1.2094093 1.2387917 :EIG00111: 1.2616048 1.2736397 1.3139704 1.3786161 1.3786301 :EIG00116: 1.4460751 1.4475682 1.4832872 1.5015649 1.5070944 :EIG00121: 1.5108167 1.5318111 1.5435215 1.5619796 1.5622754 :EIG00126: 1.5643083 1.6015438 1.6151501 1.6351092 1.6407956 :EIG00131: 1.7249545 1.7321376 1.7617228 1.7972636 1.8703514 :EIG00136: 1.8813275 1.9248621 1.9367092 1.9383656 1.9992312 :EIG00141: 1.9993803 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400180 0.432594 2.00000000 :BAN00062: 62 0.414405 0.435751 2.00000000 :BAN00063: 63 0.416663 0.449372 2.00000000 :BAN00064: 64 0.417761 0.454587 2.00000000 :BAN00065: 65 0.425770 0.469882 2.00000000 :BAN00066: 66 0.427244 0.472546 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420646 :BAN00069: 69 0.478521 0.570633 0.06398488 :BAN00070: 70 0.483966 0.575465 0.00180866 :BAN00071: 71 0.508659 0.599527 0.00000000 :BAN00072: 72 0.514587 0.605736 0.00000000 :BAN00073: 73 0.535935 0.632667 0.00000000 :BAN00074: 74 0.545998 0.634987 0.00000000 :BAN00075: 75 0.585673 0.694861 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.214709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4292 5.3555 0.0263 2.1511 2.1552 2.1230 1.1490 1.0642 1.0501 1.1065 0.9858 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2531 0.3673 0.2892 5.2797 0.4254 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93625 0.33781 0.59844 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0788 0.0263 2.1547 2.1501 2.1206 1.4441 1.2862 1.5155 1.3958 1.4372 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2554 0.3634 0.2903 7.0030 0.3995 0.0201 0.3291 VXX VYY VZZ UP TO R :VZZ002: -0.60808 -0.86163 1.46971 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583610.0169 0.0103 0.5275 0.5267 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2865 1.5661 0.2906 0.0572 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14970 2.71334 0.41621 -0.26651 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056345 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2024 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1897 0.2854 0.1971 0.3432 0.0230 0.3953 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80678 -0.81696 4.40573 4.40105 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.872730269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138189632 Ry :2S 001: 2S -59.078160617 Ry :2PP001: 2P* -50.879445525 Ry :2P 001: 2P -49.964303385 Ry :3S 001: 3S -5.842293888 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138099623 Ry :2S 002: 2S -59.078067963 Ry :2PP002: 2P* -50.879351357 Ry :2P 002: 2P -49.964209389 Ry :3S 002: 3S -5.842312544 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.065 389.065 -0.062 0.000 :1S 003: 1S -858.597180269 Ry :2S 003: 2S -108.076647532 Ry :2PP003: 2P* -96.557163037 Ry :2P 003: 2P -93.875393703 Ry :3S 003: 3S -12.950518190 Ry :3PP003: 3P* -9.080101938 Ry :3P 003: 3P -8.710103234 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445939173 Ry :2S 004: 2S -430.952121933 Ry :2PP004: 2P* -406.070066992 Ry :2P 004: 2P -378.048836909 Ry :3S 004: 3S -90.136945213 Ry :3PP004: 3P* -79.674504551 Ry :3P 004: 3P -74.261037148 Ry :3DD004: 3D* -55.837907534 Ry :3D 004: 3D -54.682610864 Ry :4S 004: 4S -16.849277619 Ry :4PP004: 4P* -13.045770754 Ry :4P 004: 4P -11.908282062 Ry :4DD004: 4D* -5.686972152 Ry :4D 004: 4D -5.493871090 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098141 0.000000 14798.381476 14804.479616 :RTO002: 2 6.098722 0.000000 14798.379185 14804.477908 :RTO003: 3 40.491658 0.000000 34820.815422 34861.307079 :RTO004: 4 272.512000 0.000000 320142.203048 320414.715049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3705388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509231 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91762 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4527518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509888 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000069 :DIS : CHARGE DISTANCE ( 0.0000514 for atom 2 spin 1) 0.0000228 :BIG check (qbig,qrms,qtot) 0.171D-04 0.196D-04 0.228D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67985 DISTAN 0.980D-04 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.240D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Bounds 0.400D+00 0.200D+00 0.193D+00 0.193D+00 :DIRM : MEMORY 8/8 RESCALE 2.817 RED 0.295 PRED 0.226 NEXT 0.519 :INFO : DMIXM and Projections 0.193D+00 0.519D+00 :DIRP : |BROYD|= 0.947D-04 |PRATT|= 0.428D-04 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.122D-03 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.193 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4527774 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085217 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95712093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.383 -65.382 -0.349 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.349 0.000 -65.382 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.349000000 0.000000000 -65.382000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89543 *10**21 V / m**2 V20 TOT/SRF= 0.77546 -0.02766 V22 TOT/SRF= -0.26491 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71262 0.00000 0.00000 -0.71262 0.00000 0.00000 0.00000 -0.18280 0.00000 0.00000 -0.18280 0.00000 0.00000 0.00000 0.89543 0.00000 0.00000 0.89543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59170 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94074 *10**21 V / m**2 V20 TOT/SRF= 0.81470 -0.02754 V22 TOT/SRF= -0.32075 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79112 0.00000 0.00000 -0.79112 0.00000 0.00000 0.00000 -0.14962 0.00000 0.00000 -0.14962 0.00000 0.00000 0.00000 0.94074 0.00000 0.00000 0.94074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68191 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41078 *10**21 V / m**2 V20 TOT/SRF= -0.20197 0.00132 V22 TOT/SRF= -0.29404 -0.00613 V22M TOT/SRF= 0.00900 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17743 0.00900 0.00000 -0.17757 0.00000 0.00000 0.00900 0.41064 0.00000 0.00000 0.41078 0.00000 0.00000 0.00000 -0.23322 0.00000 0.00000 -0.23322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0153 0.0000 -0.0153 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13548 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17504E+00 :EFG004: EFG = -8.86753 *10**21 V / m**2 V20 TOT/SRF= 3.84216 0.02144 V22 TOT/SRF= -6.64925 -0.03694 V22M TOT/SRF= -0.00420 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86753 -0.00420 0.00000 -8.86753 0.00000 0.00000 -0.00420 4.43098 0.00000 0.00000 4.43099 0.00000 0.00000 0.00000 4.43654 0.00000 0.00000 4.43654 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.453 -454.453 -0.237 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753282E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753282E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448524E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187004E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187004E-04 :DEN : DENSITY INTEGRALS = -24452.69116506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840136 -3.3833781 -3.3824023 -3.3817710 -3.3782350 :EIG00006: -3.3777428 -3.3766139 -3.3761317 -3.3730491 -3.3724649 :EIG00011: -3.3724337 -3.3718972 -2.0351588 -2.0350863 -2.0349673 :EIG00016: -2.0349419 -2.0349354 -2.0348575 -2.0348050 -2.0347922 :EIG00021: -2.0347914 -2.0347859 -2.0345581 -2.0345554 -2.0340629 :EIG00026: -2.0340536 -2.0339876 -2.0338512 -2.0338058 -2.0337641 :EIG00031: -2.0336854 -2.0336645 -1.4874289 -1.4778871 -0.4300979 :EIG00036: -0.4295517 -0.4245101 -0.3849813 -0.3793802 -0.3793776 :EIG00041: -0.3401351 -0.2401510 -0.2228209 -0.2029268 0.1562120 :EIG00046: 0.1726187 0.1828222 0.2750677 0.2869738 0.2882167 :EIG00051: 0.2966830 0.3000425 0.3259077 0.3394069 0.3554395 :EIG00056: 0.3556472 0.3710861 0.3718237 0.3841216 0.3886220 :EIG00061: 0.4296678 0.4324740 0.4345050 0.4410419 0.4530758 :EIG00066: 0.4549000 0.4724506 0.4738550 0.4926894 0.4936288 :EIG00071: 0.5146010 0.5363660 0.5459941 0.5894587 0.6948596 :EIG00076: 0.7008941 0.7017691 0.7550139 0.7678127 0.8241004 :EIG00081: 0.8291116 0.8548551 0.8800325 0.9352144 0.9354595 :EIG00086: 0.9381357 0.9415046 0.9527615 0.9736072 0.9815663 :EIG00091: 1.0284922 1.1004966 1.1005958 1.1036691 1.1063635 :EIG00096: 1.1250665 1.1344556 1.1546882 1.1555188 1.1573143 :EIG00101: 1.1607410 1.1630463 1.1630751 1.1753425 1.1787833 :EIG00106: 1.1817364 1.1898105 1.2091543 1.2094089 1.2387921 :EIG00111: 1.2616047 1.2736393 1.3139705 1.3786159 1.3786300 :EIG00116: 1.4460749 1.4475679 1.4832868 1.5015646 1.5070943 :EIG00121: 1.5108162 1.5318107 1.5435212 1.5619796 1.5622755 :EIG00126: 1.5643072 1.6015433 1.6151503 1.6351083 1.6407947 :EIG00131: 1.7249546 1.7321377 1.7617227 1.7972630 1.8703514 :EIG00136: 1.8813272 1.9248619 1.9367089 1.9383656 1.9992311 :EIG00141: 1.9993802 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387499 0.417909 2.00000000 :BAN00061: 61 0.400178 0.432593 2.00000000 :BAN00062: 62 0.414403 0.435748 2.00000000 :BAN00063: 63 0.416661 0.449370 2.00000000 :BAN00064: 64 0.417759 0.454586 2.00000000 :BAN00065: 65 0.425768 0.469880 2.00000000 :BAN00066: 66 0.427242 0.472543 2.00000000 :BAN00067: 67 0.437201 0.480069 2.00000000 :BAN00068: 68 0.437829 0.496262 1.93420394 :BAN00069: 69 0.478519 0.570632 0.06398757 :BAN00070: 70 0.483965 0.575465 0.00180849 :BAN00071: 71 0.508657 0.599526 0.00000000 :BAN00072: 72 0.514585 0.605735 0.00000000 :BAN00073: 73 0.535933 0.632666 0.00000000 :BAN00074: 74 0.545996 0.634985 0.00000000 :BAN00075: 75 0.585671 0.694860 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.214708 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4292 5.3555 0.0263 2.1511 2.1552 2.1230 1.1490 1.0642 1.0501 1.1065 0.9858 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2531 0.3673 0.2892 5.2797 0.4254 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93672 0.33750 0.59922 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929945 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0788 0.0263 2.1547 2.1501 2.1206 1.4441 1.2862 1.5155 1.3958 1.4372 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2554 0.3634 0.2903 7.0031 0.3995 0.0201 0.3291 VXX VYY VZZ UP TO R :VZZ002: -0.60788 -0.86193 1.46981 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583610.0169 0.0103 0.5275 0.5267 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2865 1.5661 0.2906 0.0572 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14967 2.71336 0.41619 -0.26652 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056341 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2024 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1897 0.2854 0.1971 0.3432 0.0230 0.3953 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80675 -0.81696 4.40568 4.40108 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.872913470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138187150 Ry :2S 001: 2S -59.078160681 Ry :2PP001: 2P* -50.879445251 Ry :2P 001: 2P -49.964303141 Ry :3S 001: 3S -5.842295294 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138101828 Ry :2S 002: 2S -59.078071385 Ry :2PP002: 2P* -50.879354620 Ry :2P 002: 2P -49.964212666 Ry :3S 002: 3S -5.842315674 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.069 389.069 -0.093 0.000 :1S 003: 1S -858.597182121 Ry :2S 003: 2S -108.076649505 Ry :2PP003: 2P* -96.557164991 Ry :2P 003: 2P -93.875395660 Ry :3S 003: 3S -12.950520086 Ry :3PP003: 3P* -9.080103826 Ry :3P 003: 3P -8.710105114 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445940755 Ry :2S 004: 2S -430.952123359 Ry :2PP004: 2P* -406.070068449 Ry :2P 004: 2P -378.048838356 Ry :3S 004: 3S -90.136946306 Ry :3PP004: 3P* -79.674505663 Ry :3P 004: 3P -74.261038236 Ry :3DD004: 3D* -55.837908677 Ry :3D 004: 3D -54.682611999 Ry :4S 004: 4S -16.849277762 Ry :4PP004: 4P* -13.045770843 Ry :4P 004: 4P -11.908282083 Ry :4DD004: 4D* -5.686972027 Ry :4D 004: 4D -5.493870944 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098146 0.000000 14798.381427 14804.479572 :RTO002: 2 6.098726 0.000000 14798.379183 14804.477909 :RTO003: 3 40.491685 0.000000 34820.815425 34861.307110 :RTO004: 4 272.511978 0.000000 320142.203163 320414.715141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3704988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509553 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085106 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91762 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4527774 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085217 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000229 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0000230 for atom 2 spin 1) 0.0000152 :BIG check (qbig,qrms,qtot) 0.768D-05 0.117D-04 0.152D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67971 DISTAN 0.605D-04 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.135D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.283D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Bounds 0.337D+00 0.200D+00 0.349D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.826 RED 0.571 PRED 0.519 NEXT 0.286 :INFO : DMIXM and Projections 0.200D+00 0.286D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.275D-04 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.727D-04 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4528441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510904 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085147 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95712685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.385 -65.384 -0.330 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.330 0.000 -65.384 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.330000000 0.000000000 -65.384000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89523 *10**21 V / m**2 V20 TOT/SRF= 0.77529 -0.02766 V22 TOT/SRF= -0.26481 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71242 0.00000 0.00000 -0.71242 0.00000 0.00000 0.00000 -0.18281 0.00000 0.00000 -0.18281 0.00000 0.00000 0.00000 0.89523 0.00000 0.00000 0.89523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59159 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94120 *10**21 V / m**2 V20 TOT/SRF= 0.81510 -0.02754 V22 TOT/SRF= -0.32090 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79150 0.00000 0.00000 -0.79150 0.00000 0.00000 0.00000 -0.14970 0.00000 0.00000 -0.14970 0.00000 0.00000 0.00000 0.94120 0.00000 0.00000 0.94120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68190 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41112 *10**21 V / m**2 V20 TOT/SRF= -0.20215 0.00132 V22 TOT/SRF= -0.29427 -0.00613 V22M TOT/SRF= 0.00914 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17756 0.00914 0.00000 -0.17770 0.00000 0.00000 0.00914 0.41098 0.00000 0.00000 0.41112 0.00000 0.00000 0.00000 -0.23342 0.00000 0.00000 -0.23342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0155 0.0000 -0.0155 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13554 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17505E+00 :EFG004: EFG = -8.86723 *10**21 V / m**2 V20 TOT/SRF= 3.84208 0.02144 V22 TOT/SRF= -6.64900 -0.03694 V22M TOT/SRF= -0.00482 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86723 -0.00482 0.00000 -8.86723 0.00000 0.00000 -0.00482 4.43078 0.00000 0.00000 4.43078 0.00000 0.00000 0.00000 4.43645 0.00000 0.00000 4.43645 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.417 -454.416 -0.159 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750315E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187148E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187148E-04 :DEN : DENSITY INTEGRALS = -24452.69126734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840116 -3.3833755 -3.3823998 -3.3817684 -3.3782330 :EIG00006: -3.3777402 -3.3766114 -3.3761292 -3.3730480 -3.3724638 :EIG00011: -3.3724306 -3.3718940 -2.0351594 -2.0350867 -2.0349679 :EIG00016: -2.0349424 -2.0349359 -2.0348581 -2.0348055 -2.0347926 :EIG00021: -2.0347919 -2.0347864 -2.0345586 -2.0345559 -2.0340635 :EIG00026: -2.0340542 -2.0339881 -2.0338518 -2.0338063 -2.0337646 :EIG00031: -2.0336859 -2.0336649 -1.4874290 -1.4778872 -0.4300975 :EIG00036: -0.4295517 -0.4245094 -0.3849806 -0.3793803 -0.3793774 :EIG00041: -0.3401345 -0.2401506 -0.2228204 -0.2029263 0.1562132 :EIG00046: 0.1726196 0.1828233 0.2750691 0.2869752 0.2882181 :EIG00051: 0.2966838 0.3000436 0.3259098 0.3394081 0.3554406 :EIG00056: 0.3556483 0.3710879 0.3718254 0.3841233 0.3886238 :EIG00061: 0.4296693 0.4324747 0.4345067 0.4410438 0.4530778 :EIG00066: 0.4549020 0.4724526 0.4738565 0.4926911 0.4936305 :EIG00071: 0.5146033 0.5363680 0.5459960 0.5894596 0.6948605 :EIG00076: 0.7008951 0.7017702 0.7550150 0.7678142 0.8241016 :EIG00081: 0.8291127 0.8548564 0.8800341 0.9352155 0.9354607 :EIG00086: 0.9381365 0.9415056 0.9527621 0.9736082 0.9815676 :EIG00091: 1.0284925 1.1004961 1.1005955 1.1036695 1.1063645 :EIG00096: 1.1250661 1.1344550 1.1546871 1.1555185 1.1573135 :EIG00101: 1.1607405 1.1630458 1.1630746 1.1753434 1.1787825 :EIG00106: 1.1817354 1.1898096 1.2091552 1.2094099 1.2387917 :EIG00111: 1.2616056 1.2736400 1.3139713 1.3786162 1.3786304 :EIG00116: 1.4460753 1.4475690 1.4832878 1.5015657 1.5070950 :EIG00121: 1.5108173 1.5318114 1.5435216 1.5619800 1.5622760 :EIG00126: 1.5643086 1.6015443 1.6151506 1.6351093 1.6407958 :EIG00131: 1.7249556 1.7321385 1.7617239 1.7972643 1.8703527 :EIG00136: 1.8813284 1.9248624 1.9367097 1.9383670 1.9992325 :EIG00141: 1.9993818 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400180 0.432594 2.00000000 :BAN00062: 62 0.414403 0.435750 2.00000000 :BAN00063: 63 0.416663 0.449372 2.00000000 :BAN00064: 64 0.417761 0.454588 2.00000000 :BAN00065: 65 0.425770 0.469882 2.00000000 :BAN00066: 66 0.427244 0.472545 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420664 :BAN00069: 69 0.478521 0.570633 0.06398501 :BAN00070: 70 0.483967 0.575466 0.00180836 :BAN00071: 71 0.508659 0.599527 0.00000000 :BAN00072: 72 0.514587 0.605737 0.00000000 :BAN00073: 73 0.535935 0.632667 0.00000000 :BAN00074: 74 0.545998 0.634987 0.00000000 :BAN00075: 75 0.585673 0.694860 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.214651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4292 5.3554 0.0263 2.1511 2.1552 2.1230 1.1490 1.0642 1.0501 1.1065 0.9858 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2531 0.3673 0.2892 5.2797 0.4254 0.0201 0.3303 VXX VYY VZZ UP TO R :VZZ001: -0.93700 0.33745 0.59955 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.929978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4254 7.0789 0.0263 2.1547 2.1501 2.1206 1.4441 1.2862 1.5155 1.3958 1.4372 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2554 0.3634 0.2903 7.0031 0.3995 0.0201 0.3291 VXX VYY VZZ UP TO R :VZZ002: -0.60765 -0.86184 1.46949 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.583710.0169 0.0103 0.5275 0.5267 0.5294 2.0046 2.0041 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2865 1.5661 0.2906 0.0572 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.14968 2.71344 0.41621 -0.26654 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056345 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8876 4.9416 0.2024 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0465 0.0457 0.0258 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2808 0.1897 0.2854 0.1971 0.3432 0.0230 0.3953 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80669 -0.81697 4.40562 4.40107 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.872799054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.2246150941 = 26.5445748234 sum_i Sigma_oo(i)*n(i)/2= 83.2296654191 *n/2= 83.3860236303 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0331730111 = 26.5240167036 sum_i Sigma_oo(i)*n(i)/2= 82.8417157895 *n/2= 83.3044010205 :EORB -1.23957481752 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138169485 Ry :2S 001: 2S -59.078149026 Ry :2PP001: 2P* -50.879432729 Ry :2P 001: 2P -49.964290697 Ry :3S 001: 3S -5.842290771 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138096576 Ry :2S 002: 2S -59.078069111 Ry :2PP002: 2P* -50.879351921 Ry :2P 002: 2P -49.964210005 Ry :3S 002: 3S -5.842315450 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.052 389.052 -0.141 0.000 :1S 003: 1S -858.597181181 Ry :2S 003: 2S -108.076649064 Ry :2PP003: 2P* -96.557164453 Ry :2P 003: 2P -93.875395135 Ry :3S 003: 3S -12.950520635 Ry :3PP003: 3P* -9.080104366 Ry :3P 003: 3P -8.710105666 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445945890 Ry :2S 004: 2S -430.952128277 Ry :2PP004: 2P* -406.070073406 Ry :2P 004: 2P -378.048843299 Ry :3S 004: 3S -90.136950825 Ry :3PP004: 3P* -79.674510206 Ry :3P 004: 3P -74.261042746 Ry :3DD004: 3D* -55.837913255 Ry :3D 004: 3D -54.682616568 Ry :4S 004: 4S -16.849280850 Ry :4PP004: 4P* -13.045773840 Ry :4P 004: 4P -11.908284969 Ry :4DD004: 4D* -5.686974648 Ry :4D 004: 4D -5.493873526 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098147 0.000000 14798.381238 14804.479385 :RTO002: 2 6.098721 0.000000 14798.379124 14804.477844 :RTO003: 3 40.491720 0.000000 34820.815396 34861.307117 :RTO004: 4 272.512128 0.000000 320142.203339 320414.715466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3705119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085158 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.91764 1.00024 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4528441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510904 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085147 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000010 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000252 for atom 1 spin 1) 0.0000092 :BIG check (qbig,qrms,qtot) 0.840D-05 0.951D-05 0.917D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67958 DISTAN 0.174D-04 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.126D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.297D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Bounds 0.232D+00 0.200D+00 0.599D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.971 RED 0.863 PRED 0.286 NEXT 0.167 :INFO : DMIXM and Projections 0.200D+00 0.167D+00 :DIRP : |BROYD|= 0.224D-04 |PRATT|= 0.834D-05 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.377D-04 |PRATT|= 0.632D-04 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4528592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085138 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95712315 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.365 -65.364 -0.300 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.300 0.000 -65.364 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.300000000 0.000000000 -65.364000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89521 *10**21 V / m**2 V20 TOT/SRF= 0.77527 -0.02766 V22 TOT/SRF= -0.26482 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71242 0.00000 0.00000 -0.71242 0.00000 0.00000 0.00000 -0.18278 0.00000 0.00000 -0.18278 0.00000 0.00000 0.00000 0.89521 0.00000 0.00000 0.89521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59164 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94118 *10**21 V / m**2 V20 TOT/SRF= 0.81509 -0.02754 V22 TOT/SRF= -0.32090 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79149 0.00000 0.00000 -0.79149 0.00000 0.00000 0.00000 -0.14969 0.00000 0.00000 -0.14969 0.00000 0.00000 0.00000 0.94118 0.00000 0.00000 0.94118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68190 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41120 *10**21 V / m**2 V20 TOT/SRF= -0.20218 0.00132 V22 TOT/SRF= -0.29433 -0.00613 V22M TOT/SRF= 0.00917 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17760 0.00917 0.00000 -0.17774 0.00000 0.00000 0.00917 0.41105 0.00000 0.00000 0.41120 0.00000 0.00000 0.00000 -0.23345 0.00000 0.00000 -0.23345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0156 0.0000 -0.0156 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13549 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17505E+00 :EFG004: EFG = -8.86720 *10**21 V / m**2 V20 TOT/SRF= 3.84208 0.02144 V22 TOT/SRF= -6.64898 -0.03694 V22M TOT/SRF= -0.00492 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86720 -0.00492 0.00000 -8.86720 0.00000 0.00000 -0.00492 4.43075 0.00000 0.00000 4.43075 0.00000 0.00000 0.00000 4.43645 0.00000 0.00000 4.43645 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.415 -454.415 -0.162 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750306E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448537E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187163E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187163E-04 :DEN : DENSITY INTEGRALS = -24452.69137937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840120 -3.3833761 -3.3824003 -3.3817689 -3.3782335 :EIG00006: -3.3777408 -3.3766119 -3.3761297 -3.3730482 -3.3724641 :EIG00011: -3.3724312 -3.3718947 -2.0351588 -2.0350861 -2.0349673 :EIG00016: -2.0349418 -2.0349353 -2.0348575 -2.0348049 -2.0347920 :EIG00021: -2.0347913 -2.0347858 -2.0345580 -2.0345554 -2.0340629 :EIG00026: -2.0340536 -2.0339875 -2.0338512 -2.0338057 -2.0337640 :EIG00031: -2.0336852 -2.0336643 -1.4874289 -1.4778871 -0.4300973 :EIG00036: -0.4295516 -0.4245092 -0.3849804 -0.3793802 -0.3793772 :EIG00041: -0.3401342 -0.2401502 -0.2228201 -0.2029260 0.1562133 :EIG00046: 0.1726198 0.1828235 0.2750691 0.2869751 0.2882180 :EIG00051: 0.2966841 0.3000438 0.3259095 0.3394081 0.3554407 :EIG00056: 0.3556483 0.3710878 0.3718251 0.3841231 0.3886236 :EIG00061: 0.4296691 0.4324750 0.4345064 0.4410435 0.4530774 :EIG00066: 0.4549016 0.4724522 0.4738564 0.4926910 0.4936303 :EIG00071: 0.5146029 0.5363676 0.5459957 0.5894599 0.6948607 :EIG00076: 0.7008951 0.7017703 0.7550153 0.7678144 0.8241018 :EIG00081: 0.8291129 0.8548565 0.8800342 0.9352157 0.9354609 :EIG00086: 0.9381368 0.9415058 0.9527623 0.9736084 0.9815678 :EIG00091: 1.0284928 1.1004962 1.1005956 1.1036697 1.1063647 :EIG00096: 1.1250662 1.1344551 1.1546872 1.1555186 1.1573136 :EIG00101: 1.1607407 1.1630460 1.1630748 1.1753437 1.1787827 :EIG00106: 1.1817355 1.1898097 1.2091554 1.2094101 1.2387918 :EIG00111: 1.2616059 1.2736402 1.3139715 1.3786164 1.3786306 :EIG00116: 1.4460756 1.4475693 1.4832880 1.5015660 1.5070952 :EIG00121: 1.5108176 1.5318116 1.5435219 1.5619801 1.5622762 :EIG00126: 1.5643087 1.6015445 1.6151508 1.6351095 1.6407961 :EIG00131: 1.7249559 1.7321388 1.7617241 1.7972645 1.8703530 :EIG00136: 1.8813286 1.9248627 1.9367100 1.9383672 1.9992328 :EIG00141: 1.9993820 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400180 0.432594 2.00000000 :BAN00062: 62 0.414403 0.435750 2.00000000 :BAN00063: 63 0.416662 0.449372 2.00000000 :BAN00064: 64 0.417760 0.454587 2.00000000 :BAN00065: 65 0.425769 0.469881 2.00000000 :BAN00066: 66 0.427244 0.472545 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420628 :BAN00069: 69 0.478521 0.570633 0.06398543 :BAN00070: 70 0.483967 0.575466 0.00180829 :BAN00071: 71 0.508659 0.599527 0.00000000 :BAN00072: 72 0.514586 0.605737 0.00000000 :BAN00073: 73 0.535934 0.632667 0.00000000 :BAN00074: 74 0.545998 0.634987 0.00000000 :BAN00075: 75 0.585673 0.694861 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07608 0.49779 0.57829 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923985 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4410 1.2831 1.5105 1.3952 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9970 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37235 -0.90212 1.27447 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808578 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19471 2.69906 0.43339 -0.23868 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81172 -0.82092 4.40410 4.40762 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874321247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138169495 Ry :2S 001: 2S -59.078149989 Ry :2PP001: 2P* -50.879433572 Ry :2P 001: 2P -49.964291550 Ry :3S 001: 3S -5.842291856 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138094959 Ry :2S 002: 2S -59.078068135 Ry :2PP002: 2P* -50.879350848 Ry :2P 002: 2P -49.964208940 Ry :3S 002: 3S -5.842315373 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.052 389.052 -0.139 0.000 :1S 003: 1S -858.597179962 Ry :2S 003: 2S -108.076648019 Ry :2PP003: 2P* -96.557163375 Ry :2P 003: 2P -93.875394061 Ry :3S 003: 3S -12.950520021 Ry :3PP003: 3P* -9.080103754 Ry :3P 003: 3P -8.710105061 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445944985 Ry :2S 004: 2S -430.952127558 Ry :2PP004: 2P* -406.070072643 Ry :2P 004: 2P -378.048842551 Ry :3S 004: 3S -90.136950499 Ry :3PP004: 3P* -79.674509861 Ry :3P 004: 3P -74.261042419 Ry :3DD004: 3D* -55.837912874 Ry :3D 004: 3D -54.682616194 Ry :4S 004: 4S -16.849280821 Ry :4PP004: 4P* -13.045773813 Ry :4P 004: 4P -11.908284951 Ry :4DD004: 4D* -5.686974635 Ry :4D 004: 4D -5.493873515 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097971 0.000000 14798.381231 14804.479202 :RTO002: 2 6.099091 0.000000 14798.379103 14804.478194 :RTO003: 3 40.491059 0.000000 34820.815383 34861.306441 :RTO004: 4 272.512205 0.000000 320142.203288 320414.715493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084294 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94005 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4528592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085138 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000784 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000599 :DIS : CHARGE DISTANCE ( 0.0052330 for atom 1 spin 1) 0.0017185 :BIG check (qbig,qrms,qtot) 0.174D-02 0.193D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67955 DISTAN 0.750D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.263D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Bounds 0.100D+00 0.200D+00 0.197D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.051 RED ****** PRED 0.167 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.508D-02 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.184D-02 ANGLE= 132.0 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.679D-02 ANGLE= 95.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4528137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085189 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95701112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.364 -65.363 -0.301 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.301 0.000 -65.363 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.301000000 0.000000000 -65.363000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89567 *10**21 V / m**2 V20 TOT/SRF= 0.77567 -0.02766 V22 TOT/SRF= -0.26489 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71272 0.00000 0.00000 -0.71272 0.00000 0.00000 0.00000 -0.18295 0.00000 0.00000 -0.18295 0.00000 0.00000 0.00000 0.89567 0.00000 0.00000 0.89567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59149 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94121 *10**21 V / m**2 V20 TOT/SRF= 0.81511 -0.02754 V22 TOT/SRF= -0.32064 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79124 0.00000 0.00000 -0.79124 0.00000 0.00000 0.00000 -0.14997 0.00000 0.00000 -0.14997 0.00000 0.00000 0.00000 0.94121 0.00000 0.00000 0.94121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68134 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41086 *10**21 V / m**2 V20 TOT/SRF= -0.20202 0.00132 V22 TOT/SRF= -0.29408 -0.00613 V22M TOT/SRF= 0.00904 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17744 0.00904 0.00000 -0.17758 0.00000 0.00000 0.00904 0.41072 0.00000 0.00000 0.41086 0.00000 0.00000 0.00000 -0.23328 0.00000 0.00000 -0.23328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0154 0.0000 -0.0154 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13556 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17504E+00 :EFG004: EFG = -8.86780 *10**21 V / m**2 V20 TOT/SRF= 3.84233 0.02144 V22 TOT/SRF= -6.64943 -0.03694 V22M TOT/SRF= -0.00403 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86780 -0.00403 0.00000 -8.86780 0.00000 0.00000 -0.00403 4.43106 0.00000 0.00000 4.43106 0.00000 0.00000 0.00000 4.43674 0.00000 0.00000 4.43674 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.430 -454.430 -0.204 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750403E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448543E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448543E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2186867E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2186867E-04 :DEN : DENSITY INTEGRALS = -24452.69139307 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840118 -3.3833760 -3.3824007 -3.3817693 -3.3782332 :EIG00006: -3.3777407 -3.3766123 -3.3761301 -3.3730496 -3.3724654 :EIG00011: -3.3724333 -3.3718968 -2.0351583 -2.0350857 -2.0349668 :EIG00016: -2.0349414 -2.0349349 -2.0348570 -2.0348045 -2.0347916 :EIG00021: -2.0347909 -2.0347854 -2.0345576 -2.0345549 -2.0340624 :EIG00026: -2.0340531 -2.0339870 -2.0338507 -2.0338053 -2.0337636 :EIG00031: -2.0336849 -2.0336639 -1.4874302 -1.4778884 -0.4300986 :EIG00036: -0.4295526 -0.4245106 -0.3849820 -0.3793813 -0.3793785 :EIG00041: -0.3401344 -0.2401503 -0.2228202 -0.2029263 0.1562129 :EIG00046: 0.1726194 0.1828231 0.2750690 0.2869745 0.2882172 :EIG00051: 0.2966838 0.3000433 0.3259094 0.3394079 0.3554402 :EIG00056: 0.3556478 0.3710868 0.3718245 0.3841221 0.3886227 :EIG00061: 0.4296681 0.4324749 0.4345053 0.4410434 0.4530765 :EIG00066: 0.4549004 0.4724524 0.4738562 0.4926901 0.4936294 :EIG00071: 0.5146029 0.5363670 0.5459955 0.5894589 0.6948605 :EIG00076: 0.7008946 0.7017696 0.7550146 0.7678133 0.8241007 :EIG00081: 0.8291121 0.8548556 0.8800338 0.9352148 0.9354599 :EIG00086: 0.9381360 0.9415050 0.9527613 0.9736075 0.9815670 :EIG00091: 1.0284918 1.1004955 1.1005947 1.1036686 1.1063638 :EIG00096: 1.1250653 1.1344542 1.1546865 1.1555177 1.1573127 :EIG00101: 1.1607397 1.1630451 1.1630739 1.1753425 1.1787816 :EIG00106: 1.1817345 1.1898088 1.2091550 1.2094096 1.2387911 :EIG00111: 1.2616054 1.2736397 1.3139710 1.3786158 1.3786299 :EIG00116: 1.4460750 1.4475685 1.4832876 1.5015652 1.5070946 :EIG00121: 1.5108172 1.5318110 1.5435214 1.5619795 1.5622754 :EIG00126: 1.5643084 1.6015440 1.6151500 1.6351091 1.6407957 :EIG00131: 1.7249551 1.7321378 1.7617232 1.7972642 1.8703521 :EIG00136: 1.8813281 1.9248621 1.9367096 1.9383664 1.9992318 :EIG00141: 1.9993809 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417909 2.00000000 :BAN00061: 61 0.400179 0.432593 2.00000000 :BAN00062: 62 0.414403 0.435750 2.00000000 :BAN00063: 63 0.416662 0.449371 2.00000000 :BAN00064: 64 0.417760 0.454586 2.00000000 :BAN00065: 65 0.425769 0.469881 2.00000000 :BAN00066: 66 0.427243 0.472545 2.00000000 :BAN00067: 67 0.437201 0.480070 2.00000000 :BAN00068: 68 0.437829 0.496262 1.93420759 :BAN00069: 69 0.478520 0.570633 0.06398403 :BAN00070: 70 0.483966 0.575465 0.00180838 :BAN00071: 71 0.508658 0.599527 0.00000000 :BAN00072: 72 0.514586 0.605736 0.00000000 :BAN00073: 73 0.535934 0.632667 0.00000000 :BAN00074: 74 0.545997 0.634986 0.00000000 :BAN00075: 75 0.585672 0.694860 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07553 0.49818 0.57736 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4409 1.2831 1.5105 1.3952 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9970 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37254 -0.90176 1.27430 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808576 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19471 2.69908 0.43340 -0.23869 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81174 -0.82090 4.40415 4.40759 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874366459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138172523 Ry :2S 001: 2S -59.078151232 Ry :2PP001: 2P* -50.879435051 Ry :2P 001: 2P -49.964293008 Ry :3S 001: 3S -5.842292873 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138096521 Ry :2S 002: 2S -59.078068630 Ry :2PP002: 2P* -50.879351516 Ry :2P 002: 2P -49.964209592 Ry :3S 002: 3S -5.842315615 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.055 389.055 -0.112 0.000 :1S 003: 1S -858.597179906 Ry :2S 003: 2S -108.076647671 Ry :2PP003: 2P* -96.557163071 Ry :2P 003: 2P -93.875393751 Ry :3S 003: 3S -12.950519565 Ry :3PP003: 3P* -9.080103301 Ry :3P 003: 3P -8.710104610 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445943191 Ry :2S 004: 2S -430.952125867 Ry :2PP004: 2P* -406.070070932 Ry :2P 004: 2P -378.048840847 Ry :3S 004: 3S -90.136949072 Ry :3PP004: 3P* -79.674508418 Ry :3P 004: 3P -74.261041000 Ry :3DD004: 3D* -55.837911407 Ry :3D 004: 3D -54.682614733 Ry :4S 004: 4S -16.849280527 Ry :4PP004: 4P* -13.045773588 Ry :4P 004: 4P -11.908284809 Ry :4DD004: 4D* -5.686974671 Ry :4D 004: 4D -5.493873577 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097975 0.000000 14798.381260 14804.479234 :RTO002: 2 6.099092 0.000000 14798.379121 14804.478213 :RTO003: 3 40.491039 0.000000 34820.815389 34861.306428 :RTO004: 4 272.512183 0.000000 320142.203159 320414.715341 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551675 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084270 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94005 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4528137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085189 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031346 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000858 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000596 :DIS : CHARGE DISTANCE ( 0.0052412 for atom 1 spin 1) 0.0017214 :BIG check (qbig,qrms,qtot) 0.175D-02 0.193D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67980 DISTAN 0.755D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.263D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Bounds 0.999D-01 0.200D+00 0.447D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.044 RED 1.001 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.999D-01 0.224D-02 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.185D-02 ANGLE= 50.0 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.679D-02 ANGLE= 90.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4528859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509726 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085107 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544779 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95701204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.376 -65.375 -0.316 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.316 0.000 -65.375 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.316000000 0.000000000 -65.375000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51465E+00 :EFG001: EFG = 0.89473 *10**21 V / m**2 V20 TOT/SRF= 0.77486 -0.02766 V22 TOT/SRF= -0.26481 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71218 0.00000 0.00000 -0.71218 0.00000 0.00000 0.00000 -0.18255 0.00000 0.00000 -0.18255 0.00000 0.00000 0.00000 0.89473 0.00000 0.00000 0.89473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59194 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94113 *10**21 V / m**2 V20 TOT/SRF= 0.81504 -0.02754 V22 TOT/SRF= -0.32107 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79163 0.00000 0.00000 -0.79163 0.00000 0.00000 0.00000 -0.14950 0.00000 0.00000 -0.14950 0.00000 0.00000 0.00000 0.94113 0.00000 0.00000 0.94113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68230 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41122 *10**21 V / m**2 V20 TOT/SRF= -0.20219 0.00132 V22 TOT/SRF= -0.29435 -0.00613 V22M TOT/SRF= 0.00922 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17762 0.00922 0.00000 -0.17776 0.00000 0.00000 0.00922 0.41108 0.00000 0.00000 0.41122 0.00000 0.00000 0.00000 -0.23346 0.00000 0.00000 -0.23346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0157 0.0000 -0.0157 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13546 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17505E+00 :EFG004: EFG = -8.86739 *10**21 V / m**2 V20 TOT/SRF= 3.84215 0.02144 V22 TOT/SRF= -6.64912 -0.03694 V22M TOT/SRF= -0.00482 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86738 -0.00482 0.00000 -8.86739 0.00000 0.00000 -0.00482 4.43086 0.00000 0.00000 4.43086 0.00000 0.00000 0.00000 4.43653 0.00000 0.00000 4.43653 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.396 -454.396 -0.164 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750314E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448545E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187069E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187069E-04 :DEN : DENSITY INTEGRALS = -24452.69108898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13783 -0.35888 -0.77894 v5,v5c,v5x -1.13783 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840128 -3.3833773 -3.3824010 -3.3817696 -3.3782341 :EIG00006: -3.3777421 -3.3766125 -3.3761302 -3.3730480 -3.3724638 :EIG00011: -3.3724318 -3.3718952 -2.0351605 -2.0350879 -2.0349690 :EIG00016: -2.0349436 -2.0349371 -2.0348592 -2.0348067 -2.0347938 :EIG00021: -2.0347930 -2.0347875 -2.0345598 -2.0345571 -2.0340647 :EIG00026: -2.0340554 -2.0339893 -2.0338530 -2.0338074 -2.0337657 :EIG00031: -2.0336870 -2.0336661 -1.4874294 -1.4778876 -0.4300976 :EIG00036: -0.4295520 -0.4245093 -0.3849805 -0.3793807 -0.3793775 :EIG00041: -0.3401343 -0.2401505 -0.2228203 -0.2029263 0.1562134 :EIG00046: 0.1726198 0.1828235 0.2750688 0.2869748 0.2882179 :EIG00051: 0.2966840 0.3000438 0.3259089 0.3394078 0.3554406 :EIG00056: 0.3556482 0.3710879 0.3718248 0.3841230 0.3886234 :EIG00061: 0.4296690 0.4324749 0.4345063 0.4410430 0.4530769 :EIG00066: 0.4549014 0.4724514 0.4738560 0.4926908 0.4936302 :EIG00071: 0.5146021 0.5363673 0.5459951 0.5894601 0.6948604 :EIG00076: 0.7008948 0.7017701 0.7550155 0.7678145 0.8241020 :EIG00081: 0.8291129 0.8548567 0.8800343 0.9352158 0.9354611 :EIG00086: 0.9381367 0.9415058 0.9527622 0.9736085 0.9815679 :EIG00091: 1.0284926 1.1004956 1.1005951 1.1036696 1.1063650 :EIG00096: 1.1250656 1.1344544 1.1546864 1.1555181 1.1573129 :EIG00101: 1.1607400 1.1630454 1.1630742 1.1753437 1.1787819 :EIG00106: 1.1817346 1.1898088 1.2091554 1.2094102 1.2387912 :EIG00111: 1.2616060 1.2736400 1.3139715 1.3786161 1.3786304 :EIG00116: 1.4460753 1.4475694 1.4832882 1.5015661 1.5070953 :EIG00121: 1.5108177 1.5318116 1.5435218 1.5619799 1.5622761 :EIG00126: 1.5643088 1.6015446 1.6151505 1.6351095 1.6407964 :EIG00131: 1.7249561 1.7321388 1.7617243 1.7972649 1.8703534 :EIG00136: 1.8813291 1.9248624 1.9367102 1.9383675 1.9992331 :EIG00141: 1.9993824 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400179 0.432594 2.00000000 :BAN00062: 62 0.414404 0.435749 2.00000000 :BAN00063: 63 0.416662 0.449372 2.00000000 :BAN00064: 64 0.417759 0.454587 2.00000000 :BAN00065: 65 0.425769 0.469880 2.00000000 :BAN00066: 66 0.427244 0.472544 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420592 :BAN00069: 69 0.478520 0.570633 0.06398606 :BAN00070: 70 0.483967 0.575466 0.00180803 :BAN00071: 71 0.508659 0.599527 0.00000000 :BAN00072: 72 0.514586 0.605736 0.00000000 :BAN00073: 73 0.535934 0.632667 0.00000000 :BAN00074: 74 0.545997 0.634986 0.00000000 :BAN00075: 75 0.585673 0.694860 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3580 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07635 0.49762 0.57873 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4409 1.2831 1.5105 1.3951 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9969 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37217 -0.90236 1.27453 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808579 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19472 2.69893 0.43335 -0.23863 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81176 -0.82088 4.40409 4.40767 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874423560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138168107 Ry :2S 001: 2S -59.078151272 Ry :2PP001: 2P* -50.879434517 Ry :2P 001: 2P -49.964292524 Ry :3S 001: 3S -5.842294117 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138089030 Ry :2S 002: 2S -59.078064184 Ry :2PP002: 2P* -50.879346611 Ry :2P 002: 2P -49.964204729 Ry :3S 002: 3S -5.842314349 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.040 389.040 -0.139 0.000 :1S 003: 1S -858.597182413 Ry :2S 003: 2S -108.076650286 Ry :2PP003: 2P* -96.557165671 Ry :2P 003: 2P -93.875396353 Ry :3S 003: 3S -12.950521890 Ry :3PP003: 3P* -9.080105607 Ry :3P 003: 3P -8.710106901 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445945781 Ry :2S 004: 2S -430.952128503 Ry :2PP004: 2P* -406.070073550 Ry :2P 004: 2P -378.048843471 Ry :3S 004: 3S -90.136951783 Ry :3PP004: 3P* -79.674511129 Ry :3P 004: 3P -74.261043701 Ry :3DD004: 3D* -55.837914113 Ry :3D 004: 3D -54.682617438 Ry :4S 004: 4S -16.849282209 Ry :4PP004: 4P* -13.045775191 Ry :4P 004: 4P -11.908286318 Ry :4DD004: 4D* -5.686975956 Ry :4D 004: 4D -5.493874830 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097969 0.000000 14798.381198 14804.479167 :RTO002: 2 6.099089 0.000000 14798.379035 14804.478125 :RTO003: 3 40.491084 0.000000 34820.815400 34861.306484 :RTO004: 4 272.512262 0.000000 320142.203264 320414.715526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084301 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94004 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4528859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509726 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085107 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544779 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000758 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000596 :DIS : CHARGE DISTANCE ( 0.0052674 for atom 1 spin 1) 0.0017194 :BIG check (qbig,qrms,qtot) 0.176D-02 0.194D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67959 DISTAN 0.750D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.263D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Bounds 0.998D-01 0.200D+00 0.355D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.183 RED 1.002 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.998D-01 0.282D-02 :DIRP : |BROYD|= 0.436D-04 |PRATT|= 0.192D-02 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.746D-04 |PRATT|= 0.681D-02 ANGLE= 86.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4529089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085091 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95701259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.357 -65.356 -0.303 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.303 0.000 -65.356 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.303000000 0.000000000 -65.356000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51465E+00 :EFG001: EFG = 0.89475 *10**21 V / m**2 V20 TOT/SRF= 0.77488 -0.02766 V22 TOT/SRF= -0.26479 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71217 0.00000 0.00000 -0.71217 0.00000 0.00000 0.00000 -0.18258 0.00000 0.00000 -0.18258 0.00000 0.00000 0.00000 0.89475 0.00000 0.00000 0.89475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59188 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94135 *10**21 V / m**2 V20 TOT/SRF= 0.81523 -0.02754 V22 TOT/SRF= -0.32107 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79174 0.00000 0.00000 -0.79174 0.00000 0.00000 0.00000 -0.14961 0.00000 0.00000 -0.14961 0.00000 0.00000 0.00000 0.94135 0.00000 0.00000 0.94135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68214 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41137 *10**21 V / m**2 V20 TOT/SRF= -0.20224 0.00132 V22 TOT/SRF= -0.29446 -0.00613 V22M TOT/SRF= 0.00929 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17770 0.00929 0.00000 -0.17785 0.00000 0.00000 0.00929 0.41122 0.00000 0.00000 0.41137 0.00000 0.00000 0.00000 -0.23352 0.00000 0.00000 -0.23352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0158 0.0000 -0.0158 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13535 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17505E+00 :EFG004: EFG = -8.86740 *10**21 V / m**2 V20 TOT/SRF= 3.84218 0.02144 V22 TOT/SRF= -6.64911 -0.03694 V22M TOT/SRF= -0.00496 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86740 -0.00496 0.00000 -8.86740 0.00000 0.00000 -0.00496 4.43082 0.00000 0.00000 4.43083 0.00000 0.00000 0.00000 4.43657 0.00000 0.00000 4.43657 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.383 -454.383 -0.137 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753388E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448549E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448549E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187048E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187048E-04 :DEN : DENSITY INTEGRALS = -24452.69116520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13783 -0.35888 -0.77894 v5,v5c,v5x -1.13783 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840125 -3.3833768 -3.3824007 -3.3817693 -3.3782339 :EIG00006: -3.3777416 -3.3766122 -3.3761300 -3.3730486 -3.3724644 :EIG00011: -3.3724317 -3.3718951 -2.0351603 -2.0350876 -2.0349688 :EIG00016: -2.0349434 -2.0349369 -2.0348590 -2.0348064 -2.0347935 :EIG00021: -2.0347928 -2.0347872 -2.0345595 -2.0345569 -2.0340644 :EIG00026: -2.0340552 -2.0339891 -2.0338527 -2.0338071 -2.0337654 :EIG00031: -2.0336867 -2.0336658 -1.4874301 -1.4778883 -0.4300980 :EIG00036: -0.4295525 -0.4245095 -0.3849808 -0.3793813 -0.3793780 :EIG00041: -0.3401341 -0.2401504 -0.2228202 -0.2029263 0.1562136 :EIG00046: 0.1726199 0.1828237 0.2750690 0.2869748 0.2882179 :EIG00051: 0.2966842 0.3000439 0.3259093 0.3394079 0.3554406 :EIG00056: 0.3556483 0.3710880 0.3718248 0.3841229 0.3886234 :EIG00061: 0.4296689 0.4324751 0.4345061 0.4410433 0.4530768 :EIG00066: 0.4549013 0.4724517 0.4738562 0.4926908 0.4936302 :EIG00071: 0.5146025 0.5363674 0.5459953 0.5894601 0.6948606 :EIG00076: 0.7008948 0.7017701 0.7550157 0.7678147 0.8241020 :EIG00081: 0.8291130 0.8548567 0.8800346 0.9352158 0.9354612 :EIG00086: 0.9381367 0.9415059 0.9527620 0.9736085 0.9815680 :EIG00091: 1.0284923 1.1004949 1.1005944 1.1036693 1.1063650 :EIG00096: 1.1250648 1.1344536 1.1546853 1.1555173 1.1573120 :EIG00101: 1.1607393 1.1630446 1.1630735 1.1753436 1.1787810 :EIG00106: 1.1817335 1.1898079 1.2091555 1.2094103 1.2387906 :EIG00111: 1.2616061 1.2736401 1.3139715 1.3786159 1.3786301 :EIG00116: 1.4460752 1.4475696 1.4832883 1.5015662 1.5070952 :EIG00121: 1.5108180 1.5318115 1.5435217 1.5619796 1.5622758 :EIG00126: 1.5643091 1.6015447 1.6151501 1.6351096 1.6407967 :EIG00131: 1.7249562 1.7321386 1.7617243 1.7972652 1.8703536 :EIG00136: 1.8813293 1.9248623 1.9367103 1.9383677 1.9992332 :EIG00141: 1.9993826 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400179 0.432594 2.00000000 :BAN00062: 62 0.414404 0.435750 2.00000000 :BAN00063: 63 0.416662 0.449372 2.00000000 :BAN00064: 64 0.417759 0.454587 2.00000000 :BAN00065: 65 0.425769 0.469881 2.00000000 :BAN00066: 66 0.427244 0.472544 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437829 0.496263 1.93420723 :BAN00069: 69 0.478520 0.570633 0.06398482 :BAN00070: 70 0.483967 0.575466 0.00180796 :BAN00071: 71 0.508659 0.599527 0.00000000 :BAN00072: 72 0.514586 0.605736 0.00000000 :BAN00073: 73 0.535934 0.632667 0.00000000 :BAN00074: 74 0.545998 0.634987 0.00000000 :BAN00075: 75 0.585673 0.694861 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07632 0.49770 0.57861 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4409 1.2831 1.5105 1.3951 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9969 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37209 -0.90223 1.27432 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808579 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19471 2.69896 0.43336 -0.23864 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81174 -0.82087 4.40407 4.40767 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874412441 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138159594 Ry :2S 001: 2S -59.078146440 Ry :2PP001: 2P* -50.879429166 Ry :2P 001: 2P -49.964287219 Ry :3S 001: 3S -5.842293244 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138086074 Ry :2S 002: 2S -59.078063072 Ry :2PP002: 2P* -50.879345241 Ry :2P 002: 2P -49.964203382 Ry :3S 002: 3S -5.842314877 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.034 389.034 -0.155 0.000 :1S 003: 1S -858.597180839 Ry :2S 003: 2S -108.076649096 Ry :2PP003: 2P* -96.557164405 Ry :2P 003: 2P -93.875395097 Ry :3S 003: 3S -12.950521625 Ry :3PP003: 3P* -9.080105342 Ry :3P 003: 3P -8.710106650 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445947088 Ry :2S 004: 2S -430.952129924 Ry :2PP004: 2P* -406.070074938 Ry :2P 004: 2P -378.048844869 Ry :3S 004: 3S -90.136953513 Ry :3PP004: 3P* -79.674512846 Ry :3P 004: 3P -74.261045428 Ry :3DD004: 3D* -55.837915801 Ry :3D 004: 3D -54.682619130 Ry :4S 004: 4S -16.849283897 Ry :4PP004: 4P* -13.045776858 Ry :4P 004: 4P -11.908287965 Ry :4DD004: 4D* -5.686977532 Ry :4D 004: 4D -5.493876398 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097971 0.000000 14798.381096 14804.479067 :RTO002: 2 6.099089 0.000000 14798.378994 14804.478083 :RTO003: 3 40.491089 0.000000 34820.815372 34861.306461 :RTO004: 4 272.512332 0.000000 320142.203258 320414.715590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715165 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551597 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084303 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94005 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4529089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085091 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031331 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000739 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000600 :DIS : CHARGE DISTANCE ( 0.0052584 for atom 1 spin 1) 0.0017199 :BIG check (qbig,qrms,qtot) 0.175D-02 0.194D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67953 DISTAN 0.749D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.263D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Bounds 0.998D-01 0.200D+00 0.453D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.184 RED 1.000 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.998D-01 0.221D-02 :DIRP : |BROYD|= 0.496D-04 |PRATT|= 0.192D-02 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.681D-02 ANGLE= 75.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4528345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085150 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95701305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.350 -65.349 -0.292 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.292 0.000 -65.349 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.292000000 0.000000000 -65.349000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89472 *10**21 V / m**2 V20 TOT/SRF= 0.77485 -0.02766 V22 TOT/SRF= -0.26483 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71219 0.00000 0.00000 -0.71219 0.00000 0.00000 0.00000 -0.18253 0.00000 0.00000 -0.18253 0.00000 0.00000 0.00000 0.89472 0.00000 0.00000 0.89472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59198 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94103 *10**21 V / m**2 V20 TOT/SRF= 0.81496 -0.02754 V22 TOT/SRF= -0.32103 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79155 0.00000 0.00000 -0.79155 0.00000 0.00000 0.00000 -0.14948 0.00000 0.00000 -0.14948 0.00000 0.00000 0.00000 0.94103 0.00000 0.00000 0.94103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68230 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29548E+00 :EFG003: EFG = 0.41117 *10**21 V / m**2 V20 TOT/SRF= -0.20212 0.00132 V22 TOT/SRF= -0.29433 -0.00613 V22M TOT/SRF= 0.00919 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17763 0.00919 0.00000 -0.17778 0.00000 0.00000 0.00919 0.41102 0.00000 0.00000 0.41117 0.00000 0.00000 0.00000 -0.23339 0.00000 0.00000 -0.23339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0156 0.0000 -0.0156 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13526 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17504E+00 :EFG004: EFG = -8.86732 *10**21 V / m**2 V20 TOT/SRF= 3.84208 0.02144 V22 TOT/SRF= -6.64909 -0.03694 V22M TOT/SRF= -0.00477 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86731 -0.00477 0.00000 -8.86732 0.00000 0.00000 -0.00477 4.43086 0.00000 0.00000 4.43086 0.00000 0.00000 0.00000 4.43646 0.00000 0.00000 4.43646 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.404 -454.404 -0.161 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753364E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750319E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448524E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187063E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187063E-04 :DEN : DENSITY INTEGRALS = -24452.69080901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840130 -3.3833772 -3.3824010 -3.3817697 -3.3782343 :EIG00006: -3.3777420 -3.3766126 -3.3761304 -3.3730479 -3.3724638 :EIG00011: -3.3724312 -3.3718947 -2.0351613 -2.0350886 -2.0349698 :EIG00016: -2.0349443 -2.0349378 -2.0348599 -2.0348074 -2.0347945 :EIG00021: -2.0347938 -2.0347882 -2.0345605 -2.0345578 -2.0340654 :EIG00026: -2.0340561 -2.0339900 -2.0338537 -2.0338081 -2.0337664 :EIG00031: -2.0336877 -2.0336668 -1.4874299 -1.4778881 -0.4300984 :EIG00036: -0.4295527 -0.4245102 -0.3849812 -0.3793813 -0.3793782 :EIG00041: -0.3401355 -0.2401517 -0.2228215 -0.2029274 0.1562123 :EIG00046: 0.1726186 0.1828225 0.2750680 0.2869743 0.2882174 :EIG00051: 0.2966827 0.3000426 0.3259085 0.3394069 0.3554397 :EIG00056: 0.3556474 0.3710873 0.3718245 0.3841227 0.3886230 :EIG00061: 0.4296686 0.4324736 0.4345061 0.4410425 0.4530769 :EIG00066: 0.4549014 0.4724512 0.4738554 0.4926903 0.4936298 :EIG00071: 0.5146019 0.5363671 0.5459948 0.5894587 0.6948593 :EIG00076: 0.7008940 0.7017692 0.7550142 0.7678135 0.8241008 :EIG00081: 0.8291119 0.8548557 0.8800332 0.9352146 0.9354600 :EIG00086: 0.9381356 0.9415046 0.9527612 0.9736074 0.9815668 :EIG00091: 1.0284915 1.1004949 1.1005944 1.1036687 1.1063639 :EIG00096: 1.1250650 1.1344539 1.1546859 1.1555175 1.1573124 :EIG00101: 1.1607394 1.1630448 1.1630736 1.1753426 1.1787815 :EIG00106: 1.1817342 1.1898084 1.2091542 1.2094090 1.2387905 :EIG00111: 1.2616046 1.2736390 1.3139703 1.3786152 1.3786294 :EIG00116: 1.4460742 1.4475682 1.4832869 1.5015649 1.5070941 :EIG00121: 1.5108164 1.5318105 1.5435207 1.5619789 1.5622750 :EIG00126: 1.5643077 1.6015434 1.6151495 1.6351084 1.6407951 :EIG00131: 1.7249548 1.7321375 1.7617231 1.7972635 1.8703521 :EIG00136: 1.8813277 1.9248612 1.9367088 1.9383661 1.9992318 :EIG00141: 1.9993811 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400179 0.432594 2.00000000 :BAN00062: 62 0.414404 0.435749 2.00000000 :BAN00063: 63 0.416662 0.449372 2.00000000 :BAN00064: 64 0.417759 0.454587 2.00000000 :BAN00065: 65 0.425769 0.469880 2.00000000 :BAN00066: 66 0.427243 0.472544 2.00000000 :BAN00067: 67 0.437202 0.480070 2.00000000 :BAN00068: 68 0.437829 0.496262 1.93420560 :BAN00069: 69 0.478520 0.570632 0.06398616 :BAN00070: 70 0.483966 0.575465 0.00180824 :BAN00071: 71 0.508658 0.599526 0.00000000 :BAN00072: 72 0.514585 0.605736 0.00000000 :BAN00073: 73 0.535933 0.632666 0.00000000 :BAN00074: 74 0.545997 0.634986 0.00000000 :BAN00075: 75 0.585672 0.694859 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07637 0.49753 0.57883 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4409 1.2831 1.5105 1.3951 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9969 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37230 -0.90238 1.27467 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808581 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19473 2.69899 0.43338 -0.23865 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81173 -0.82090 4.40409 4.40764 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874499641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138170862 Ry :2S 001: 2S -59.078151911 Ry :2PP001: 2P* -50.879435444 Ry :2P 001: 2P -49.964293426 Ry :3S 001: 3S -5.842293161 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138093018 Ry :2S 002: 2S -59.078066931 Ry :2PP002: 2P* -50.879349545 Ry :2P 002: 2P -49.964207646 Ry :3S 002: 3S -5.842315143 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.044 389.044 -0.140 0.000 :1S 003: 1S -858.597183498 Ry :2S 003: 2S -108.076651331 Ry :2PP003: 2P* -96.557166732 Ry :2P 003: 2P -93.875397412 Ry :3S 003: 3S -12.950522578 Ry :3PP003: 3P* -9.080106300 Ry :3P 003: 3P -8.710107590 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445947235 Ry :2S 004: 2S -430.952129674 Ry :2PP004: 2P* -406.070074786 Ry :2P 004: 2P -378.048844685 Ry :3S 004: 3S -90.136952358 Ry :3PP004: 3P* -79.674511734 Ry :3P 004: 3P -74.261044277 Ry :3DD004: 3D* -55.837914771 Ry :3D 004: 3D -54.682618085 Ry :4S 004: 4S -16.849282277 Ry :4PP004: 4P* -13.045775252 Ry :4P 004: 4P -11.908286366 Ry :4DD004: 4D* -5.686976000 Ry :4D 004: 4D -5.493874872 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097966 0.000000 14798.381238 14804.479204 :RTO002: 2 6.099087 0.000000 14798.379077 14804.478165 :RTO003: 3 40.491076 0.000000 34820.815408 34861.306483 :RTO004: 4 272.512219 0.000000 320142.203344 320414.715563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576881 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084323 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94005 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4528345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085150 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000778 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000572 :DIS : CHARGE DISTANCE ( 0.0052413 for atom 1 spin 1) 0.0017157 :BIG check (qbig,qrms,qtot) 0.175D-02 0.193D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67952 DISTAN 0.748D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.263D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.309D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Bounds 0.100D+00 0.200D+00 0.734D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.085 RED 0.998 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.136D-02 :DIRP : |BROYD|= 0.968D-04 |PRATT|= 0.186D-02 ANGLE= 162.4 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.679D-02 ANGLE= 110.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4529018 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509702 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085094 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95700838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.361 -65.360 -0.301 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.301 0.000 -65.360 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.301000000 0.000000000 -65.360000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51465E+00 :EFG001: EFG = 0.89494 *10**21 V / m**2 V20 TOT/SRF= 0.77504 -0.02766 V22 TOT/SRF= -0.26480 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71227 0.00000 0.00000 -0.71227 0.00000 0.00000 0.00000 -0.18267 0.00000 0.00000 -0.18267 0.00000 0.00000 0.00000 0.89494 0.00000 0.00000 0.89494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59177 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94118 *10**21 V / m**2 V20 TOT/SRF= 0.81509 -0.02754 V22 TOT/SRF= -0.32104 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79163 0.00000 0.00000 -0.79163 0.00000 0.00000 0.00000 -0.14955 0.00000 0.00000 -0.14955 0.00000 0.00000 0.00000 0.94118 0.00000 0.00000 0.94118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68220 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41117 *10**21 V / m**2 V20 TOT/SRF= -0.20221 0.00132 V22 TOT/SRF= -0.29428 -0.00613 V22M TOT/SRF= 0.00919 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17753 0.00919 0.00000 -0.17768 0.00000 0.00000 0.00919 0.41103 0.00000 0.00000 0.41117 0.00000 0.00000 0.00000 -0.23350 0.00000 0.00000 -0.23350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0156 0.0000 -0.0156 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13576 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17505E+00 :EFG004: EFG = -8.86725 *10**21 V / m**2 V20 TOT/SRF= 3.84209 0.02144 V22 TOT/SRF= -6.64902 -0.03694 V22M TOT/SRF= -0.00491 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86725 -0.00491 0.00000 -8.86725 0.00000 0.00000 -0.00491 4.43079 0.00000 0.00000 4.43079 0.00000 0.00000 0.00000 4.43646 0.00000 0.00000 4.43646 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.404 -454.404 -0.167 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448553E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448553E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187180E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187180E-04 :DEN : DENSITY INTEGRALS = -24452.69135155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35889 -0.35889 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13783 -0.35889 -0.77894 v5,v5c,v5x -1.13783 -0.35889 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840125 -3.3833767 -3.3824006 -3.3817693 -3.3782339 :EIG00006: -3.3777415 -3.3766121 -3.3761299 -3.3730481 -3.3724639 :EIG00011: -3.3724314 -3.3718948 -2.0351593 -2.0350866 -2.0349678 :EIG00016: -2.0349424 -2.0349358 -2.0348579 -2.0348054 -2.0347925 :EIG00021: -2.0347918 -2.0347863 -2.0345585 -2.0345558 -2.0340634 :EIG00026: -2.0340541 -2.0339880 -2.0338517 -2.0338061 -2.0337645 :EIG00031: -2.0336857 -2.0336648 -1.4874281 -1.4778863 -0.4300964 :EIG00036: -0.4295507 -0.4245081 -0.3849793 -0.3793794 -0.3793763 :EIG00041: -0.3401333 -0.2401495 -0.2228194 -0.2029253 0.1562142 :EIG00046: 0.1726207 0.1828243 0.2750695 0.2869754 0.2882185 :EIG00051: 0.2966850 0.3000446 0.3259094 0.3394086 0.3554413 :EIG00056: 0.3556490 0.3710884 0.3718252 0.3841234 0.3886238 :EIG00061: 0.4296695 0.4324758 0.4345066 0.4410436 0.4530773 :EIG00066: 0.4549017 0.4724519 0.4738567 0.4926913 0.4936307 :EIG00071: 0.5146025 0.5363677 0.5459955 0.5894612 0.6948614 :EIG00076: 0.7008956 0.7017709 0.7550165 0.7678153 0.8241029 :EIG00081: 0.8291139 0.8548574 0.8800349 0.9352168 0.9354621 :EIG00086: 0.9381378 0.9415069 0.9527634 0.9736095 0.9815687 :EIG00091: 1.0284939 1.1004970 1.1005964 1.1036708 1.1063659 :EIG00096: 1.1250669 1.1344559 1.1546879 1.1555193 1.1573143 :EIG00101: 1.1607414 1.1630467 1.1630755 1.1753447 1.1787834 :EIG00106: 1.1817361 1.1898104 1.2091563 1.2094111 1.2387926 :EIG00111: 1.2616070 1.2736411 1.3139726 1.3786173 1.3786315 :EIG00116: 1.4460765 1.4475703 1.4832891 1.5015670 1.5070964 :EIG00121: 1.5108186 1.5318126 1.5435229 1.5619811 1.5622773 :EIG00126: 1.5643096 1.6015455 1.6151518 1.6351104 1.6407971 :EIG00131: 1.7249571 1.7321399 1.7617252 1.7972657 1.8703543 :EIG00136: 1.8813299 1.9248636 1.9367112 1.9383684 1.9992340 :EIG00141: 1.9993833 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387501 0.417911 2.00000000 :BAN00061: 61 0.400180 0.432594 2.00000000 :BAN00062: 62 0.414404 0.435750 2.00000000 :BAN00063: 63 0.416662 0.449372 2.00000000 :BAN00064: 64 0.417760 0.454587 2.00000000 :BAN00065: 65 0.425770 0.469881 2.00000000 :BAN00066: 66 0.427244 0.472544 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420577 :BAN00069: 69 0.478521 0.570634 0.06398621 :BAN00070: 70 0.483967 0.575467 0.00180802 :BAN00071: 71 0.508659 0.599528 0.00000000 :BAN00072: 72 0.514586 0.605737 0.00000000 :BAN00073: 73 0.535934 0.632668 0.00000000 :BAN00074: 74 0.545998 0.634987 0.00000000 :BAN00075: 75 0.585673 0.694861 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07627 0.49770 0.57857 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923976 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4410 1.2831 1.5105 1.3951 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9969 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37220 -0.90227 1.27447 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808577 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19471 2.69901 0.43337 -0.23865 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81175 -0.82091 4.40410 4.40765 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874309011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138170230 Ry :2S 001: 2S -59.078151401 Ry :2PP001: 2P* -50.879434906 Ry :2P 001: 2P -49.964292890 Ry :3S 001: 3S -5.842292988 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138092788 Ry :2S 002: 2S -59.078066632 Ry :2PP002: 2P* -50.879349244 Ry :2P 002: 2P -49.964207346 Ry :3S 002: 3S -5.842314919 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.045 389.045 -0.137 0.000 :1S 003: 1S -858.597181196 Ry :2S 003: 2S -108.076649012 Ry :2PP003: 2P* -96.557164407 Ry :2P 003: 2P -93.875395088 Ry :3S 003: 3S -12.950520605 Ry :3PP003: 3P* -9.080104327 Ry :3P 003: 3P -8.710105624 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445944876 Ry :2S 004: 2S -430.952127482 Ry :2PP004: 2P* -406.070072561 Ry :2P 004: 2P -378.048842471 Ry :3S 004: 3S -90.136950451 Ry :3PP004: 3P* -79.674509812 Ry :3P 004: 3P -74.261042370 Ry :3DD004: 3D* -55.837912825 Ry :3D 004: 3D -54.682616144 Ry :4S 004: 4S -16.849280668 Ry :4PP004: 4P* -13.045773650 Ry :4P 004: 4P -11.908284774 Ry :4DD004: 4D* -5.686974421 Ry :4D 004: 4D -5.493873296 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097971 0.000000 14798.381236 14804.479206 :RTO002: 2 6.099092 0.000000 14798.379081 14804.478173 :RTO003: 3 40.491079 0.000000 34820.815399 34861.306478 :RTO004: 4 272.512230 0.000000 320142.203298 320414.715528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084287 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94005 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4529018 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509702 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085094 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000756 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000612 :DIS : CHARGE DISTANCE ( 0.0052559 for atom 1 spin 1) 0.0017214 :BIG check (qbig,qrms,qtot) 0.175D-02 0.194D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67965 DISTAN 0.753D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.263D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Bounds 0.997D-01 0.200D+00 0.100D+03 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.205 RED 1.003 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.997D-01 0.518D-03 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.194D-02 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.681D-02 ANGLE= 63.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4528454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085156 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95701482 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.360 -65.359 -0.304 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.304 0.000 -65.359 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.304000000 0.000000000 -65.359000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89539 *10**21 V / m**2 V20 TOT/SRF= 0.77543 -0.02766 V22 TOT/SRF= -0.26485 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71254 0.00000 0.00000 -0.71254 0.00000 0.00000 0.00000 -0.18285 0.00000 0.00000 -0.18285 0.00000 0.00000 0.00000 0.89539 0.00000 0.00000 0.89539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59158 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94113 *10**21 V / m**2 V20 TOT/SRF= 0.81504 -0.02754 V22 TOT/SRF= -0.32081 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79137 0.00000 0.00000 -0.79137 0.00000 0.00000 0.00000 -0.14976 0.00000 0.00000 -0.14976 0.00000 0.00000 0.00000 0.94113 0.00000 0.00000 0.94113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68175 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41123 *10**21 V / m**2 V20 TOT/SRF= -0.20216 0.00132 V22 TOT/SRF= -0.29437 -0.00613 V22M TOT/SRF= 0.00916 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17765 0.00916 0.00000 -0.17779 0.00000 0.00000 0.00916 0.41109 0.00000 0.00000 0.41123 0.00000 0.00000 0.00000 -0.23344 0.00000 0.00000 -0.23344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0156 0.0000 -0.0156 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13531 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17504E+00 :EFG004: EFG = -8.86720 *10**21 V / m**2 V20 TOT/SRF= 3.84210 0.02144 V22 TOT/SRF= -6.64896 -0.03694 V22M TOT/SRF= -0.00495 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86719 -0.00495 0.00000 -8.86720 0.00000 0.00000 -0.00495 4.43072 0.00000 0.00000 4.43073 0.00000 0.00000 0.00000 4.43647 0.00000 0.00000 4.43647 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.418 -454.418 -0.176 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187152E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187152E-04 :DEN : DENSITY INTEGRALS = -24452.69151316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840115 -3.3833756 -3.3823999 -3.3817686 -3.3782328 :EIG00006: -3.3777404 -3.3766115 -3.3761293 -3.3730478 -3.3724636 :EIG00011: -3.3724313 -3.3718947 -2.0351583 -2.0350856 -2.0349668 :EIG00016: -2.0349413 -2.0349348 -2.0348570 -2.0348044 -2.0347915 :EIG00021: -2.0347908 -2.0347852 -2.0345575 -2.0345549 -2.0340624 :EIG00026: -2.0340531 -2.0339870 -2.0338507 -2.0338052 -2.0337634 :EIG00031: -2.0336847 -2.0336638 -1.4874295 -1.4778877 -0.4300980 :EIG00036: -0.4295522 -0.4245098 -0.3849811 -0.3793809 -0.3793779 :EIG00041: -0.3401343 -0.2401503 -0.2228201 -0.2029262 0.1562132 :EIG00046: 0.1726196 0.1828234 0.2750691 0.2869752 0.2882180 :EIG00051: 0.2966838 0.3000435 0.3259098 0.3394081 0.3554406 :EIG00056: 0.3556483 0.3710877 0.3718252 0.3841232 0.3886236 :EIG00061: 0.4296691 0.4324748 0.4345065 0.4410437 0.4530776 :EIG00066: 0.4549018 0.4724526 0.4738565 0.4926910 0.4936303 :EIG00071: 0.5146033 0.5363679 0.5459960 0.5894592 0.6948605 :EIG00076: 0.7008951 0.7017701 0.7550149 0.7678140 0.8241013 :EIG00081: 0.8291125 0.8548562 0.8800340 0.9352152 0.9354604 :EIG00086: 0.9381363 0.9415054 0.9527616 0.9736079 0.9815675 :EIG00091: 1.0284921 1.1004957 1.1005951 1.1036690 1.1063643 :EIG00096: 1.1250657 1.1344546 1.1546867 1.1555182 1.1573131 :EIG00101: 1.1607401 1.1630455 1.1630743 1.1753430 1.1787821 :EIG00106: 1.1817349 1.1898092 1.2091552 1.2094098 1.2387914 :EIG00111: 1.2616055 1.2736400 1.3139711 1.3786160 1.3786302 :EIG00116: 1.4460752 1.4475690 1.4832877 1.5015657 1.5070948 :EIG00121: 1.5108173 1.5318113 1.5435215 1.5619797 1.5622758 :EIG00126: 1.5643086 1.6015442 1.6151503 1.6351093 1.6407959 :EIG00131: 1.7249554 1.7321383 1.7617237 1.7972642 1.8703525 :EIG00136: 1.8813282 1.9248623 1.9367096 1.9383668 1.9992323 :EIG00141: 1.9993816 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400180 0.432594 2.00000000 :BAN00062: 62 0.414404 0.435750 2.00000000 :BAN00063: 63 0.416663 0.449372 2.00000000 :BAN00064: 64 0.417760 0.454588 2.00000000 :BAN00065: 65 0.425770 0.469882 2.00000000 :BAN00066: 66 0.427244 0.472545 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420666 :BAN00069: 69 0.478521 0.570633 0.06398493 :BAN00070: 70 0.483967 0.575466 0.00180840 :BAN00071: 71 0.508659 0.599527 0.00000000 :BAN00072: 72 0.514587 0.605736 0.00000000 :BAN00073: 73 0.535935 0.632667 0.00000000 :BAN00074: 74 0.545998 0.634987 0.00000000 :BAN00075: 75 0.585673 0.694861 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07595 0.49785 0.57809 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4409 1.2831 1.5105 1.3951 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9969 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37244 -0.90207 1.27451 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808578 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19471 2.69903 0.43338 -0.23867 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81172 -0.82092 4.40411 4.40761 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874301668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138169714 Ry :2S 001: 2S -59.078150199 Ry :2PP001: 2P* -50.879433785 Ry :2P 001: 2P -49.964291763 Ry :3S 001: 3S -5.842291960 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138093586 Ry :2S 002: 2S -59.078066745 Ry :2PP002: 2P* -50.879349451 Ry :2P 002: 2P -49.964207544 Ry :3S 002: 3S -5.842314508 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.054 389.054 -0.131 0.000 :1S 003: 1S -858.597179152 Ry :2S 003: 2S -108.076647307 Ry :2PP003: 2P* -96.557162648 Ry :2P 003: 2P -93.875393335 Ry :3S 003: 3S -12.950519474 Ry :3PP003: 3P* -9.080103213 Ry :3P 003: 3P -8.710104524 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445943681 Ry :2S 004: 2S -430.952126468 Ry :2PP004: 2P* -406.070071504 Ry :2P 004: 2P -378.048841428 Ry :3S 004: 3S -90.136949891 Ry :3PP004: 3P* -79.674509228 Ry :3P 004: 3P -74.261041812 Ry :3DD004: 3D* -55.837912197 Ry :3D 004: 3D -54.682615525 Ry :4S 004: 4S -16.849280831 Ry :4PP004: 4P* -13.045773847 Ry :4P 004: 4P -11.908285017 Ry :4DD004: 4D* -5.686974767 Ry :4D 004: 4D -5.493873657 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097970 0.000000 14798.381233 14804.479202 :RTO002: 2 6.099090 0.000000 14798.379091 14804.478181 :RTO003: 3 40.491044 0.000000 34820.815376 34861.306420 :RTO004: 4 272.512203 0.000000 320142.203200 320414.715403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576839 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084294 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94005 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4528454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085156 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544812 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031288 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000799 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000606 :DIS : CHARGE DISTANCE ( 0.0052365 for atom 1 spin 1) 0.0017172 :BIG check (qbig,qrms,qtot) 0.175D-02 0.193D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67949 DISTAN 0.748D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.262D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.281 RED 0.997 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.768D-03 :DIRP : |BROYD|= 0.167D-04 |PRATT|= 0.198D-02 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.208D-04 |PRATT|= 0.683D-02 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4528371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509768 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085165 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95700893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.365 -65.364 -0.307 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.307 0.000 -65.364 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.307000000 0.000000000 -65.364000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89545 *10**21 V / m**2 V20 TOT/SRF= 0.77548 -0.02766 V22 TOT/SRF= -0.26486 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71259 0.00000 0.00000 -0.71259 0.00000 0.00000 0.00000 -0.18286 0.00000 0.00000 -0.18286 0.00000 0.00000 0.00000 0.89545 0.00000 0.00000 0.89545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59158 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94109 *10**21 V / m**2 V20 TOT/SRF= 0.81501 -0.02754 V22 TOT/SRF= -0.32077 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79132 0.00000 0.00000 -0.79132 0.00000 0.00000 0.00000 -0.14977 0.00000 0.00000 -0.14977 0.00000 0.00000 0.00000 0.94109 0.00000 0.00000 0.94109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68170 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29549E+00 :EFG003: EFG = 0.41123 *10**21 V / m**2 V20 TOT/SRF= -0.20215 0.00132 V22 TOT/SRF= -0.29438 -0.00613 V22M TOT/SRF= 0.00915 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17767 0.00915 0.00000 -0.17781 0.00000 0.00000 0.00915 0.41108 0.00000 0.00000 0.41123 0.00000 0.00000 0.00000 -0.23342 0.00000 0.00000 -0.23342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0155 0.0000 -0.0155 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13523 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17504E+00 :EFG004: EFG = -8.86721 *10**21 V / m**2 V20 TOT/SRF= 3.84210 0.02144 V22 TOT/SRF= -6.64897 -0.03694 V22M TOT/SRF= -0.00494 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86721 -0.00494 0.00000 -8.86721 0.00000 0.00000 -0.00494 4.43073 0.00000 0.00000 4.43073 0.00000 0.00000 0.00000 4.43648 0.00000 0.00000 4.43648 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.420 -454.420 -0.182 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448529E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187139E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187139E-04 :DEN : DENSITY INTEGRALS = -24452.69150227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41521 -0.60497 -0.81024 v5,v5c,v5x -1.41521 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840114 -3.3833756 -3.3823999 -3.3817685 -3.3782328 :EIG00006: -3.3777403 -3.3766115 -3.3761293 -3.3730478 -3.3724636 :EIG00011: -3.3724314 -3.3718948 -2.0351584 -2.0350857 -2.0349669 :EIG00016: -2.0349415 -2.0349349 -2.0348571 -2.0348045 -2.0347916 :EIG00021: -2.0347909 -2.0347854 -2.0345577 -2.0345550 -2.0340625 :EIG00026: -2.0340533 -2.0339872 -2.0338508 -2.0338053 -2.0337636 :EIG00031: -2.0336849 -2.0336639 -1.4874297 -1.4778879 -0.4300983 :EIG00036: -0.4295525 -0.4245101 -0.3849814 -0.3793811 -0.3793781 :EIG00041: -0.3401345 -0.2401505 -0.2228203 -0.2029264 0.1562130 :EIG00046: 0.1726194 0.1828232 0.2750690 0.2869751 0.2882179 :EIG00051: 0.2966836 0.3000433 0.3259098 0.3394080 0.3554405 :EIG00056: 0.3556481 0.3710876 0.3718252 0.3841231 0.3886236 :EIG00061: 0.4296689 0.4324746 0.4345064 0.4410436 0.4530776 :EIG00066: 0.4549017 0.4724526 0.4738564 0.4926909 0.4936302 :EIG00071: 0.5146033 0.5363678 0.5459960 0.5894588 0.6948604 :EIG00076: 0.7008949 0.7017700 0.7550147 0.7678137 0.8241010 :EIG00081: 0.8291122 0.8548560 0.8800339 0.9352149 0.9354601 :EIG00086: 0.9381360 0.9415051 0.9527613 0.9736076 0.9815673 :EIG00091: 1.0284919 1.1004955 1.1005949 1.1036687 1.1063640 :EIG00096: 1.1250655 1.1344544 1.1546866 1.1555180 1.1573129 :EIG00101: 1.1607399 1.1630453 1.1630741 1.1753427 1.1787819 :EIG00106: 1.1817348 1.1898090 1.2091550 1.2094096 1.2387912 :EIG00111: 1.2616052 1.2736398 1.3139708 1.3786159 1.3786300 :EIG00116: 1.4460750 1.4475687 1.4832875 1.5015654 1.5070946 :EIG00121: 1.5108171 1.5318111 1.5435213 1.5619795 1.5622756 :EIG00126: 1.5643084 1.6015440 1.6151501 1.6351091 1.6407957 :EIG00131: 1.7249551 1.7321380 1.7617234 1.7972640 1.8703522 :EIG00136: 1.8813280 1.9248621 1.9367094 1.9383665 1.9992321 :EIG00141: 1.9993813 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387500 0.417910 2.00000000 :BAN00061: 61 0.400180 0.432594 2.00000000 :BAN00062: 62 0.414404 0.435750 2.00000000 :BAN00063: 63 0.416663 0.449372 2.00000000 :BAN00064: 64 0.417760 0.454588 2.00000000 :BAN00065: 65 0.425770 0.469882 2.00000000 :BAN00066: 66 0.427244 0.472545 2.00000000 :BAN00067: 67 0.437202 0.480071 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420673 :BAN00069: 69 0.478520 0.570633 0.06398481 :BAN00070: 70 0.483967 0.575466 0.00180845 :BAN00071: 71 0.508659 0.599527 0.00000000 :BAN00072: 72 0.514587 0.605736 0.00000000 :BAN00073: 73 0.535935 0.632667 0.00000000 :BAN00074: 74 0.545998 0.634987 0.00000000 :BAN00075: 75 0.585673 0.694860 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07589 0.49787 0.57802 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4409 1.2831 1.5105 1.3951 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9969 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37248 -0.90205 1.27453 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808578 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19471 2.69903 0.43339 -0.23867 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81173 -0.82092 4.40412 4.40761 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874316728 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138170046 Ry :2S 001: 2S -59.078150335 Ry :2PP001: 2P* -50.879433947 Ry :2P 001: 2P -49.964291923 Ry :3S 001: 3S -5.842291958 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138093763 Ry :2S 002: 2S -59.078066757 Ry :2PP002: 2P* -50.879349486 Ry :2P 002: 2P -49.964207577 Ry :3S 002: 3S -5.842314468 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.056 389.056 -0.127 0.000 :1S 003: 1S -858.597179449 Ry :2S 003: 2S -108.076647564 Ry :2PP003: 2P* -96.557162913 Ry :2P 003: 2P -93.875393600 Ry :3S 003: 3S -12.950519596 Ry :3PP003: 3P* -9.080103334 Ry :3P 003: 3P -8.710104644 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445943136 Ry :2S 004: 2S -430.952125986 Ry :2PP004: 2P* -406.070071008 Ry :2P 004: 2P -378.048840937 Ry :3S 004: 3S -90.136949558 Ry :3PP004: 3P* -79.674508887 Ry :3P 004: 3P -74.261041480 Ry :3DD004: 3D* -55.837911842 Ry :3D 004: 3D -54.682615173 Ry :4S 004: 4S -16.849280737 Ry :4PP004: 4P* -13.045773765 Ry :4P 004: 4P -11.908284949 Ry :4DD004: 4D* -5.686974729 Ry :4D 004: 4D -5.493873624 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097969 0.000000 14798.381237 14804.479205 :RTO002: 2 6.099090 0.000000 14798.379093 14804.478183 :RTO003: 3 40.491041 0.000000 34820.815380 34861.306421 :RTO004: 4 272.512195 0.000000 320142.203168 320414.715363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3715618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551586 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084295 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94005 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4528371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509768 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085165 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031266 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000805 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000606 :DIS : CHARGE DISTANCE ( 0.0052350 for atom 1 spin 1) 0.0017166 :BIG check (qbig,qrms,qtot) 0.174D-02 0.193D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67946 DISTAN 0.747D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.262D-01 % :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.339D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Bounds 0.100D+00 0.200D+00 0.574D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.389 RED 1.000 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.174D-02 :DIRP : |BROYD|= 0.848D-04 |PRATT|= 0.204D-02 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.685D-02 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4527830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509831 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085215 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95700816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.365 -65.364 -0.309 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.309 0.000 -65.364 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.309000000 0.000000000 -65.364000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 0.89566 *10**21 V / m**2 V20 TOT/SRF= 0.77566 -0.02766 V22 TOT/SRF= -0.26490 -0.00106 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71273 0.00000 0.00000 -0.71273 0.00000 0.00000 0.00000 -0.18293 0.00000 0.00000 -0.18293 0.00000 0.00000 0.00000 0.89566 0.00000 0.00000 0.89566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59152 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51446E+00 :EFG002: EFG = 0.94113 *10**21 V / m**2 V20 TOT/SRF= 0.81504 -0.02754 V22 TOT/SRF= -0.32061 -0.00150 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79118 0.00000 0.00000 -0.79118 0.00000 0.00000 0.00000 -0.14995 0.00000 0.00000 -0.14995 0.00000 0.00000 0.00000 0.94113 0.00000 0.00000 0.94113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.68134 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29548E+00 :EFG003: EFG = 0.41129 *10**21 V / m**2 V20 TOT/SRF= -0.20212 0.00132 V22 TOT/SRF= -0.29446 -0.00613 V22M TOT/SRF= 0.00914 0.00018 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17776 0.00914 0.00000 -0.17791 0.00000 0.00000 0.00914 0.41115 0.00000 0.00000 0.41129 0.00000 0.00000 0.00000 -0.23339 0.00000 0.00000 -0.23339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0155 0.0000 -0.0155 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.9 :ETA003: ASYMM. ETA = 0.13490 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17504E+00 :EFG004: EFG = -8.86710 *10**21 V / m**2 V20 TOT/SRF= 3.84207 0.02144 V22 TOT/SRF= -6.64888 -0.03694 V22M TOT/SRF= -0.00497 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86710 -0.00497 0.00000 -8.86710 0.00000 0.00000 -0.00497 4.43066 0.00000 0.00000 4.43066 0.00000 0.00000 0.00000 4.43644 0.00000 0.00000 4.43644 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.417 -454.417 -0.173 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2753412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750300E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448512E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448512E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187127E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2187127E-04 :DEN : DENSITY INTEGRALS = -24452.69149705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35888 -0.35888 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60497 -0.60497 :VZERO:v0,v0c,v0x -1.13782 -0.35888 -0.77894 v5,v5c,v5x -1.13782 -0.35888 -0.77894 :VZERY:v0,v0c,v0x -1.41520 -0.60497 -0.81024 v5,v5c,v5x -1.41520 -0.60497 -0.81024 :VZERX:v0,v0c,v0x -0.46434 0.19286 -0.65720 v5,v5c,v5x -0.46434 0.19286 -0.65720 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3840096 -3.3833738 -3.3823983 -3.3817670 -3.3782310 :EIG00006: -3.3777385 -3.3766100 -3.3761278 -3.3730464 -3.3724622 :EIG00011: -3.3724299 -3.3718934 -2.0351581 -2.0350855 -2.0349666 :EIG00016: -2.0349412 -2.0349347 -2.0348569 -2.0348043 -2.0347914 :EIG00021: -2.0347907 -2.0347851 -2.0345574 -2.0345548 -2.0340623 :EIG00026: -2.0340530 -2.0339869 -2.0338506 -2.0338050 -2.0337633 :EIG00031: -2.0336846 -2.0336637 -1.4874311 -1.4778893 -0.4300999 :EIG00036: -0.4295540 -0.4245116 -0.3849829 -0.3793826 -0.3793797 :EIG00041: -0.3401355 -0.2401515 -0.2228212 -0.2029273 0.1562123 :EIG00046: 0.1726184 0.1828226 0.2750690 0.2869753 0.2882180 :EIG00051: 0.2966823 0.3000424 0.3259107 0.3394077 0.3554402 :EIG00056: 0.3556478 0.3710877 0.3718259 0.3841237 0.3886241 :EIG00061: 0.4296691 0.4324736 0.4345070 0.4410442 0.4530789 :EIG00066: 0.4549028 0.4724539 0.4738565 0.4926913 0.4936305 :EIG00071: 0.5146048 0.5363687 0.5459971 0.5894569 0.6948595 :EIG00076: 0.7008946 0.7017695 0.7550133 0.7678128 0.8240996 :EIG00081: 0.8291111 0.8548551 0.8800334 0.9352135 0.9354586 :EIG00086: 0.9381345 0.9415037 0.9527595 0.9736062 0.9815665 :EIG00091: 1.0284901 1.1004940 1.1005933 1.1036670 1.1063628 :EIG00096: 1.1250641 1.1344528 1.1546850 1.1555168 1.1573114 :EIG00101: 1.1607385 1.1630439 1.1630727 1.1753412 1.1787804 :EIG00106: 1.1817333 1.1898076 1.2091539 1.2094085 1.2387897 :EIG00111: 1.2616037 1.2736387 1.3139694 1.3786146 1.3786288 :EIG00116: 1.4460737 1.4475676 1.4832861 1.5015643 1.5070931 :EIG00121: 1.5108158 1.5318100 1.5435199 1.5619781 1.5622741 :EIG00126: 1.5643077 1.6015428 1.6151486 1.6351082 1.6407946 :EIG00131: 1.7249536 1.7321366 1.7617221 1.7972627 1.8703507 :EIG00136: 1.8813266 1.9248607 1.9367078 1.9383651 1.9992307 :EIG00141: 1.9993799 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387501 0.417911 2.00000000 :BAN00061: 61 0.400180 0.432595 2.00000000 :BAN00062: 62 0.414404 0.435751 2.00000000 :BAN00063: 63 0.416664 0.449373 2.00000000 :BAN00064: 64 0.417761 0.454589 2.00000000 :BAN00065: 65 0.425770 0.469883 2.00000000 :BAN00066: 66 0.427245 0.472546 2.00000000 :BAN00067: 67 0.437203 0.480072 2.00000000 :BAN00068: 68 0.437830 0.496263 1.93420817 :BAN00069: 69 0.478521 0.570632 0.06398305 :BAN00070: 70 0.483967 0.575465 0.00180878 :BAN00071: 71 0.508659 0.599526 0.00000000 :BAN00072: 72 0.514588 0.605736 0.00000000 :BAN00073: 73 0.535936 0.632667 0.00000000 :BAN00074: 74 0.545999 0.634986 0.00000000 :BAN00075: 75 0.585673 0.694860 0.00000000 Energy to separate low and high energystates: 0.10621 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48460 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4294 5.3579 0.0263 2.1512 2.1552 2.1230 1.1493 1.0686 1.0458 1.1103 0.9840 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2978 6.0620 -3.3392 0.0757 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2532 0.3674 0.2891 5.2822 0.4246 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -1.07645 0.49730 0.57915 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.923960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4255 7.0727 0.0263 2.1547 2.1502 2.1206 1.4409 1.2831 1.5105 1.3951 1.4430 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2978 6.0620 -3.3392 0.0758 -0.2813 0.0062 -0.4988 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2551 0.3635 0.2898 6.9969 0.4004 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.37287 -0.90228 1.27515 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.808582 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584010.0169 0.0103 0.5278 0.5268 0.5294 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2586 0.0175 -0.3859 9.9597 -2.0343 0.0004 -1.5506 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0763 0.2863 1.5665 0.2905 0.0572 0.3935 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19441 2.69919 0.43274 -0.23833 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.056634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2026 0.0239 1.6553 1.6431 1.6431 0.0439 0.0404 0.0466 0.0458 0.0259 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4795 4.7519 -0.3972 0.0053 -0.2751 0.0009 -0.2760 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1897 0.2852 0.1973 0.3431 0.0230 0.3951 QXX QXY QYY QZZ UP TO R :VZZ004: -8.81167 -0.82100 4.40454 4.40713 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.874288968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.138168361 Ry :2S 001: 2S -59.078148053 Ry :2PP001: 2P* -50.879431736 Ry :2P 001: 2P -49.964289705 Ry :3S 001: 3S -5.842289925 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138093089 Ry :2S 002: 2S -59.078065805 Ry :2PP002: 2P* -50.879348572 Ry :2P 002: 2P -49.964206660 Ry :3S 002: 3S -5.842313197 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.054 389.054 -0.132 0.000 :1S 003: 1S -858.597178251 Ry :2S 003: 2S -108.076646696 Ry :2PP003: 2P* -96.557161992 Ry :2P 003: 2P -93.875392685 Ry :3S 003: 3S -12.950519241 Ry :3PP003: 3P* -9.080102991 Ry :3P 003: 3P -8.710104313 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.445945245 Ry :2S 004: 2S -430.952127925 Ry :2PP004: 2P* -406.070072983 Ry :2P 004: 2P -378.048842900 Ry :3S 004: 3S -90.136951179 Ry :3PP004: 3P* -79.674510524 Ry :3P 004: 3P -74.261043101 Ry :3DD004: 3D* -55.837913507 Ry :3D 004: 3D -54.682616832 Ry :4S 004: 4S -16.849281990 Ry :4PP004: 4P* -13.045775008 Ry :4P 004: 4P -11.908286178 Ry :4DD004: 4D* -5.686975941 Ry :4D 004: 4D -5.493874833 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097959 0.000000 14798.381229 14804.479187 :RTO002: 2 6.099077 0.000000 14798.379096 14804.478172 :RTO003: 3 40.491026 0.000000 34820.815359 34861.306385 :RTO004: 4 272.512168 0.000000 320142.203222 320414.715390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3716112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0551490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8084333 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0545410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.94004 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4527830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0509831 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8085215 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0544860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031153 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000813 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000563 :DIS : CHARGE DISTANCE ( 0.0052118 for atom 1 spin 1) 0.0017092 :BIG check (qbig,qrms,qtot) 0.174D-02 0.192D-02 0.171D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.67934 DISTAN 0.744D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.261D-01 % :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Bounds 0.101D+00 0.200D+00 0.380D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.291 RED 0.996 PRED 0.002 NEXT 0.263 :INFO : DMIXM and Projections 0.101D+00 0.263D+00 :DIRP : |BROYD|= 0.213D-01 |PRATT|= 0.198D-02 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.285D-01 |PRATT|= 0.683D-02 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4390490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0525571 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098842 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0554505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95699564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.364 -65.363 -0.305 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.305 0.000 -65.363 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.305000000 0.000000000 -65.363000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51434E+00 :EFG001: EFG = 0.99341 *10**21 V / m**2 V20 TOT/SRF= 0.86032 -0.02734 V22 TOT/SRF= -0.28207 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77878 0.00000 0.00000 -0.77878 0.00000 0.00000 0.00000 -0.21463 0.00000 0.00000 -0.21463 0.00000 0.00000 0.00000 0.99341 0.00000 0.00000 0.99341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.56789 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51425E+00 :EFG002: EFG = 0.94742 *10**21 V / m**2 V20 TOT/SRF= 0.82049 -0.02736 V22 TOT/SRF= -0.26274 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73645 0.00000 0.00000 -0.73645 0.00000 0.00000 0.00000 -0.21097 0.00000 0.00000 -0.21097 0.00000 0.00000 0.00000 0.94742 0.00000 0.00000 0.94742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55464 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29512E+00 :EFG003: EFG = 0.41459 *10**21 V / m**2 V20 TOT/SRF= -0.18682 0.00145 V22 TOT/SRF= -0.30671 -0.00618 V22M TOT/SRF= 0.00361 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19885 0.00361 0.00000 -0.19887 0.00000 0.00000 0.00361 0.41457 0.00000 0.00000 0.41459 0.00000 0.00000 0.00000 -0.21572 0.00000 0.00000 -0.21572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0059 0.0000 -0.0059 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.04065 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17443E+00 :EFG004: EFG = -8.85548 *10**21 V / m**2 V20 TOT/SRF= 3.83612 0.02145 V22 TOT/SRF= -6.64069 -0.03683 V22M TOT/SRF= -0.00258 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85548 -0.00258 0.00000 -8.85548 0.00000 0.00000 -0.00258 4.42591 0.00000 0.00000 4.42591 0.00000 0.00000 0.00000 4.42957 0.00000 0.00000 4.42957 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0002 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.903 -453.901 -1.539 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443752E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3443752E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2180034E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2180034E-04 :DEN : DENSITY INTEGRALS = -24452.70445386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35791 -0.35791 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60452 -0.60452 :VZERO:v0,v0c,v0x -1.13659 -0.35791 -0.77868 v5,v5c,v5x -1.13659 -0.35791 -0.77868 :VZERY:v0,v0c,v0x -1.41452 -0.60452 -0.81000 v5,v5c,v5x -1.41452 -0.60452 -0.81000 :VZERX:v0,v0c,v0x -0.46420 0.19287 -0.65707 v5,v5c,v5x -0.46420 0.19287 -0.65707 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835281 -3.3828846 -3.3820087 -3.3813770 -3.3777478 :EIG00006: -3.3772454 -3.3762165 -3.3757341 -3.3727699 -3.3721841 :EIG00011: -3.3721835 -3.3716481 -2.0350459 -2.0349789 -2.0348544 :EIG00016: -2.0348289 -2.0348224 -2.0347557 -2.0346956 -2.0346915 :EIG00021: -2.0346847 -2.0346785 -2.0344561 -2.0344534 -2.0339600 :EIG00026: -2.0339488 -2.0338796 -2.0337439 -2.0337016 -2.0336548 :EIG00031: -2.0335780 -2.0335595 -1.4878628 -1.4783187 -0.4305802 :EIG00036: -0.4300153 -0.4249719 -0.3854657 -0.3798498 -0.3798315 :EIG00041: -0.3403444 -0.2403574 -0.2230052 -0.2031427 0.1560507 :EIG00046: 0.1723720 0.1826921 0.2751031 0.2870390 0.2882274 :EIG00051: 0.2963813 0.2998162 0.3261968 0.3393736 0.3553707 :EIG00056: 0.3555720 0.3710966 0.3719918 0.3842437 0.3887558 :EIG00061: 0.4296684 0.4322418 0.4346291 0.4412169 0.4533720 :EIG00066: 0.4551238 0.4728309 0.4739165 0.4927689 0.4936779 :EIG00071: 0.5150130 0.5365926 0.5462855 0.5889111 0.6946771 :EIG00076: 0.7008073 0.7016454 0.7546552 0.7675385 0.8236982 :EIG00081: 0.8288008 0.8546195 0.8799225 0.9348270 0.9350465 :EIG00086: 0.9377263 0.9411185 0.9522533 0.9732077 0.9813584 :EIG00091: 1.0279953 1.1000758 1.1001636 1.1031655 1.1060249 :EIG00096: 1.1246745 1.1340181 1.1542655 1.1551740 1.1568789 :EIG00101: 1.1603134 1.1626550 1.1626803 1.1748864 1.1783477 :EIG00106: 1.1813068 1.1893982 1.2088867 1.2091205 1.2384021 :EIG00111: 1.2612160 1.2733724 1.3135837 1.3782955 1.3783047 :EIG00116: 1.4457444 1.4472736 1.4829613 1.5012629 1.5067172 :EIG00121: 1.5105174 1.5315268 1.5431787 1.5616097 1.5618865 :EIG00126: 1.5641419 1.6012508 1.6147527 1.6348959 1.6405668 :EIG00131: 1.7245499 1.7317398 1.7613663 1.7969520 1.8699597 :EIG00136: 1.8809803 1.9245084 1.9363207 1.9379852 1.9988796 :EIG00141: 1.9990158 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387597 0.417961 2.00000000 :BAN00061: 61 0.400323 0.432753 2.00000000 :BAN00062: 62 0.414612 0.435746 2.00000000 :BAN00063: 63 0.416915 0.449593 2.00000000 :BAN00064: 64 0.418045 0.454809 2.00000000 :BAN00065: 65 0.425932 0.470234 2.00000000 :BAN00066: 66 0.427398 0.472920 2.00000000 :BAN00067: 67 0.437343 0.480318 2.00000000 :BAN00068: 68 0.437955 0.496296 1.93468462 :BAN00069: 69 0.478595 0.570456 0.06342860 :BAN00070: 70 0.484000 0.575275 0.00188678 :BAN00071: 71 0.508705 0.599399 0.00000000 :BAN00072: 72 0.514997 0.605588 0.00000000 :BAN00073: 73 0.536213 0.632625 0.00000000 :BAN00074: 74 0.546236 0.634955 0.00000000 :BAN00075: 75 0.585720 0.694677 0.00000000 Energy to separate low and high energystates: 0.10605 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.209830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3504 0.0263 2.1512 2.1552 2.1231 1.1486 1.0668 1.0429 1.1090 0.9830 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0756 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3676 0.2890 5.2747 0.4248 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.99983 0.52173 0.47810 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.921870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0705 0.0263 2.1548 2.1502 2.1206 1.4403 1.2825 1.5103 1.3953 1.4421 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2550 0.3636 0.2897 6.9949 0.4006 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.43319 -0.84620 1.27939 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584810.0170 0.0103 0.5281 0.5270 0.5296 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3864 9.9597 -2.0342 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5673 0.2904 0.0573 0.3937 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19934 2.70137 0.43989 -0.24055 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9417 0.2034 0.0240 1.6554 1.6431 1.6432 0.0440 0.0406 0.0467 0.0459 0.0262 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4799 4.7518 -0.3977 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2852 0.1981 0.3432 0.0231 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80604 -0.82358 4.40811 4.39794 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.867715236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137904345 Ry :2S 001: 2S -59.077673760 Ry :2PP001: 2P* -50.878983335 Ry :2P 001: 2P -49.963839091 Ry :3S 001: 3S -5.841828141 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137971940 Ry :2S 002: 2S -59.077805931 Ry :2PP002: 2P* -50.879107552 Ry :2P 002: 2P -49.963963991 Ry :3S 002: 3S -5.841977290 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.832 388.831 0.907 0.000 :1S 003: 1S -858.596908749 Ry :2S 003: 2S -108.076435175 Ry :2PP003: 2P* -96.556941539 Ry :2P 003: 2P -93.875173386 Ry :3S 003: 3S -12.950389153 Ry :3PP003: 3P* -9.079975735 Ry :3P 003: 3P -8.709979446 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446120285 Ry :2S 004: 2S -430.952307367 Ry :2PP004: 2P* -406.070251062 Ry :2P 004: 2P -378.049021434 Ry :3S 004: 3S -90.137153338 Ry :3PP004: 3P* -79.674711417 Ry :3P 004: 3P -74.261245566 Ry :3DD004: 3D* -55.838111847 Ry :3D 004: 3D -54.682815666 Ry :4S 004: 4S -16.849541640 Ry :4PP004: 4P* -13.046038414 Ry :4P 004: 4P -11.908554091 Ry :4DD004: 4D* -5.687255711 Ry :4D 004: 4D -5.494156306 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.096876 0.000000 14798.381157 14804.478032 :RTO002: 2 6.097656 0.000000 14798.380332 14804.477988 :RTO003: 3 40.484807 0.000000 34820.811761 34861.296568 :RTO004: 4 272.513948 0.000000 320142.196145 320414.710092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3855704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0514547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8091546 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0554954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93970 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4390490 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0525571 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8098842 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0554505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007961 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001810 :DIS : CHARGE DISTANCE ( 0.0007961 for atom 2 spin 1) 0.0005805 :BIG check (qbig,qrms,qtot) 0.265D-03 0.437D-03 0.580D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.64900 DISTAN 0.207D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.711D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Bounds 0.200D+00 0.200D+00 0.117D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.287 RED 0.272 PRED 0.263 NEXT 0.852 :INFO : DMIXM and Projections 0.117D+00 0.852D+00 :DIRP : |BROYD|= 0.286D-02 |PRATT|= 0.643D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.398D-02 |PRATT|= 0.217D-02 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4411848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525013 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523052 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8096340 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0553330 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95484400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.073 -65.070 -0.632 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.632 0.000 -65.070 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.632000000 0.000000000 -65.070000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51436E+00 :EFG001: EFG = 0.97615 *10**21 V / m**2 V20 TOT/SRF= 0.84537 -0.02742 V22 TOT/SRF= -0.28522 -0.00116 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77330 0.00000 0.00000 -0.77330 0.00000 0.00000 0.00000 -0.20286 0.00000 0.00000 -0.20286 0.00000 0.00000 0.00000 0.97615 0.00000 0.00000 0.97615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.58438 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51426E+00 :EFG002: EFG = 0.94433 *10**21 V / m**2 V20 TOT/SRF= 0.81781 -0.02741 V22 TOT/SRF= -0.26384 -0.00119 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73600 0.00000 0.00000 -0.73600 0.00000 0.00000 0.00000 -0.20833 0.00000 0.00000 -0.20833 0.00000 0.00000 0.00000 0.94433 0.00000 0.00000 0.94433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55878 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.41821 *10**21 V / m**2 V20 TOT/SRF= -0.19007 0.00142 V22 TOT/SRF= -0.30843 -0.00617 V22M TOT/SRF= 0.00558 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19869 0.00558 0.00000 -0.19874 0.00000 0.00000 0.00558 0.41816 0.00000 0.00000 0.41821 0.00000 0.00000 0.00000 -0.21947 0.00000 0.00000 -0.21947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0090 0.0000 -0.0090 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.5 :ETA003: ASYMM. ETA = 0.04957 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17455E+00 :EFG004: EFG = -8.85760 *10**21 V / m**2 V20 TOT/SRF= 3.83608 0.02144 V22 TOT/SRF= -6.64283 -0.03685 V22M TOT/SRF= -0.00349 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85760 -0.00349 0.00000 -8.85760 0.00000 0.00000 -0.00349 4.42807 0.00000 0.00000 4.42807 0.00000 0.00000 0.00000 4.42953 0.00000 0.00000 4.42953 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00016 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.241 -454.240 -1.113 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751091E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3444831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3444831E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2179927E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2179927E-04 :DEN : DENSITY INTEGRALS = -24452.69382560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35808 -0.35808 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60459 -0.60459 :VZERO:v0,v0c,v0x -1.13679 -0.35808 -0.77871 v5,v5c,v5x -1.13679 -0.35808 -0.77871 :VZERY:v0,v0c,v0x -1.41462 -0.60459 -0.81003 v5,v5c,v5x -1.41462 -0.60459 -0.81003 :VZERX:v0,v0c,v0x -0.46422 0.19288 -0.65709 v5,v5c,v5x -0.46422 0.19288 -0.65709 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836176 -3.3829709 -3.3820905 -3.3814589 -3.3778382 :EIG00006: -3.3773317 -3.3762974 -3.3758150 -3.3728255 -3.3722403 :EIG00011: -3.3722266 -3.3716906 -2.0351283 -2.0350596 -2.0349368 :EIG00016: -2.0349113 -2.0349049 -2.0348362 -2.0347766 -2.0347716 :EIG00021: -2.0347654 -2.0347591 -2.0345366 -2.0345340 -2.0340410 :EIG00026: -2.0340301 -2.0339615 -2.0338256 -2.0337818 -2.0337359 :EIG00031: -2.0336587 -2.0336398 -1.4877736 -1.4782296 -0.4304843 :EIG00036: -0.4299250 -0.4248872 -0.3853707 -0.3797543 -0.3797423 :EIG00041: -0.3403390 -0.2403538 -0.2230070 -0.2031325 0.1560580 :EIG00046: 0.1723953 0.1826917 0.2750769 0.2870158 0.2882081 :EIG00051: 0.2964145 0.2998344 0.3261344 0.3393580 0.3553629 :EIG00056: 0.3555636 0.3710817 0.3719528 0.3842081 0.3887263 :EIG00061: 0.4296577 0.4322553 0.4345960 0.4411722 0.4533197 :EIG00066: 0.4550757 0.4727506 0.4738899 0.4927473 0.4936571 :EIG00071: 0.5149332 0.5365400 0.5462258 0.5890065 0.6946863 :EIG00076: 0.7008071 0.7016489 0.7546993 0.7675784 0.8237638 :EIG00081: 0.8288483 0.8546470 0.8799231 0.9348898 0.9351135 :EIG00086: 0.9377898 0.9411781 0.9523468 0.9732709 0.9813808 :EIG00091: 1.0280843 1.1001562 1.1002466 1.1032628 1.1060706 :EIG00096: 1.1247492 1.1341031 1.1543500 1.1552384 1.1569674 :EIG00101: 1.1603958 1.1627290 1.1627552 1.1749671 1.1784371 :EIG00106: 1.1813959 1.1894796 1.2089149 1.2091510 1.2384724 :EIG00111: 1.2612696 1.2733995 1.3136415 1.3783423 1.3783530 :EIG00116: 1.4457859 1.4473061 1.4829981 1.5012955 1.5067713 :EIG00121: 1.5105496 1.5315579 1.5432219 1.5616696 1.5619495 :EIG00126: 1.5641508 1.6012802 1.6148173 1.6349099 1.6405800 :EIG00131: 1.7246069 1.7318000 1.7614148 1.7969879 1.8700126 :EIG00136: 1.8810244 1.9245571 1.9363695 1.9380388 1.9989274 :EIG00141: 1.9990659 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387570 0.417940 2.00000000 :BAN00061: 61 0.400290 0.432715 2.00000000 :BAN00062: 62 0.414593 0.435736 2.00000000 :BAN00063: 63 0.416860 0.449544 2.00000000 :BAN00064: 64 0.417983 0.454761 2.00000000 :BAN00065: 65 0.425892 0.470171 2.00000000 :BAN00066: 66 0.427360 0.472839 2.00000000 :BAN00067: 67 0.437309 0.480267 2.00000000 :BAN00068: 68 0.437933 0.496276 1.93461964 :BAN00069: 69 0.478567 0.570474 0.06350315 :BAN00070: 70 0.483982 0.575298 0.00187721 :BAN00071: 71 0.508687 0.599410 0.00000000 :BAN00072: 72 0.514917 0.605602 0.00000000 :BAN00073: 73 0.536156 0.632614 0.00000000 :BAN00074: 74 0.546181 0.634943 0.00000000 :BAN00075: 75 0.585699 0.694686 0.00000000 Energy to separate low and high energystates: 0.10606 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48466 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.210341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3509 0.0263 2.1512 2.1552 2.1231 1.1486 1.0670 1.0432 1.1090 0.9830 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3675 0.2890 5.2753 0.4247 0.0201 0.3307 VXX VYY VZZ UP TO R :VZZ001: -1.00466 0.51111 0.49355 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.922783 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0714 0.0263 2.1548 2.1502 2.1206 1.4405 1.2828 1.5104 1.3955 1.4422 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3390 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2550 0.3636 0.2897 6.9958 0.4005 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.43296 -0.84769 1.28066 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584710.0170 0.0103 0.5281 0.5270 0.5296 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5672 0.2904 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.19885 2.70274 0.43944 -0.24059 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057394 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2032 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0459 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3976 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1899 0.2852 0.1979 0.3432 0.0230 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80625 -0.82351 4.40716 4.39908 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.872344351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137910123 Ry :2S 001: 2S -59.077718875 Ry :2PP001: 2P* -50.879023467 Ry :2P 001: 2P -49.963879656 Ry :3S 001: 3S -5.841884143 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.138043598 Ry :2S 002: 2S -59.077901103 Ry :2PP002: 2P* -50.879199751 Ry :2P 002: 2P -49.964056449 Ry :3S 002: 3S -5.842072790 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.985 388.984 0.631 0.000 :1S 003: 1S -858.597048176 Ry :2S 003: 2S -108.076557835 Ry :2PP003: 2P* -96.557067063 Ry :2P 003: 2P -93.875298536 Ry :3S 003: 3S -12.950476589 Ry :3PP003: 3P* -9.080062377 Ry :3P 003: 3P -8.710065200 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446084113 Ry :2S 004: 2S -430.952268819 Ry :2PP004: 2P* -406.070213062 Ry :2P 004: 2P -378.048983248 Ry :3S 004: 3S -90.137108216 Ry :3PP004: 3P* -79.674666659 Ry :3P 004: 3P -74.261200381 Ry :3DD004: 3D* -55.838067753 Ry :3D 004: 3D -54.682771437 Ry :4S 004: 4S -16.849482498 Ry :4PP004: 4P* -13.045978462 Ry :4P 004: 4P -11.908493141 Ry :4DD004: 4D* -5.687192329 Ry :4D 004: 4D -5.494092568 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097031 0.000000 14798.380784 14804.477816 :RTO002: 2 6.097945 0.000000 14798.380362 14804.478307 :RTO003: 3 40.486588 0.000000 34820.813083 34861.299671 :RTO004: 4 272.512668 0.000000 320142.197938 320414.710606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3831900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0527215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8091154 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552860 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93992 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4411848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525013 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523052 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8096340 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0553330 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004398 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001126 :DIS : CHARGE DISTANCE ( 0.0004532 for atom 2 spin 1) 0.0003528 :BIG check (qbig,qrms,qtot) 0.151D-03 0.266D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65272 DISTAN 0.108D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.571D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.335D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Bounds 0.150D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.352 RED 0.782 PRED 0.852 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.294D-03 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.146D-02 ANGLE= 7.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4412820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8096008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0553345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95518648 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.258 -65.256 -0.482 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.482 0.000 -65.256 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.482000000 0.000000000 -65.256000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51434E+00 :EFG001: EFG = 0.97390 *10**21 V / m**2 V20 TOT/SRF= 0.84342 -0.02742 V22 TOT/SRF= -0.28797 -0.00118 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77492 0.00000 0.00000 -0.77492 0.00000 0.00000 0.00000 -0.19898 0.00000 0.00000 -0.19898 0.00000 0.00000 0.00000 0.97390 0.00000 0.00000 0.97390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.59138 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51428E+00 :EFG002: EFG = 0.94330 *10**21 V / m**2 V20 TOT/SRF= 0.81692 -0.02742 V22 TOT/SRF= -0.26046 -0.00115 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73211 0.00000 0.00000 -0.73211 0.00000 0.00000 0.00000 -0.21119 0.00000 0.00000 -0.21119 0.00000 0.00000 0.00000 0.94330 0.00000 0.00000 0.94330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55223 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29514E+00 :EFG003: EFG = 0.42056 *10**21 V / m**2 V20 TOT/SRF= -0.19069 0.00141 V22 TOT/SRF= -0.31040 -0.00617 V22M TOT/SRF= 0.00639 0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20031 0.00639 0.00000 -0.20037 0.00000 0.00000 0.00639 0.42049 0.00000 0.00000 0.42056 0.00000 0.00000 0.00000 -0.22019 0.00000 0.00000 -0.22019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0103 0.0000 -0.0103 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.6 :ETA003: ASYMM. ETA = 0.04711 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17455E+00 :EFG004: EFG = -8.85810 *10**21 V / m**2 V20 TOT/SRF= 3.83568 0.02144 V22 TOT/SRF= -6.64357 -0.03686 V22M TOT/SRF= -0.00361 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.85810 -0.00361 0.00000 -8.85810 0.00000 0.00000 -0.00361 4.42904 0.00000 0.00000 4.42904 0.00000 0.00000 0.00000 4.42907 0.00000 0.00000 4.42907 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.213 -454.213 -0.757 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752532E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2752532E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2751327E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3445105E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2179236E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2179236E-04 :DEN : DENSITY INTEGRALS = -24452.69079652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35809 -0.35809 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60459 -0.60459 :VZERO:v0,v0c,v0x -1.13679 -0.35809 -0.77870 v5,v5c,v5x -1.13679 -0.35809 -0.77870 :VZERY:v0,v0c,v0x -1.41463 -0.60459 -0.81003 v5,v5c,v5x -1.41463 -0.60459 -0.81003 :VZERX:v0,v0c,v0x -0.46421 0.19288 -0.65709 v5,v5c,v5x -0.46421 0.19288 -0.65709 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835993 -3.3829705 -3.3820826 -3.3814509 -3.3778172 :EIG00006: -3.3773338 -3.3762931 -3.3758107 -3.3728044 -3.3722218 :EIG00011: -3.3722184 -3.3716865 -2.0351601 -2.0350908 -2.0349686 :EIG00016: -2.0349431 -2.0349367 -2.0348678 -2.0348079 -2.0348032 :EIG00021: -2.0347966 -2.0347904 -2.0345682 -2.0345656 -2.0340727 :EIG00026: -2.0340620 -2.0339933 -2.0338575 -2.0338130 -2.0337673 :EIG00031: -2.0336900 -2.0336711 -1.4877675 -1.4782235 -0.4304777 :EIG00036: -0.4299202 -0.4248822 -0.3853634 -0.3797474 -0.3797373 :EIG00041: -0.3403475 -0.2403642 -0.2230178 -0.2031408 0.1560563 :EIG00046: 0.1723923 0.1826895 0.2750760 0.2870198 0.2882102 :EIG00051: 0.2964104 0.2998316 0.3261393 0.3393554 0.3553621 :EIG00056: 0.3555620 0.3710873 0.3719591 0.3842132 0.3887348 :EIG00061: 0.4296631 0.4322482 0.4346027 0.4411753 0.4533314 :EIG00066: 0.4550843 0.4727540 0.4738911 0.4927542 0.4936623 :EIG00071: 0.5149402 0.5365452 0.5462319 0.5890107 0.6946814 :EIG00076: 0.7008069 0.7016480 0.7546973 0.7675828 0.8237672 :EIG00081: 0.8288514 0.8546493 0.8799239 0.9348928 0.9351168 :EIG00086: 0.9377900 0.9411798 0.9523514 0.9732730 0.9813828 :EIG00091: 1.0280878 1.1001598 1.1002508 1.1032689 1.1060721 :EIG00096: 1.1247528 1.1341070 1.1543536 1.1552422 1.1569724 :EIG00101: 1.1603995 1.1627323 1.1627588 1.1749713 1.1784425 :EIG00106: 1.1814008 1.1894831 1.2089122 1.2091480 1.2384745 :EIG00111: 1.2612683 1.2733955 1.3136414 1.3783423 1.3783534 :EIG00116: 1.4457826 1.4473040 1.4829951 1.5012935 1.5067716 :EIG00121: 1.5105470 1.5315557 1.5432197 1.5616721 1.5619522 :EIG00126: 1.5641503 1.6012773 1.6148194 1.6349068 1.6405764 :EIG00131: 1.7246069 1.7318020 1.7614157 1.7969876 1.8700136 :EIG00136: 1.8810249 1.9245559 1.9363673 1.9380401 1.9989293 :EIG00141: 1.9990681 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387577 0.417946 2.00000000 :BAN00061: 61 0.400297 0.432722 2.00000000 :BAN00062: 62 0.414558 0.435741 2.00000000 :BAN00063: 63 0.416866 0.449551 2.00000000 :BAN00064: 64 0.417972 0.454770 2.00000000 :BAN00065: 65 0.425898 0.470176 2.00000000 :BAN00066: 66 0.427366 0.472846 2.00000000 :BAN00067: 67 0.437316 0.480274 2.00000000 :BAN00068: 68 0.437933 0.496279 1.93462599 :BAN00069: 69 0.478569 0.570480 0.06348390 :BAN00070: 70 0.483986 0.575300 0.00187681 :BAN00071: 71 0.508692 0.599413 0.00000000 :BAN00072: 72 0.514924 0.605604 0.00000000 :BAN00073: 73 0.536163 0.632614 0.00000000 :BAN00074: 74 0.546185 0.634942 0.00000000 :BAN00075: 75 0.585702 0.694681 0.00000000 Energy to separate low and high energystates: 0.10606 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48467 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.211703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3523 0.0263 2.1512 2.1552 2.1231 1.1489 1.0672 1.0436 1.1091 0.9835 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3675 0.2890 5.2766 0.4247 0.0201 0.3307 VXX VYY VZZ UP TO R :VZZ001: -1.00187 0.50682 0.49505 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.921485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0702 0.0263 2.1548 2.1502 2.1206 1.4403 1.2825 1.5102 1.3952 1.4419 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2550 0.3636 0.2897 6.9945 0.4005 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.43520 -0.84770 1.28290 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584710.0170 0.0103 0.5281 0.5270 0.5296 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0343 0.0004 -1.5513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5672 0.2904 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20017 2.69799 0.43895 -0.23879 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057365 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2032 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0459 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3976 0.0053 -0.2753 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1899 0.2852 0.1979 0.3432 0.0230 0.3950 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80742 -0.82174 4.40764 4.39978 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.873237102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137970440 Ry :2S 001: 2S -59.077782936 Ry :2PP001: 2P* -50.879087336 Ry :2P 001: 2P -49.963943537 Ry :3S 001: 3S -5.841933934 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137933044 Ry :2S 002: 2S -59.077799430 Ry :2PP002: 2P* -50.879096486 Ry :2P 002: 2P -49.963953331 Ry :3S 002: 3S -5.842003132 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.956 388.955 0.438 0.000 :1S 003: 1S -858.597095080 Ry :2S 003: 2S -108.076600933 Ry :2PP003: 2P* -96.557110854 Ry :2P 003: 2P -93.875342235 Ry :3S 003: 3S -12.950509598 Ry :3PP003: 3P* -9.080095191 Ry :3P 003: 3P -8.710097771 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446090332 Ry :2S 004: 2S -430.952273975 Ry :2PP004: 2P* -406.070218432 Ry :2P 004: 2P -378.048988544 Ry :3S 004: 3S -90.137111314 Ry :3PP004: 3P* -79.674669871 Ry :3P 004: 3P -74.261203467 Ry :3DD004: 3D* -55.838071154 Ry :3D 004: 3D -54.682774797 Ry :4S 004: 4S -16.849481811 Ry :4PP004: 4P* -13.045977582 Ry :4P 004: 4P -11.908492016 Ry :4DD004: 4D* -5.687190652 Ry :4D 004: 4D -5.494090809 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097144 0.000000 14798.381057 14804.478201 :RTO002: 2 6.097724 0.000000 14798.379612 14804.477336 :RTO003: 3 40.487015 0.000000 34820.813440 34861.300454 :RTO004: 4 272.512661 0.000000 320142.198448 320414.711109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3831644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0511487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8091656 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93930 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4412820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0523463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8096008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0553345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003718 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000984 :DIS : CHARGE DISTANCE ( 0.0008980 for atom 2 spin 1) 0.0004879 :BIG check (qbig,qrms,qtot) 0.299D-03 0.398D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65269 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 4.25534 DISTAN 0.643D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.343D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Bounds 0.900D-01 0.200D+00 0.294D+00 0.900D-01 :DIRM : MEMORY 8/8 RESCALE 3.432 RED 1.122 PRED 0.990 NEXT 0.340 :INFO : DMIXM and Projections 0.900D-01 0.340D+00 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.273D-03 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.784D-02 |PRATT|= 0.146D-02 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4420044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0522856 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093851 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0553718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95514207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.259 -65.258 -0.319 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.319 0.000 -65.258 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.319000000 0.000000000 -65.258000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51430E+00 :EFG001: EFG = 0.95964 *10**21 V / m**2 V20 TOT/SRF= 0.83107 -0.02751 V22 TOT/SRF= -0.30831 -0.00126 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78813 0.00000 0.00000 -0.78813 0.00000 0.00000 0.00000 -0.17151 0.00000 0.00000 -0.17151 0.00000 0.00000 0.00000 0.95964 0.00000 0.00000 0.95964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64254 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51424E+00 :EFG002: EFG = 0.93611 *10**21 V / m**2 V20 TOT/SRF= 0.81070 -0.02751 V22 TOT/SRF= -0.23489 -0.00098 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70295 0.00000 0.00000 -0.70295 0.00000 0.00000 0.00000 -0.23316 0.00000 0.00000 -0.23316 0.00000 0.00000 0.00000 0.93611 0.00000 0.00000 0.93611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.50185 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29508E+00 :EFG003: EFG = 0.43793 *10**21 V / m**2 V20 TOT/SRF= -0.19511 0.00137 V22 TOT/SRF= -0.32509 -0.00614 V22M TOT/SRF= 0.01128 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21244 0.01128 0.00000 -0.21264 0.00000 0.00000 0.01128 0.43774 0.00000 0.00000 0.43793 0.00000 0.00000 0.00000 -0.22530 0.00000 0.00000 -0.22530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0174 0.0000 -0.0174 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.02891 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86042 *10**21 V / m**2 V20 TOT/SRF= 3.83223 0.02141 V22 TOT/SRF= -6.64787 -0.03688 V22M TOT/SRF= -0.00557 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86041 -0.00557 0.00000 -8.86042 0.00000 0.00000 -0.00557 4.43533 0.00000 0.00000 4.43534 0.00000 0.00000 0.00000 4.42508 0.00000 0.00000 4.42508 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.598 -454.598 0.163 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754882E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2754882E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2752937E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446935E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3446935E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2174675E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2174675E-04 :DEN : DENSITY INTEGRALS = -24452.66250188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35819 -0.35819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60462 -0.60462 :VZERO:v0,v0c,v0x -1.13686 -0.35819 -0.77867 v5,v5c,v5x -1.13686 -0.35819 -0.77867 :VZERY:v0,v0c,v0x -1.41465 -0.60462 -0.81003 v5,v5c,v5x -1.41465 -0.60462 -0.81003 :VZERX:v0,v0c,v0x -0.46420 0.19290 -0.65710 v5,v5c,v5x -0.46420 0.19290 -0.65710 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3836198 -3.3829910 -3.3821347 -3.3815031 -3.3778376 :EIG00006: -3.3773543 -3.3763326 -3.3758500 -3.3728063 -3.3722209 :EIG00011: -3.3722127 -3.3716770 -2.0353855 -2.0353120 -2.0351940 :EIG00016: -2.0351685 -2.0351621 -2.0350918 -2.0350312 -2.0350251 :EIG00021: -2.0350178 -2.0350116 -2.0347923 -2.0347896 -2.0342978 :EIG00026: -2.0342876 -2.0342193 -2.0340835 -2.0340342 -2.0339893 :EIG00031: -2.0339115 -2.0338923 -1.4876946 -1.4781503 -0.4304032 :EIG00036: -0.4298576 -0.4248284 -0.3852886 -0.3796733 -0.3796700 :EIG00041: -0.3404209 -0.2404460 -0.2231054 -0.2032060 0.1560196 :EIG00046: 0.1723586 0.1826437 0.2750253 0.2870004 0.2881762 :EIG00051: 0.2963788 0.2997943 0.3261031 0.3393030 0.3553225 :EIG00056: 0.3555163 0.3710722 0.3719397 0.3841824 0.3887344 :EIG00061: 0.4296502 0.4321878 0.4345823 0.4411359 0.4533384 :EIG00066: 0.4550680 0.4727003 0.4738526 0.4927498 0.4936442 :EIG00071: 0.5149078 0.5365096 0.5462048 0.5890593 0.6946317 :EIG00076: 0.7007786 0.7016142 0.7546785 0.7675961 0.8237940 :EIG00081: 0.8288662 0.8546417 0.8798925 0.9349175 0.9351437 :EIG00086: 0.9378022 0.9411936 0.9524080 0.9732928 0.9813735 :EIG00091: 1.0281348 1.1002099 1.1003051 1.1033387 1.1060718 :EIG00096: 1.1247999 1.1341627 1.1544109 1.1552825 1.1570387 :EIG00101: 1.1604527 1.1627778 1.1628058 1.1750162 1.1785121 :EIG00106: 1.1814694 1.1895372 1.2088846 1.2091181 1.2385091 :EIG00111: 1.2612612 1.2733617 1.3136469 1.3783439 1.3783580 :EIG00116: 1.4457618 1.4472791 1.4829675 1.5012675 1.5067728 :EIG00121: 1.5105194 1.5315298 1.5432028 1.5616929 1.5619745 :EIG00126: 1.5641178 1.6012440 1.6148405 1.6348652 1.6405274 :EIG00131: 1.7246066 1.7318138 1.7614135 1.7969706 1.8700124 :EIG00136: 1.8810166 1.9245480 1.9363490 1.9380429 1.9989312 :EIG00141: 1.9990721 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387565 0.417927 2.00000000 :BAN00061: 61 0.400286 0.432705 2.00000000 :BAN00062: 62 0.414600 0.435727 2.00000000 :BAN00063: 63 0.416837 0.449530 2.00000000 :BAN00064: 64 0.417924 0.454753 2.00000000 :BAN00065: 65 0.425874 0.470122 2.00000000 :BAN00066: 66 0.427344 0.472790 2.00000000 :BAN00067: 67 0.437304 0.480258 2.00000000 :BAN00068: 68 0.437961 0.496253 1.93467467 :BAN00069: 69 0.478533 0.570470 0.06343691 :BAN00070: 70 0.483968 0.575296 0.00187971 :BAN00071: 71 0.508682 0.599403 0.00000000 :BAN00072: 72 0.514891 0.605594 0.00000000 :BAN00073: 73 0.536140 0.632576 0.00000000 :BAN00074: 74 0.546146 0.634904 0.00000000 :BAN00075: 75 0.585679 0.694632 0.00000000 Energy to separate low and high energystates: 0.10602 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48465 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.210526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3511 0.0263 2.1512 2.1552 2.1231 1.1487 1.0670 1.0435 1.1086 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2981 6.0620 -3.3388 0.0757 -0.2817 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3675 0.2890 5.2754 0.4247 0.0201 0.3307 VXX VYY VZZ UP TO R :VZZ001: -0.98056 0.47881 0.50176 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.922487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0712 0.0263 2.1548 2.1502 2.1206 1.4406 1.2828 1.5105 1.3955 1.4418 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2981 6.0620 -3.3390 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3636 0.2897 6.9955 0.4005 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.46497 -0.82601 1.29098 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809634 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.585010.0170 0.0103 0.5282 0.5271 0.5297 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2589 0.0175 -0.3863 9.9597 -2.0346 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5675 0.2904 0.0573 0.3936 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20242 2.69979 0.44072 -0.23829 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057218 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2031 0.0239 1.6553 1.6431 1.6431 0.0440 0.0405 0.0466 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4797 4.7517 -0.3975 0.0053 -0.2754 0.0009 -0.2763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2805 0.1899 0.2851 0.1978 0.3431 0.0230 0.3949 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80625 -0.82161 4.40663 4.39962 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.883718130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137859704 Ry :2S 001: 2S -59.077712018 Ry :2PP001: 2P* -50.879011181 Ry :2P 001: 2P -49.963867854 Ry :3S 001: 3S -5.841900962 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137979918 Ry :2S 002: 2S -59.077871235 Ry :2PP002: 2P* -50.879165222 Ry :2P 002: 2P -49.964022339 Ry :3S 002: 3S -5.842076997 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.075 389.075 -0.064 0.000 :1S 003: 1S -858.597428895 Ry :2S 003: 2S -108.076907978 Ry :2PP003: 2P* -96.557422839 Ry :2P 003: 2P -93.875653567 Ry :3S 003: 3S -12.950743098 Ry :3PP003: 3P* -9.080327343 Ry :3P 003: 3P -8.710328122 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446097673 Ry :2S 004: 2S -430.952273939 Ry :2PP004: 2P* -406.070219880 Ry :2P 004: 2P -378.048989481 Ry :3S 004: 3S -90.137097146 Ry :3PP004: 3P* -79.674656484 Ry :3P 004: 3P -74.261189209 Ry :3DD004: 3D* -55.838059046 Ry :3D 004: 3D -54.682762410 Ry :4S 004: 4S -16.849441766 Ry :4PP004: 4P* -13.045936247 Ry :4P 004: 4P -11.908449032 Ry :4DD004: 4D* -5.687144056 Ry :4D 004: 4D -5.494043670 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097071 0.000000 14798.379796 14804.476867 :RTO002: 2 6.097754 0.000000 14798.379430 14804.477184 :RTO003: 3 40.490158 0.000000 34820.816005 34861.306163 :RTO004: 4 272.510942 0.000000 320142.201923 320414.712864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3824217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0522920 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8094520 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93944 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4420044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0522856 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093851 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0553718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001556 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001180 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002064 :DIS : CHARGE DISTANCE ( 0.0002959 for atom 1 spin 1) 0.0001788 :BIG check (qbig,qrms,qtot) 0.986D-04 0.135D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65340 DISTAN 0.958D-03 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.199D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.330D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Bounds 0.180D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.299 RED 0.343 PRED 0.340 NEXT 0.593 :INFO : DMIXM and Projections 0.169D+00 0.593D+00 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.429D-03 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.940D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4429561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093069 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95513685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.523 -65.523 0.099 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.099 0.000 -65.523 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.099000000 0.000000000 -65.523000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51437E+00 :EFG001: EFG = 0.95188 *10**21 V / m**2 V20 TOT/SRF= 0.82436 -0.02751 V22 TOT/SRF= -0.30570 -0.00125 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78165 0.00000 0.00000 -0.78165 0.00000 0.00000 0.00000 -0.17024 0.00000 0.00000 -0.17024 0.00000 0.00000 0.00000 0.95188 0.00000 0.00000 0.95188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.64231 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51428E+00 :EFG002: EFG = 0.93821 *10**21 V / m**2 V20 TOT/SRF= 0.81252 -0.02749 V22 TOT/SRF= -0.24084 -0.00100 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70994 0.00000 0.00000 -0.70994 0.00000 0.00000 0.00000 -0.22827 0.00000 0.00000 -0.22827 0.00000 0.00000 0.00000 0.93821 0.00000 0.00000 0.93821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.51339 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29512E+00 :EFG003: EFG = 0.44207 *10**21 V / m**2 V20 TOT/SRF= -0.19678 0.00136 V22 TOT/SRF= -0.32823 -0.00614 V22M TOT/SRF= 0.01225 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21462 0.01225 0.00000 -0.21485 0.00000 0.00000 0.01225 0.44184 0.00000 0.00000 0.44207 0.00000 0.00000 0.00000 -0.22722 0.00000 0.00000 -0.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0187 0.0000 -0.0187 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.02799 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17465E+00 :EFG004: EFG = -8.86214 *10**21 V / m**2 V20 TOT/SRF= 3.83228 0.02142 V22 TOT/SRF= -6.64957 -0.03691 V22M TOT/SRF= -0.00556 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86213 -0.00556 0.00000 -8.86214 0.00000 0.00000 -0.00556 4.43700 0.00000 0.00000 4.43700 0.00000 0.00000 0.00000 4.42513 0.00000 0.00000 4.42513 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.875 -453.875 -0.019 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753496E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3447856E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2174323E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2174323E-04 :DEN : DENSITY INTEGRALS = -24452.67023837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35823 -0.35823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60465 -0.60465 :VZERO:v0,v0c,v0x -1.13691 -0.35823 -0.77869 v5,v5c,v5x -1.13691 -0.35823 -0.77869 :VZERY:v0,v0c,v0x -1.41470 -0.60465 -0.81005 v5,v5c,v5x -1.41470 -0.60465 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19290 -0.65711 v5,v5c,v5x -0.46421 0.19290 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835957 -3.3829669 -3.3821046 -3.3814731 -3.3778135 :EIG00006: -3.3773303 -3.3763046 -3.3758220 -3.3727760 -3.3721907 :EIG00011: -3.3721792 -3.3716433 -2.0353348 -2.0352600 -2.0351433 :EIG00016: -2.0351178 -2.0351114 -2.0350406 -2.0349803 -2.0349730 :EIG00021: -2.0349659 -2.0349596 -2.0347411 -2.0347384 -2.0342469 :EIG00026: -2.0342368 -2.0341686 -2.0340328 -2.0339821 -2.0339375 :EIG00031: -2.0338596 -2.0338402 -1.4877093 -1.4781654 -0.4304103 :EIG00036: -0.4298677 -0.4248228 -0.3852897 -0.3796859 -0.3796795 :EIG00041: -0.3403776 -0.2404055 -0.2230628 -0.2031708 0.1560605 :EIG00046: 0.1723907 0.1826858 0.2750589 0.2870374 0.2882154 :EIG00051: 0.2964089 0.2998308 0.3261374 0.3393377 0.3553630 :EIG00056: 0.3555562 0.3711124 0.3719701 0.3842156 0.3887713 :EIG00061: 0.4296782 0.4322245 0.4346134 0.4411646 0.4533713 :EIG00066: 0.4551033 0.4727270 0.4738824 0.4927853 0.4936804 :EIG00071: 0.5149372 0.5365411 0.5462339 0.5890712 0.6946645 :EIG00076: 0.7008093 0.7016471 0.7547142 0.7676251 0.8238131 :EIG00081: 0.8288881 0.8546743 0.8799307 0.9349365 0.9351650 :EIG00086: 0.9378202 0.9412138 0.9524100 0.9733134 0.9814096 :EIG00091: 1.0281378 1.1001996 1.1002962 1.1033348 1.1061051 :EIG00096: 1.1247913 1.1341495 1.1543904 1.1552792 1.1570204 :EIG00101: 1.1604421 1.1627702 1.1627986 1.1750267 1.1784938 :EIG00106: 1.1814460 1.1895196 1.2089168 1.2091518 1.2385058 :EIG00111: 1.2612876 1.2733915 1.3136671 1.3783603 1.3783752 :EIG00116: 1.4457859 1.4473136 1.4830019 1.5013055 1.5067964 :EIG00121: 1.5105567 1.5315613 1.5432320 1.5617068 1.5619900 :EIG00126: 1.5641588 1.6012816 1.6148528 1.6349064 1.6405738 :EIG00131: 1.7246358 1.7318361 1.7614443 1.7970107 1.8700503 :EIG00136: 1.8810543 1.9245695 1.9363839 1.9380738 1.9989670 :EIG00141: 1.9991091 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387604 0.417957 2.00000000 :BAN00061: 61 0.400318 0.432737 2.00000000 :BAN00062: 62 0.414632 0.435757 2.00000000 :BAN00063: 63 0.416869 0.449564 2.00000000 :BAN00064: 64 0.417958 0.454789 2.00000000 :BAN00065: 65 0.425905 0.470149 2.00000000 :BAN00066: 66 0.427375 0.472818 2.00000000 :BAN00067: 67 0.437335 0.480291 2.00000000 :BAN00068: 68 0.437993 0.496285 1.93470012 :BAN00069: 69 0.478562 0.570491 0.06342629 :BAN00070: 70 0.484004 0.575320 0.00187359 :BAN00071: 71 0.508716 0.599430 0.00000000 :BAN00072: 72 0.514921 0.605621 0.00000000 :BAN00073: 73 0.536168 0.632607 0.00000000 :BAN00074: 74 0.546178 0.634935 0.00000000 :BAN00075: 75 0.585710 0.694665 0.00000000 Energy to separate low and high energystates: 0.10606 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48468 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.210523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3511 0.0263 2.1512 2.1552 2.1231 1.1486 1.0670 1.0436 1.1086 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3675 0.2890 5.2755 0.4247 0.0201 0.3307 VXX VYY VZZ UP TO R :VZZ001: -0.98667 0.47709 0.50957 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.922480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0712 0.0263 2.1548 2.1502 2.1206 1.4406 1.2828 1.5105 1.3955 1.4418 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3390 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2550 0.3636 0.2897 6.9955 0.4005 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.46087 -0.82938 1.29025 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809608 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.585010.0170 0.0103 0.5282 0.5271 0.5297 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2588 0.0175 -0.3863 9.9597 -2.0345 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5675 0.2904 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20224 2.69938 0.44031 -0.23807 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057288 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2031 0.0239 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1899 0.2852 0.1979 0.3432 0.0230 0.3950 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80673 -0.82167 4.40659 4.40014 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.879116317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137806709 Ry :2S 001: 2S -59.077681723 Ry :2PP001: 2P* -50.878978049 Ry :2P 001: 2P -49.963834969 Ry :3S 001: 3S -5.841876063 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137906574 Ry :2S 002: 2S -59.077815326 Ry :2PP002: 2P* -50.879106733 Ry :2P 002: 2P -49.963964083 Ry :3S 002: 3S -5.842046530 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.677 388.677 0.027 0.000 :1S 003: 1S -858.597339495 Ry :2S 003: 2S -108.076826927 Ry :2PP003: 2P* -96.557339998 Ry :2P 003: 2P -93.875570962 Ry :3S 003: 3S -12.950690811 Ry :3PP003: 3P* -9.080275198 Ry :3P 003: 3P -8.710276513 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446145974 Ry :2S 004: 2S -430.952322022 Ry :2PP004: 2P* -406.070267997 Ry :2P 004: 2P -378.049037584 Ry :3S 004: 3S -90.137144043 Ry :3PP004: 3P* -79.674703466 Ry :3P 004: 3P -74.261236061 Ry :3DD004: 3D* -55.838106174 Ry :3D 004: 3D -54.682809503 Ry :4S 004: 4S -16.849482107 Ry :4PP004: 4P* -13.045976074 Ry :4P 004: 4P -11.908488263 Ry :4DD004: 4D* -5.687181609 Ry :4D 004: 4D -5.494080990 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.096917 0.000000 14798.379585 14804.476502 :RTO002: 2 6.097739 0.000000 14798.378875 14804.476614 :RTO003: 3 40.490015 0.000000 34820.815146 34861.305161 :RTO004: 4 272.513502 0.000000 320142.202698 320414.716200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3824099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0522822 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8094263 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93948 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4429561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093069 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001974 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000748 :DIS : CHARGE DISTANCE ( 0.0001974 for atom 1 spin 1) 0.0001182 :BIG check (qbig,qrms,qtot) 0.658D-04 0.886D-04 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65582 DISTAN 0.313D-03 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.127D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.333D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Bounds 0.287D+00 0.200D+00 0.185D+00 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 3.325 RED 0.587 PRED 0.593 NEXT 0.541 :INFO : DMIXM and Projections 0.185D+00 0.541D+00 :DIRP : |BROYD|= 0.845D-03 |PRATT|= 0.155D-03 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.606D-03 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4433500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092946 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95513314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.198 -65.198 0.008 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.008 0.000 -65.198 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.008000000 0.000000000 -65.198000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51440E+00 :EFG001: EFG = 0.95021 *10**21 V / m**2 V20 TOT/SRF= 0.82290 -0.02750 V22 TOT/SRF= -0.30285 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77796 0.00000 0.00000 -0.77796 0.00000 0.00000 0.00000 -0.17225 0.00000 0.00000 -0.17225 0.00000 0.00000 0.00000 0.95021 0.00000 0.00000 0.95021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63744 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.94067 *10**21 V / m**2 V20 TOT/SRF= 0.81464 -0.02747 V22 TOT/SRF= -0.24545 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71578 0.00000 0.00000 -0.71578 0.00000 0.00000 0.00000 -0.22489 0.00000 0.00000 -0.22489 0.00000 0.00000 0.00000 0.94067 0.00000 0.00000 0.94067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52186 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44501 *10**21 V / m**2 V20 TOT/SRF= -0.19746 0.00136 V22 TOT/SRF= -0.33077 -0.00615 V22M TOT/SRF= 0.01261 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21676 0.01261 0.00000 -0.21700 0.00000 0.00000 0.01261 0.44477 0.00000 0.00000 0.44501 0.00000 0.00000 0.00000 -0.22801 0.00000 0.00000 -0.22801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0191 0.0000 -0.0191 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.02473 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17466E+00 :EFG004: EFG = -8.86330 *10**21 V / m**2 V20 TOT/SRF= 3.83237 0.02142 V22 TOT/SRF= -6.65067 -0.03692 V22M TOT/SRF= -0.00534 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86329 -0.00534 0.00000 -8.86330 0.00000 0.00000 -0.00534 4.43805 0.00000 0.00000 4.43805 0.00000 0.00000 0.00000 4.42524 0.00000 0.00000 4.42524 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.668 -453.668 -0.174 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753940E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2753940E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448398E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448398E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173985E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173985E-04 :DEN : DENSITY INTEGRALS = -24452.67746127 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35824 -0.35824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60467 -0.60467 :VZERO:v0,v0c,v0x -1.13694 -0.35824 -0.77869 v5,v5c,v5x -1.13694 -0.35824 -0.77869 :VZERY:v0,v0c,v0x -1.41473 -0.60467 -0.81006 v5,v5c,v5x -1.41473 -0.60467 -0.81006 :VZERX:v0,v0c,v0x -0.46422 0.19290 -0.65711 v5,v5c,v5x -0.46422 0.19290 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835911 -3.3829621 -3.3820968 -3.3814652 -3.3778091 :EIG00006: -3.3773256 -3.3762989 -3.3758164 -3.3727736 -3.3721882 :EIG00011: -3.3721791 -3.3716433 -2.0352830 -2.0352075 -2.0350915 :EIG00016: -2.0350660 -2.0350595 -2.0349890 -2.0349284 -2.0349207 :EIG00021: -2.0349133 -2.0349071 -2.0346895 -2.0346868 -2.0341953 :EIG00026: -2.0341852 -2.0341170 -2.0339812 -2.0339296 -2.0338850 :EIG00031: -2.0338071 -2.0337877 -1.4877170 -1.4781733 -0.4304143 :EIG00036: -0.4298727 -0.4248210 -0.3852924 -0.3796921 -0.3796847 :EIG00041: -0.3403511 -0.2403781 -0.2230345 -0.2031473 0.1560808 :EIG00046: 0.1724085 0.1827062 0.2750741 0.2870519 0.2882307 :EIG00051: 0.2964280 0.2998501 0.3261497 0.3393551 0.3553824 :EIG00056: 0.3555755 0.3711251 0.3719772 0.3842235 0.3887820 :EIG00061: 0.4296844 0.4322478 0.4346181 0.4411742 0.4533783 :EIG00066: 0.4551109 0.4727343 0.4738943 0.4927969 0.4936920 :EIG00071: 0.5149460 0.5365494 0.5462418 0.5890765 0.6946846 :EIG00076: 0.7008251 0.7016636 0.7547333 0.7676364 0.8238214 :EIG00081: 0.8288973 0.8546869 0.8799468 0.9349450 0.9351742 :EIG00086: 0.9378308 0.9412243 0.9524114 0.9733235 0.9814256 :EIG00091: 1.0281401 1.1001961 1.1002931 1.1033322 1.1061193 :EIG00096: 1.1247881 1.1341444 1.1543823 1.1552774 1.1570127 :EIG00101: 1.1604383 1.1627674 1.1627960 1.1750317 1.1784857 :EIG00106: 1.1814358 1.1895127 1.2089350 1.2091705 1.2385060 :EIG00111: 1.2613033 1.2734094 1.3136792 1.3783696 1.3783847 :EIG00116: 1.4458015 1.4473317 1.4830209 1.5013253 1.5068082 :EIG00121: 1.5105770 1.5315782 1.5432487 1.5617140 1.5619977 :EIG00126: 1.5641788 1.6013017 1.6148590 1.6349277 1.6405969 :EIG00131: 1.7246504 1.7318467 1.7614584 1.7970303 1.8700674 :EIG00136: 1.8810720 1.9245823 1.9364031 1.9380885 1.9989824 :EIG00141: 1.9991251 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387616 0.417965 2.00000000 :BAN00061: 61 0.400329 0.432742 2.00000000 :BAN00062: 62 0.414631 0.435765 2.00000000 :BAN00063: 63 0.416876 0.449572 2.00000000 :BAN00064: 64 0.417969 0.454796 2.00000000 :BAN00065: 65 0.425911 0.470157 2.00000000 :BAN00066: 66 0.427381 0.472825 2.00000000 :BAN00067: 67 0.437343 0.480301 2.00000000 :BAN00068: 68 0.437999 0.496296 1.93471034 :BAN00069: 69 0.478574 0.570501 0.06341966 :BAN00070: 70 0.484016 0.575329 0.00187000 :BAN00071: 71 0.508728 0.599442 0.00000000 :BAN00072: 72 0.514930 0.605633 0.00000000 :BAN00073: 73 0.536175 0.632622 0.00000000 :BAN00074: 74 0.546187 0.634949 0.00000000 :BAN00075: 75 0.585721 0.694685 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.210826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3514 0.0263 2.1512 2.1552 2.1231 1.1487 1.0671 1.0437 1.1086 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3675 0.2890 5.2758 0.4247 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.98920 0.47904 0.51015 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.922375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0711 0.0263 2.1548 2.1502 2.1206 1.4406 1.2828 1.5105 1.3954 1.4418 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2550 0.3636 0.2897 6.9954 0.4006 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.45715 -0.83146 1.28861 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809539 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0170 0.0103 0.5282 0.5271 0.5297 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0345 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5674 0.2904 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20186 2.69877 0.43983 -0.23797 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057310 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2031 0.0239 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1899 0.2852 0.1979 0.3432 0.0230 0.3950 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80715 -0.82147 4.40672 4.40043 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.876150608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137809541 Ry :2S 001: 2S -59.077692399 Ry :2PP001: 2P* -50.878987862 Ry :2P 001: 2P -49.963844856 Ry :3S 001: 3S -5.841881451 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137881113 Ry :2S 002: 2S -59.077794439 Ry :2PP002: 2P* -50.879085151 Ry :2P 002: 2P -49.963942565 Ry :3S 002: 3S -5.842033953 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.572 388.572 0.115 0.000 :1S 003: 1S -858.597252372 Ry :2S 003: 2S -108.076748041 Ry :2PP003: 2P* -96.557259469 Ry :2P 003: 2P -93.875490650 Ry :3S 003: 3S -12.950636961 Ry :3PP003: 3P* -9.080221596 Ry :3P 003: 3P -8.710223426 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446151473 Ry :2S 004: 2S -430.952329660 Ry :2PP004: 2P* -406.070275166 Ry :2P 004: 2P -378.049044911 Ry :3S 004: 3S -90.137155565 Ry :3PP004: 3P* -79.674714799 Ry :3P 004: 3P -74.261247569 Ry :3DD004: 3D* -55.838117181 Ry :3D 004: 3D -54.682820574 Ry :4S 004: 4S -16.849496194 Ry :4PP004: 4P* -13.045990143 Ry :4P 004: 4P -11.908502359 Ry :4DD004: 4D* -5.687195532 Ry :4D 004: 4D -5.494094900 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.096906 0.000000 14798.379677 14804.476584 :RTO002: 2 6.097761 0.000000 14798.378710 14804.476471 :RTO003: 3 40.489577 0.000000 34820.814347 34861.303924 :RTO004: 4 272.514522 0.000000 320142.202233 320414.716756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3822636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521725 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093611 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93943 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4433500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8092946 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0551968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000548 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000280 :DIS : CHARGE DISTANCE ( 0.0000742 for atom 1 spin 1) 0.0000514 :BIG check (qbig,qrms,qtot) 0.247D-04 0.379D-04 0.514D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65702 DISTAN 0.155D-03 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.531D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Bounds 0.369D+00 0.200D+00 0.244D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.321 RED 0.422 PRED 0.541 NEXT 0.410 :INFO : DMIXM and Projections 0.200D+00 0.410D+00 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.829D-04 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.831D-03 |PRATT|= 0.277D-03 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4430587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95517172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.096 -65.096 -0.059 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.059 0.000 -65.096 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.059000000 0.000000000 -65.096000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95341 *10**21 V / m**2 V20 TOT/SRF= 0.82568 -0.02749 V22 TOT/SRF= -0.30122 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77792 0.00000 0.00000 -0.77792 0.00000 0.00000 0.00000 -0.17549 0.00000 0.00000 -0.17549 0.00000 0.00000 0.00000 0.95341 0.00000 0.00000 0.95341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63188 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.94231 *10**21 V / m**2 V20 TOT/SRF= 0.81606 -0.02746 V22 TOT/SRF= -0.24686 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71802 0.00000 0.00000 -0.71802 0.00000 0.00000 0.00000 -0.22429 0.00000 0.00000 -0.22429 0.00000 0.00000 0.00000 0.94231 0.00000 0.00000 0.94231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52396 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44663 *10**21 V / m**2 V20 TOT/SRF= -0.19714 0.00136 V22 TOT/SRF= -0.33258 -0.00616 V22M TOT/SRF= 0.01242 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21877 0.01242 0.00000 -0.21900 0.00000 0.00000 0.01242 0.44640 0.00000 0.00000 0.44663 0.00000 0.00000 0.00000 -0.22763 0.00000 0.00000 -0.22763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0187 0.0000 -0.0187 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.01933 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86358 *10**21 V / m**2 V20 TOT/SRF= 3.83229 0.02142 V22 TOT/SRF= -6.65100 -0.03691 V22M TOT/SRF= -0.00502 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86357 -0.00502 0.00000 -8.86358 0.00000 0.00000 -0.00502 4.43842 0.00000 0.00000 4.43842 0.00000 0.00000 0.00000 4.42515 0.00000 0.00000 4.42515 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.801 -453.801 -0.313 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754197E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448480E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448480E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173567E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173567E-04 :DEN : DENSITY INTEGRALS = -24452.68095871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35823 -0.35823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13692 -0.35823 -0.77869 v5,v5c,v5x -1.13692 -0.35823 -0.77869 :VZERY:v0,v0c,v0x -1.41471 -0.60466 -0.81005 v5,v5c,v5x -1.41471 -0.60466 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835858 -3.3829570 -3.3820930 -3.3814614 -3.3778037 :EIG00006: -3.3773205 -3.3762950 -3.3758125 -3.3727782 -3.3721928 :EIG00011: -3.3721846 -3.3716489 -2.0352599 -2.0351844 -2.0350685 :EIG00016: -2.0350430 -2.0350365 -2.0349666 -2.0349056 -2.0348980 :EIG00021: -2.0348902 -2.0348840 -2.0346671 -2.0346645 -2.0341729 :EIG00026: -2.0341628 -2.0340944 -2.0339586 -2.0339067 -2.0338618 :EIG00031: -2.0337839 -2.0337647 -1.4877237 -1.4781799 -0.4304220 :EIG00036: -0.4298797 -0.4248289 -0.3853017 -0.3796988 -0.3796922 :EIG00041: -0.3403498 -0.2403749 -0.2230311 -0.2031455 0.1560789 :EIG00046: 0.1724068 0.1827047 0.2750749 0.2870517 0.2882292 :EIG00051: 0.2964273 0.2998480 0.3261533 0.3393558 0.3553820 :EIG00056: 0.3555750 0.3711212 0.3719750 0.3842204 0.3887802 :EIG00061: 0.4296796 0.4322488 0.4346129 0.4411751 0.4533784 :EIG00066: 0.4551094 0.4727382 0.4738945 0.4927953 0.4936896 :EIG00071: 0.5149515 0.5365498 0.5462436 0.5890673 0.6946857 :EIG00076: 0.7008254 0.7016631 0.7547290 0.7676305 0.8238144 :EIG00081: 0.8288916 0.8546808 0.8799438 0.9349382 0.9351668 :EIG00086: 0.9378258 0.9412191 0.9524039 0.9733172 0.9814217 :EIG00091: 1.0281332 1.1001916 1.1002883 1.1033238 1.1061123 :EIG00096: 1.1247836 1.1341394 1.1543783 1.1552728 1.1570079 :EIG00101: 1.1604336 1.1627629 1.1627913 1.1750246 1.1784807 :EIG00106: 1.1814311 1.1895086 1.2089328 1.2091680 1.2385022 :EIG00111: 1.2612998 1.2734082 1.3136753 1.3783661 1.3783810 :EIG00116: 1.4457999 1.4473281 1.4830177 1.5013217 1.5068027 :EIG00121: 1.5105742 1.5315752 1.5432455 1.5617094 1.5619925 :EIG00126: 1.5641768 1.6012985 1.6148535 1.6349255 1.6405938 :EIG00131: 1.7246443 1.7318406 1.7614520 1.7970257 1.8700600 :EIG00136: 1.8810661 1.9245791 1.9363988 1.9380823 1.9989753 :EIG00141: 1.9991176 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387614 0.417961 2.00000000 :BAN00061: 61 0.400329 0.432738 2.00000000 :BAN00062: 62 0.414626 0.435762 2.00000000 :BAN00063: 63 0.416876 0.449572 2.00000000 :BAN00064: 64 0.417968 0.454795 2.00000000 :BAN00065: 65 0.425909 0.470161 2.00000000 :BAN00066: 66 0.427378 0.472829 2.00000000 :BAN00067: 67 0.437342 0.480302 2.00000000 :BAN00068: 68 0.437996 0.496295 1.93472137 :BAN00069: 69 0.478574 0.570497 0.06340753 :BAN00070: 70 0.484014 0.575326 0.00187110 :BAN00071: 71 0.508727 0.599440 0.00000000 :BAN00072: 72 0.514935 0.605632 0.00000000 :BAN00073: 73 0.536176 0.632621 0.00000000 :BAN00074: 74 0.546189 0.634949 0.00000000 :BAN00075: 75 0.585719 0.694686 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.210780 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3514 0.0263 2.1512 2.1552 2.1231 1.1487 1.0670 1.0436 1.1087 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3675 0.2890 5.2757 0.4247 0.0201 0.3307 VXX VYY VZZ UP TO R :VZZ001: -0.98793 0.48218 0.50575 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.922377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0711 0.0263 2.1548 2.1502 2.1206 1.4406 1.2828 1.5104 1.3954 1.4418 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2550 0.3636 0.2897 6.9954 0.4006 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.45640 -0.83100 1.28740 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809513 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0170 0.0103 0.5281 0.5271 0.5297 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5674 0.2904 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20162 2.69893 0.43979 -0.23817 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057322 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2032 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1899 0.2852 0.1979 0.3432 0.0230 0.3950 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80707 -0.82150 4.40687 4.40020 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.875339711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137815027 Ry :2S 001: 2S -59.077692268 Ry :2PP001: 2P* -50.878988466 Ry :2P 001: 2P -49.963845397 Ry :3S 001: 3S -5.841878764 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137893008 Ry :2S 002: 2S -59.077799938 Ry :2PP002: 2P* -50.879091559 Ry :2P 002: 2P -49.963948893 Ry :3S 002: 3S -5.842033575 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.654 388.654 0.204 0.000 :1S 003: 1S -858.597216547 Ry :2S 003: 2S -108.076715785 Ry :2PP003: 2P* -96.557226599 Ry :2P 003: 2P -93.875457861 Ry :3S 003: 3S -12.950612751 Ry :3PP003: 3P* -9.080197567 Ry :3P 003: 3P -8.710199602 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446133843 Ry :2S 004: 2S -430.952314482 Ry :2PP004: 2P* -406.070259449 Ry :2P 004: 2P -378.049029377 Ry :3S 004: 3S -90.137145506 Ry :3PP004: 3P* -79.674704474 Ry :3P 004: 3P -74.261237524 Ry :3DD004: 3D* -55.838106392 Ry :3D 004: 3D -54.682809879 Ry :4S 004: 4S -16.849493293 Ry :4PP004: 4P* -13.045987558 Ry :4P 004: 4P -11.908500192 Ry :4DD004: 4D* -5.687194267 Ry :4D 004: 4D -5.494093773 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.096923 0.000000 14798.379750 14804.476673 :RTO002: 2 6.097782 0.000000 14798.378848 14804.476631 :RTO003: 3 40.489182 0.000000 34820.814047 34861.303229 :RTO004: 4 272.514332 0.000000 320142.201212 320414.715544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3824338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093355 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93942 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4430587 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0000282 for atom 1 spin 1) 0.0000170 :BIG check (qbig,qrms,qtot) 0.941D-05 0.128D-04 0.170D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65664 DISTAN 0.344D-04 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.180D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.338D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Bounds 0.400D+00 0.200D+00 0.276D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.385 RED 0.329 PRED 0.410 NEXT 0.363 :INFO : DMIXM and Projections 0.200D+00 0.363D+00 :DIRP : |BROYD|= 0.401D-04 |PRATT|= 0.187D-04 ANGLE= 36.9 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.913D-04 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4430338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521527 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093414 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95516283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.147 -65.147 -0.109 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.109 0.000 -65.147 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.109000000 0.000000000 -65.147000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95344 *10**21 V / m**2 V20 TOT/SRF= 0.82570 -0.02748 V22 TOT/SRF= -0.30002 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77674 0.00000 0.00000 -0.77674 0.00000 0.00000 0.00000 -0.17670 0.00000 0.00000 -0.17670 0.00000 0.00000 0.00000 0.95344 0.00000 0.00000 0.95344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62935 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.94265 *10**21 V / m**2 V20 TOT/SRF= 0.81636 -0.02746 V22 TOT/SRF= -0.24868 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72001 0.00000 0.00000 -0.72001 0.00000 0.00000 0.00000 -0.22264 0.00000 0.00000 -0.22264 0.00000 0.00000 0.00000 0.94265 0.00000 0.00000 0.94265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52763 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44708 *10**21 V / m**2 V20 TOT/SRF= -0.19702 0.00137 V22 TOT/SRF= -0.33310 -0.00616 V22M TOT/SRF= 0.01225 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21935 0.01225 0.00000 -0.21958 0.00000 0.00000 0.01225 0.44685 0.00000 0.00000 0.44708 0.00000 0.00000 0.00000 -0.22750 0.00000 0.00000 -0.22750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0184 0.0000 -0.0184 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.01773 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86381 *10**21 V / m**2 V20 TOT/SRF= 3.83236 0.02142 V22 TOT/SRF= -6.65120 -0.03691 V22M TOT/SRF= -0.00480 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86381 -0.00480 0.00000 -8.86381 0.00000 0.00000 -0.00480 4.43858 0.00000 0.00000 4.43858 0.00000 0.00000 0.00000 4.42523 0.00000 0.00000 4.42523 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.853 -453.853 -0.357 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756662E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754273E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448520E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448520E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173487E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173487E-04 :DEN : DENSITY INTEGRALS = -24452.68161042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35823 -0.35823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13691 -0.35823 -0.77868 v5,v5c,v5x -1.13691 -0.35823 -0.77868 :VZERY:v0,v0c,v0x -1.41471 -0.60466 -0.81005 v5,v5c,v5x -1.41471 -0.60466 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835827 -3.3829540 -3.3820884 -3.3814569 -3.3778006 :EIG00006: -3.3773175 -3.3762908 -3.3758083 -3.3727755 -3.3721901 :EIG00011: -3.3721821 -3.3716464 -2.0352619 -2.0351863 -2.0350704 :EIG00016: -2.0350449 -2.0350384 -2.0349687 -2.0349075 -2.0349001 :EIG00021: -2.0348921 -2.0348859 -2.0346692 -2.0346666 -2.0341750 :EIG00026: -2.0341648 -2.0340964 -2.0339606 -2.0339086 -2.0338637 :EIG00031: -2.0337858 -2.0337667 -1.4877214 -1.4781776 -0.4304205 :EIG00036: -0.4298776 -0.4248279 -0.3853005 -0.3796965 -0.3796905 :EIG00041: -0.3403497 -0.2403746 -0.2230308 -0.2031451 0.1560791 :EIG00046: 0.1724075 0.1827053 0.2750764 0.2870527 0.2882308 :EIG00051: 0.2964281 0.2998484 0.3261559 0.3393570 0.3553828 :EIG00056: 0.3555759 0.3711226 0.3719765 0.3842227 0.3887816 :EIG00061: 0.4296812 0.4322494 0.4346147 0.4411774 0.4533805 :EIG00066: 0.4551123 0.4727414 0.4738962 0.4927967 0.4936915 :EIG00071: 0.5149549 0.5365530 0.5462458 0.5890679 0.6946866 :EIG00076: 0.7008266 0.7016645 0.7547289 0.7676314 0.8238150 :EIG00081: 0.8288923 0.8546814 0.8799446 0.9349388 0.9351672 :EIG00086: 0.9378266 0.9412201 0.9524051 0.9733176 0.9814223 :EIG00091: 1.0281349 1.1001945 1.1002910 1.1033251 1.1061123 :EIG00096: 1.1247864 1.1341424 1.1543819 1.1552754 1.1570112 :EIG00101: 1.1604364 1.1627657 1.1627941 1.1750254 1.1784840 :EIG00106: 1.1814348 1.1895122 1.2089331 1.2091684 1.2385048 :EIG00111: 1.2613005 1.2734087 1.3136762 1.3783677 1.3783826 :EIG00116: 1.4458009 1.4473283 1.4830181 1.5013218 1.5068037 :EIG00121: 1.5105742 1.5315759 1.5432462 1.5617113 1.5619944 :EIG00126: 1.5641775 1.6012986 1.6148554 1.6349254 1.6405938 :EIG00131: 1.7246445 1.7318421 1.7614524 1.7970258 1.8700598 :EIG00136: 1.8810662 1.9245806 1.9363991 1.9380828 1.9989754 :EIG00141: 1.9991176 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387616 0.417963 2.00000000 :BAN00061: 61 0.400331 0.432740 2.00000000 :BAN00062: 62 0.414627 0.435763 2.00000000 :BAN00063: 63 0.416879 0.449575 2.00000000 :BAN00064: 64 0.417970 0.454798 2.00000000 :BAN00065: 65 0.425911 0.470164 2.00000000 :BAN00066: 66 0.427380 0.472833 2.00000000 :BAN00067: 67 0.437344 0.480305 2.00000000 :BAN00068: 68 0.437997 0.496297 1.93472256 :BAN00069: 69 0.478576 0.570498 0.06340618 :BAN00070: 70 0.484015 0.575327 0.00187126 :BAN00071: 71 0.508728 0.599441 0.00000000 :BAN00072: 72 0.514938 0.605633 0.00000000 :BAN00073: 73 0.536178 0.632623 0.00000000 :BAN00074: 74 0.546192 0.634950 0.00000000 :BAN00075: 75 0.585721 0.694687 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.210774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4295 5.3514 0.0263 2.1512 2.1552 2.1231 1.1487 1.0670 1.0436 1.1087 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3088 0.2531 0.3675 0.2890 5.2757 0.4247 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.98889 0.48326 0.50564 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.922350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4256 7.0710 0.0263 2.1548 2.1502 2.1206 1.4406 1.2828 1.5104 1.3954 1.4418 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2550 0.3636 0.2897 6.9953 0.4006 0.0201 0.3289 VXX VYY VZZ UP TO R :VZZ002: -0.45512 -0.83211 1.28723 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.809517 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.584910.0170 0.0103 0.5281 0.5271 0.5297 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5674 0.2904 0.0573 0.3937 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.20160 2.69895 0.43979 -0.23819 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.057321 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2032 0.0240 1.6553 1.6431 1.6432 0.0440 0.0405 0.0467 0.0458 0.0261 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0349 0.2806 0.1899 0.2852 0.1979 0.3432 0.0230 0.3950 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80706 -0.82152 4.40691 4.40015 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.875234601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1838606544 = 26.5380976956 sum_i Sigma_oo(i)*n(i)/2= 83.1610880874 *n/2= 83.368222758 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0594751416 = 26.5257935628 sum_i Sigma_oo(i)*n(i)/2= 82.9169808743 *n/2= 83.2965329727 :EORB -1.23792600598 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137811651 Ry :2S 001: 2S -59.077687441 Ry :2PP001: 2P* -50.878983781 Ry :2P 001: 2P -49.963840702 Ry :3S 001: 3S -5.841875746 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137891675 Ry :2S 002: 2S -59.077796256 Ry :2PP002: 2P* -50.879088182 Ry :2P 002: 2P -49.963945491 Ry :3S 002: 3S -5.842029608 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.685 388.684 0.232 0.000 :1S 003: 1S -858.597225398 Ry :2S 003: 2S -108.076722875 Ry :2PP003: 2P* -96.557234047 Ry :2P 003: 2P -93.875465262 Ry :3S 003: 3S -12.950614920 Ry :3PP003: 3P* -9.080199716 Ry :3P 003: 3P -8.710201664 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446122812 Ry :2S 004: 2S -430.952304165 Ry :2PP004: 2P* -406.070248985 Ry :2P 004: 2P -378.049018963 Ry :3S 004: 3S -90.137136580 Ry :3PP004: 3P* -79.674695473 Ry :3P 004: 3P -74.261228607 Ry :3DD004: 3D* -55.838097266 Ry :3D 004: 3D -54.682800781 Ry :4S 004: 4S -16.849486883 Ry :4PP004: 4P* -13.045981278 Ry :4P 004: 4P -11.908494077 Ry :4DD004: 4D* -5.687188528 Ry :4D 004: 4D -5.494088090 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.096929 0.000000 14798.379726 14804.476655 :RTO002: 2 6.097784 0.000000 14798.378862 14804.476646 :RTO003: 3 40.489180 0.000000 34820.814195 34861.303375 :RTO004: 4 272.514161 0.000000 320142.200871 320414.715032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3824866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.93943 1.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4430338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521527 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093414 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0000179 for atom 2 spin 1) 0.0000085 :BIG check (qbig,qrms,qtot) 0.596D-05 0.745D-05 0.847D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65666 DISTAN 0.217D-04 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.998D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.343D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Bounds 0.357D+00 0.200D+00 0.282D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.433 RED 0.560 PRED 0.363 NEXT 0.355 :INFO : DMIXM and Projections 0.200D+00 0.355D+00 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.120D-04 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.519D-04 |PRATT|= 0.511D-04 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4430409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521524 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093406 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95515508 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.169 -65.169 -0.125 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.125 0.000 -65.169 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.125000000 0.000000000 -65.169000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95333 *10**21 V / m**2 V20 TOT/SRF= 0.82561 -0.02748 V22 TOT/SRF= -0.29977 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77643 0.00000 0.00000 -0.77643 0.00000 0.00000 0.00000 -0.17689 0.00000 0.00000 -0.17689 0.00000 0.00000 0.00000 0.95333 0.00000 0.00000 0.95333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62889 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.94264 *10**21 V / m**2 V20 TOT/SRF= 0.81635 -0.02746 V22 TOT/SRF= -0.24912 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72044 0.00000 0.00000 -0.72044 0.00000 0.00000 0.00000 -0.22220 0.00000 0.00000 -0.22220 0.00000 0.00000 0.00000 0.94264 0.00000 0.00000 0.94264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52857 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44722 *10**21 V / m**2 V20 TOT/SRF= -0.19700 0.00137 V22 TOT/SRF= -0.33326 -0.00616 V22M TOT/SRF= 0.01219 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21953 0.01219 0.00000 -0.21975 0.00000 0.00000 0.01219 0.44700 0.00000 0.00000 0.44722 0.00000 0.00000 0.00000 -0.22747 0.00000 0.00000 -0.22747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0183 0.0000 -0.0183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.01727 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86392 *10**21 V / m**2 V20 TOT/SRF= 3.83239 0.02142 V22 TOT/SRF= -6.65128 -0.03691 V22M TOT/SRF= -0.00472 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86392 -0.00472 0.00000 -8.86392 0.00000 0.00000 -0.00472 4.43865 0.00000 0.00000 4.43866 0.00000 0.00000 0.00000 4.42526 0.00000 0.00000 4.42526 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.860 -453.859 -0.359 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754297E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448538E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173469E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173469E-04 :DEN : DENSITY INTEGRALS = -24452.68174081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35823 -0.35823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13691 -0.35823 -0.77868 v5,v5c,v5x -1.13691 -0.35823 -0.77868 :VZERY:v0,v0c,v0x -1.41471 -0.60466 -0.81005 v5,v5c,v5x -1.41471 -0.60466 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835823 -3.3829536 -3.3820876 -3.3814560 -3.3778002 :EIG00006: -3.3773170 -3.3762900 -3.3758075 -3.3727749 -3.3721895 :EIG00011: -3.3721814 -3.3716457 -2.0352622 -2.0351866 -2.0350707 :EIG00016: -2.0350452 -2.0350387 -2.0349691 -2.0349078 -2.0349004 :EIG00021: -2.0348924 -2.0348862 -2.0346696 -2.0346669 -2.0341753 :EIG00026: -2.0341651 -2.0340967 -2.0339609 -2.0339090 -2.0338640 :EIG00031: -2.0337861 -2.0337670 -1.4877206 -1.4781768 -0.4304198 :EIG00036: -0.4298768 -0.4248274 -0.3852999 -0.3796957 -0.3796899 :EIG00041: -0.3403493 -0.2403742 -0.2230304 -0.2031446 0.1560796 :EIG00046: 0.1724081 0.1827058 0.2750770 0.2870532 0.2882314 :EIG00051: 0.2964286 0.2998489 0.3261565 0.3393575 0.3553832 :EIG00056: 0.3555764 0.3711233 0.3719770 0.3842235 0.3887820 :EIG00061: 0.4296818 0.4322499 0.4346153 0.4411780 0.4533810 :EIG00066: 0.4551130 0.4727420 0.4738968 0.4927972 0.4936921 :EIG00071: 0.5149556 0.5365537 0.5462463 0.5890683 0.6946871 :EIG00076: 0.7008271 0.7016651 0.7547293 0.7676319 0.8238155 :EIG00081: 0.8288929 0.8546819 0.8799451 0.9349393 0.9351677 :EIG00086: 0.9378271 0.9412206 0.9524056 0.9733181 0.9814228 :EIG00091: 1.0281356 1.1001955 1.1002919 1.1033257 1.1061128 :EIG00096: 1.1247874 1.1341434 1.1543831 1.1552764 1.1570122 :EIG00101: 1.1604374 1.1627667 1.1627950 1.1750259 1.1784850 :EIG00106: 1.1814360 1.1895133 1.2089335 1.2091689 1.2385058 :EIG00111: 1.2613010 1.2734091 1.3136767 1.3783685 1.3783833 :EIG00116: 1.4458015 1.4473288 1.4830186 1.5013222 1.5068044 :EIG00121: 1.5105747 1.5315764 1.5432468 1.5617122 1.5619952 :EIG00126: 1.5641780 1.6012991 1.6148563 1.6349258 1.6405944 :EIG00131: 1.7246450 1.7318428 1.7614529 1.7970263 1.8700602 :EIG00136: 1.8810667 1.9245813 1.9363997 1.9380833 1.9989759 :EIG00141: 1.9991181 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387616 0.417964 2.00000000 :BAN00061: 61 0.400331 0.432741 2.00000000 :BAN00062: 62 0.414628 0.435764 2.00000000 :BAN00063: 63 0.416879 0.449575 2.00000000 :BAN00064: 64 0.417971 0.454798 2.00000000 :BAN00065: 65 0.425912 0.470165 2.00000000 :BAN00066: 66 0.427381 0.472833 2.00000000 :BAN00067: 67 0.437344 0.480305 2.00000000 :BAN00068: 68 0.437998 0.496298 1.93472246 :BAN00069: 69 0.478576 0.570499 0.06340635 :BAN00070: 70 0.484016 0.575328 0.00187119 :BAN00071: 71 0.508729 0.599442 0.00000000 :BAN00072: 72 0.514939 0.605634 0.00000000 :BAN00073: 73 0.536179 0.632623 0.00000000 :BAN00074: 74 0.546193 0.634951 0.00000000 :BAN00075: 75 0.585721 0.694687 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3475 0.0263 2.1513 2.1554 2.1232 1.1442 1.0667 1.0427 1.1064 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2718 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87396 0.30871 0.56525 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52905 -0.66653 1.19559 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2863 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25191 2.65221 0.46159 -0.20967 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058249 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80287 -0.83074 4.40732 4.39555 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.870363861 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137810988 Ry :2S 001: 2S -59.077686092 Ry :2PP001: 2P* -50.878982510 Ry :2P 001: 2P -49.963839424 Ry :3S 001: 3S -5.841874662 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137893753 Ry :2S 002: 2S -59.077797262 Ry :2PP002: 2P* -50.879089346 Ry :2P 002: 2P -49.963946641 Ry :3S 002: 3S -5.842029373 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.688 388.688 0.234 0.000 :1S 003: 1S -858.597227428 Ry :2S 003: 2S -108.076724438 Ry :2PP003: 2P* -96.557235702 Ry :2P 003: 2P -93.875466905 Ry :3S 003: 3S -12.950615292 Ry :3PP003: 3P* -9.080200083 Ry :3P 003: 3P -8.710202009 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446120876 Ry :2S 004: 2S -430.952302245 Ry :2PP004: 2P* -406.070247065 Ry :2P 004: 2P -378.049017044 Ry :3S 004: 3S -90.137134653 Ry :3PP004: 3P* -79.674693545 Ry :3P 004: 3P -74.261226682 Ry :3DD004: 3D* -55.838095339 Ry :3D 004: 3D -54.682798854 Ry :4S 004: 4S -16.849485252 Ry :4PP004: 4P* -13.045979671 Ry :4P 004: 4P -11.908492497 Ry :4DD004: 4D* -5.687187018 Ry :4D 004: 4D -5.494086590 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098532 0.000000 14798.379726 14804.478258 :RTO002: 2 6.099217 0.000000 14798.378893 14804.478110 :RTO003: 3 40.492357 0.000000 34820.814232 34861.306589 :RTO004: 4 272.517986 0.000000 320142.200838 320414.718824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3940374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0678166 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0640788 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101732 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01017 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4430409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521524 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093406 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090246 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007831 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005031 :DIS : CHARGE DISTANCE ( 0.0116842 for atom 1 spin 1) 0.0045556 :BIG check (qbig,qrms,qtot) 0.389D-02 0.468D-02 0.456D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65670 DISTAN 0.227D-01 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.592D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.336D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Bounds 0.100D+00 0.200D+00 0.202D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.364 RED ****** PRED 0.355 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.496D-02 :DIRP : |BROYD|= 0.234D-03 |PRATT|= 0.615D-02 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.564D-03 |PRATT|= 0.160D-01 ANGLE= 79.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4429830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552269 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95486882 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.171 -65.171 -0.125 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.125 0.000 -65.171 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.125000000 0.000000000 -65.171000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51438E+00 :EFG001: EFG = 0.95323 *10**21 V / m**2 V20 TOT/SRF= 0.82552 -0.02749 V22 TOT/SRF= -0.30197 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77859 0.00000 0.00000 -0.77859 0.00000 0.00000 0.00000 -0.17464 0.00000 0.00000 -0.17464 0.00000 0.00000 0.00000 0.95323 0.00000 0.00000 0.95323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.63358 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51429E+00 :EFG002: EFG = 0.94137 *10**21 V / m**2 V20 TOT/SRF= 0.81525 -0.02747 V22 TOT/SRF= -0.24587 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71656 0.00000 0.00000 -0.71656 0.00000 0.00000 0.00000 -0.22482 0.00000 0.00000 -0.22482 0.00000 0.00000 0.00000 0.94137 0.00000 0.00000 0.94137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52236 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29514E+00 :EFG003: EFG = 0.44550 *10**21 V / m**2 V20 TOT/SRF= -0.19695 0.00136 V22 TOT/SRF= -0.33157 -0.00615 V22M TOT/SRF= 0.01229 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21786 0.01229 0.00000 -0.21809 0.00000 0.00000 0.01229 0.44528 0.00000 0.00000 0.44550 0.00000 0.00000 0.00000 -0.22741 0.00000 0.00000 -0.22741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0185 0.0000 -0.0185 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.02093 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86324 *10**21 V / m**2 V20 TOT/SRF= 3.83231 0.02142 V22 TOT/SRF= -6.65065 -0.03691 V22M TOT/SRF= -0.00507 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86324 -0.00507 0.00000 -8.86324 0.00000 0.00000 -0.00507 4.43806 0.00000 0.00000 4.43807 0.00000 0.00000 0.00000 4.42518 0.00000 0.00000 4.42518 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.822 -453.822 -0.253 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754030E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448310E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173740E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173740E-04 :DEN : DENSITY INTEGRALS = -24452.67860115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35822 -0.35822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13691 -0.35822 -0.77869 v5,v5c,v5x -1.13691 -0.35822 -0.77869 :VZERY:v0,v0c,v0x -1.41471 -0.60466 -0.81005 v5,v5c,v5x -1.41471 -0.60466 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19290 -0.65711 v5,v5c,v5x -0.46421 0.19290 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835848 -3.3829560 -3.3820919 -3.3814604 -3.3778027 :EIG00006: -3.3773195 -3.3762936 -3.3758111 -3.3727743 -3.3721889 :EIG00011: -3.3721805 -3.3716447 -2.0352787 -2.0352034 -2.0350872 :EIG00016: -2.0350617 -2.0350553 -2.0349853 -2.0349243 -2.0349169 :EIG00021: -2.0349092 -2.0349030 -2.0346858 -2.0346831 -2.0341915 :EIG00026: -2.0341814 -2.0341130 -2.0339772 -2.0339257 -2.0338808 :EIG00031: -2.0338029 -2.0337837 -1.4877213 -1.4781775 -0.4304206 :EIG00036: -0.4298780 -0.4248288 -0.3853003 -0.3796968 -0.3796905 :EIG00041: -0.3403571 -0.2403829 -0.2230392 -0.2031522 0.1560743 :EIG00046: 0.1724025 0.1827003 0.2750721 0.2870493 0.2882271 :EIG00051: 0.2964221 0.2998434 0.3261520 0.3393521 0.3553778 :EIG00056: 0.3555709 0.3711204 0.3719757 0.3842214 0.3887796 :EIG00061: 0.4296806 0.4322424 0.4346151 0.4411746 0.4533791 :EIG00066: 0.4551106 0.4727387 0.4738929 0.4927942 0.4936889 :EIG00071: 0.5149512 0.5365504 0.5462437 0.5890664 0.6946804 :EIG00076: 0.7008219 0.7016596 0.7547243 0.7676288 0.8238130 :EIG00081: 0.8288901 0.8546791 0.8799410 0.9349367 0.9351651 :EIG00086: 0.9378232 0.9412168 0.9524037 0.9733151 0.9814186 :EIG00091: 1.0281329 1.1001927 1.1002893 1.1033249 1.1061097 :EIG00096: 1.1247848 1.1341410 1.1543806 1.1552739 1.1570101 :EIG00101: 1.1604348 1.1627640 1.1627924 1.1750237 1.1784830 :EIG00106: 1.1814340 1.1895107 1.2089282 1.2091634 1.2385023 :EIG00111: 1.2612957 1.2734035 1.3136722 1.3783641 1.3783790 :EIG00116: 1.4457957 1.4473238 1.4830130 1.5013170 1.5068003 :EIG00121: 1.5105691 1.5315713 1.5432413 1.5617081 1.5619912 :EIG00126: 1.5641725 1.6012937 1.6148526 1.6349204 1.6405886 :EIG00131: 1.7246410 1.7318388 1.7614493 1.7970213 1.8700565 :EIG00136: 1.8810623 1.9245761 1.9363941 1.9380793 1.9989724 :EIG00141: 1.9991146 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387613 0.417962 2.00000000 :BAN00061: 61 0.400328 0.432740 2.00000000 :BAN00062: 62 0.414629 0.435762 2.00000000 :BAN00063: 63 0.416877 0.449573 2.00000000 :BAN00064: 64 0.417968 0.454796 2.00000000 :BAN00065: 65 0.425910 0.470161 2.00000000 :BAN00066: 66 0.427379 0.472830 2.00000000 :BAN00067: 67 0.437342 0.480302 2.00000000 :BAN00068: 68 0.437997 0.496294 1.93471769 :BAN00069: 69 0.478572 0.570496 0.06341030 :BAN00070: 70 0.484013 0.575324 0.00187201 :BAN00071: 71 0.508725 0.599438 0.00000000 :BAN00072: 72 0.514935 0.605629 0.00000000 :BAN00073: 73 0.536177 0.632619 0.00000000 :BAN00074: 74 0.546189 0.634947 0.00000000 :BAN00075: 75 0.585718 0.694680 0.00000000 Energy to separate low and high energystates: 0.10607 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3474 0.0263 2.1513 2.1554 2.1232 1.1441 1.0667 1.0427 1.1064 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2718 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87273 0.30657 0.56615 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.53135 -0.66513 1.19648 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811148 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0345 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25214 2.65219 0.46173 -0.20959 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058246 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80278 -0.83075 4.40722 4.39556 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.871337748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137811003 Ry :2S 001: 2S -59.077686512 Ry :2PP001: 2P* -50.878982875 Ry :2P 001: 2P -49.963839793 Ry :3S 001: 3S -5.841875536 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137892320 Ry :2S 002: 2S -59.077798654 Ry :2PP002: 2P* -50.879090348 Ry :2P 002: 2P -49.963947676 Ry :3S 002: 3S -5.842032198 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.662 388.662 0.169 0.000 :1S 003: 1S -858.597248933 Ry :2S 003: 2S -108.076744858 Ry :2PP003: 2P* -96.557256318 Ry :2P 003: 2P -93.875487494 Ry :3S 003: 3S -12.950632341 Ry :3PP003: 3P* -9.080217053 Ry :3P 003: 3P -8.710218890 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446135086 Ry :2S 004: 2S -430.952314738 Ry :2PP004: 2P* -406.070259924 Ry :2P 004: 2P -378.049029778 Ry :3S 004: 3S -90.137143858 Ry :3PP004: 3P* -79.674702920 Ry :3P 004: 3P -74.261235880 Ry :3DD004: 3D* -55.838105003 Ry :3D 004: 3D -54.682808458 Ry :4S 004: 4S -16.849490018 Ry :4PP004: 4P* -13.045984255 Ry :4P 004: 4P -11.908496836 Ry :4DD004: 4D* -5.687190868 Ry :4D 004: 4D -5.494090364 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098521 0.000000 14798.379703 14804.478224 :RTO002: 2 6.099196 0.000000 14798.378844 14804.478040 :RTO003: 3 40.492544 0.000000 34820.814355 34861.306899 :RTO004: 4 272.517976 0.000000 320142.201480 320414.719456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3940520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0677674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0640789 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101962 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01017 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4429830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552269 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004863 :DIS : CHARGE DISTANCE ( 0.0116366 for atom 1 spin 1) 0.0045502 :BIG check (qbig,qrms,qtot) 0.388D-02 0.467D-02 0.455D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65635 DISTAN 0.227D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.591D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.330D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Bounds 0.100D+00 0.200D+00 0.421D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.303 RED 0.997 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.237D-02 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.603D-02 ANGLE= 148.7 DEGREES :DIRB : |BROYD|= 0.552D-03 |PRATT|= 0.159D-01 ANGLE= 101.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4430371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524248 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521524 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093419 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95485690 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.160 -65.160 -0.084 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.084 0.000 -65.160 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.084000000 0.000000000 -65.160000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95369 *10**21 V / m**2 V20 TOT/SRF= 0.82592 -0.02748 V22 TOT/SRF= -0.29903 -0.00123 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77588 0.00000 0.00000 -0.77588 0.00000 0.00000 0.00000 -0.17781 0.00000 0.00000 -0.17781 0.00000 0.00000 0.00000 0.95369 0.00000 0.00000 0.95369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62710 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.94266 *10**21 V / m**2 V20 TOT/SRF= 0.81637 -0.02746 V22 TOT/SRF= -0.25013 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72146 0.00000 0.00000 -0.72146 0.00000 0.00000 0.00000 -0.22120 0.00000 0.00000 -0.22120 0.00000 0.00000 0.00000 0.94266 0.00000 0.00000 0.94266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.53069 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44714 *10**21 V / m**2 V20 TOT/SRF= -0.19685 0.00137 V22 TOT/SRF= -0.33327 -0.00616 V22M TOT/SRF= 0.01199 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21962 0.01199 0.00000 -0.21983 0.00000 0.00000 0.01199 0.44692 0.00000 0.00000 0.44714 0.00000 0.00000 0.00000 -0.22731 0.00000 0.00000 -0.22731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0180 0.0000 -0.0180 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.01672 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17465E+00 :EFG004: EFG = -8.86404 *10**21 V / m**2 V20 TOT/SRF= 3.83249 0.02142 V22 TOT/SRF= -6.65135 -0.03691 V22M TOT/SRF= -0.00454 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86404 -0.00454 0.00000 -8.86404 0.00000 0.00000 -0.00454 4.43866 0.00000 0.00000 4.43866 0.00000 0.00000 0.00000 4.42538 0.00000 0.00000 4.42538 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.941 -453.941 -0.371 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448518E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173511E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173511E-04 :DEN : DENSITY INTEGRALS = -24452.68176093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35823 -0.35823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13692 -0.35823 -0.77868 v5,v5c,v5x -1.13692 -0.35823 -0.77868 :VZERY:v0,v0c,v0x -1.41471 -0.60466 -0.81005 v5,v5c,v5x -1.41471 -0.60466 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835855 -3.3829568 -3.3820899 -3.3814583 -3.3778034 :EIG00006: -3.3773202 -3.3762925 -3.3758100 -3.3727785 -3.3721931 :EIG00011: -3.3721849 -3.3716492 -2.0352646 -2.0351891 -2.0350731 :EIG00016: -2.0350476 -2.0350411 -2.0349716 -2.0349103 -2.0349030 :EIG00021: -2.0348949 -2.0348887 -2.0346721 -2.0346695 -2.0341778 :EIG00026: -2.0341676 -2.0340991 -2.0339634 -2.0339115 -2.0338664 :EIG00031: -2.0337886 -2.0337695 -1.4877160 -1.4781722 -0.4304161 :EIG00036: -0.4298724 -0.4248247 -0.3852968 -0.3796911 -0.3796859 :EIG00041: -0.3403500 -0.2403745 -0.2230310 -0.2031446 0.1560783 :EIG00046: 0.1724082 0.1827044 0.2750757 0.2870509 0.2882294 :EIG00051: 0.2964293 0.2998483 0.3261539 0.3393564 0.3553816 :EIG00056: 0.3555749 0.3711208 0.3719745 0.3842213 0.3887791 :EIG00061: 0.4296803 0.4322499 0.4346128 0.4411763 0.4533775 :EIG00066: 0.4551101 0.4727397 0.4738955 0.4927947 0.4936900 :EIG00071: 0.5149528 0.5365516 0.5462436 0.5890708 0.6946871 :EIG00076: 0.7008264 0.7016644 0.7547293 0.7676317 0.8238167 :EIG00081: 0.8288936 0.8546813 0.8799437 0.9349405 0.9351688 :EIG00086: 0.9378288 0.9412221 0.9524089 0.9733192 0.9814219 :EIG00091: 1.0281391 1.1002003 1.1002965 1.1033293 1.1061125 :EIG00096: 1.1247919 1.1341485 1.1543891 1.1552801 1.1570177 :EIG00101: 1.1604422 1.1627711 1.1627994 1.1750281 1.1784905 :EIG00106: 1.1814421 1.1895190 1.2089335 1.2091689 1.2385099 :EIG00111: 1.2613021 1.2734095 1.3136783 1.3783705 1.3783851 :EIG00116: 1.4458029 1.4473287 1.4830188 1.5013217 1.5068057 :EIG00121: 1.5105744 1.5315767 1.5432476 1.5617146 1.5619975 :EIG00126: 1.5641768 1.6012986 1.6148589 1.6349247 1.6405931 :EIG00131: 1.7246456 1.7318444 1.7614531 1.7970257 1.8700599 :EIG00136: 1.8810665 1.9245831 1.9364002 1.9380837 1.9989756 :EIG00141: 1.9991177 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387613 0.417962 2.00000000 :BAN00061: 61 0.400329 0.432738 2.00000000 :BAN00062: 62 0.414624 0.435762 2.00000000 :BAN00063: 63 0.416877 0.449573 2.00000000 :BAN00064: 64 0.417967 0.454795 2.00000000 :BAN00065: 65 0.425909 0.470162 2.00000000 :BAN00066: 66 0.427378 0.472831 2.00000000 :BAN00067: 67 0.437342 0.480302 2.00000000 :BAN00068: 68 0.437995 0.496296 1.93471879 :BAN00069: 69 0.478575 0.570499 0.06340994 :BAN00070: 70 0.484014 0.575328 0.00187126 :BAN00071: 71 0.508727 0.599442 0.00000000 :BAN00072: 72 0.514936 0.605633 0.00000000 :BAN00073: 73 0.536176 0.632622 0.00000000 :BAN00074: 74 0.546191 0.634950 0.00000000 :BAN00075: 75 0.585719 0.694687 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3475 0.0263 2.1513 2.1554 2.1232 1.1442 1.0667 1.0427 1.1065 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2718 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87439 0.30967 0.56471 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52824 -0.66718 1.19542 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25183 2.65234 0.46157 -0.20974 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058239 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80288 -0.83077 4.40735 4.39552 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.870564091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137815719 Ry :2S 001: 2S -59.077688468 Ry :2PP001: 2P* -50.878985164 Ry :2P 001: 2P -49.963842055 Ry :3S 001: 3S -5.841877044 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137904489 Ry :2S 002: 2S -59.077804996 Ry :2PP002: 2P* -50.879097522 Ry :2P 002: 2P -49.963954779 Ry :3S 002: 3S -5.842033107 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.735 388.735 0.243 0.000 :1S 003: 1S -858.597236316 Ry :2S 003: 2S -108.076731660 Ry :2PP003: 2P* -96.557243258 Ry :2P 003: 2P -93.875474417 Ry :3S 003: 3S -12.950617984 Ry :3PP003: 3P* -9.080202754 Ry :3P 003: 3P -8.710204598 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446109875 Ry :2S 004: 2S -430.952291615 Ry :2PP004: 2P* -406.070236367 Ry :2P 004: 2P -378.049006369 Ry :3S 004: 3S -90.137124685 Ry :3PP004: 3P* -79.674683538 Ry :3P 004: 3P -74.261216722 Ry :3DD004: 3D* -55.838085273 Ry :3D 004: 3D -54.682788803 Ry :4S 004: 4S -16.849477009 Ry :4PP004: 4P* -13.045971533 Ry :4P 004: 4P -11.908484486 Ry :4DD004: 4D* -5.687179319 Ry :4D 004: 4D -5.494078937 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098554 0.000000 14798.379749 14804.478303 :RTO002: 2 6.099229 0.000000 14798.378992 14804.478221 :RTO003: 3 40.492364 0.000000 34820.814371 34861.306734 :RTO004: 4 272.517686 0.000000 320142.200615 320414.718301 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3939798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0678338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0641157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101682 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01018 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4430371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524248 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521524 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093419 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007762 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004964 :DIS : CHARGE DISTANCE ( 0.0116964 for atom 1 spin 1) 0.0045599 :BIG check (qbig,qrms,qtot) 0.390D-02 0.469D-02 0.456D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65671 DISTAN 0.228D-01 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.593D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Bounds 0.998D-01 0.200D+00 0.663D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.184 RED 1.004 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.998D-01 0.151D-02 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.582D-02 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.158D-01 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4429941 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093442 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552222 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95488078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.206 -65.206 -0.128 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.128 0.000 -65.206 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.128000000 0.000000000 -65.206000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95356 *10**21 V / m**2 V20 TOT/SRF= 0.82581 -0.02749 V22 TOT/SRF= -0.29993 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77671 0.00000 0.00000 -0.77671 0.00000 0.00000 0.00000 -0.17684 0.00000 0.00000 -0.17684 0.00000 0.00000 0.00000 0.95356 0.00000 0.00000 0.95356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62908 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51429E+00 :EFG002: EFG = 0.94253 *10**21 V / m**2 V20 TOT/SRF= 0.81626 -0.02746 V22 TOT/SRF= -0.24884 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72011 0.00000 0.00000 -0.72011 0.00000 0.00000 0.00000 -0.22242 0.00000 0.00000 -0.22242 0.00000 0.00000 0.00000 0.94253 0.00000 0.00000 0.94253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52803 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44702 *10**21 V / m**2 V20 TOT/SRF= -0.19693 0.00137 V22 TOT/SRF= -0.33310 -0.00616 V22M TOT/SRF= 0.01216 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21940 0.01216 0.00000 -0.21962 0.00000 0.00000 0.01216 0.44680 0.00000 0.00000 0.44702 0.00000 0.00000 0.00000 -0.22739 0.00000 0.00000 -0.22739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0182 0.0000 -0.0182 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.01738 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86381 *10**21 V / m**2 V20 TOT/SRF= 3.83238 0.02142 V22 TOT/SRF= -6.65118 -0.03691 V22M TOT/SRF= -0.00474 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86381 -0.00474 0.00000 -8.86381 0.00000 0.00000 -0.00474 4.43856 0.00000 0.00000 4.43856 0.00000 0.00000 0.00000 4.42525 0.00000 0.00000 4.42525 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.894 -453.894 -0.356 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754265E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448493E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448493E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173479E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173479E-04 :DEN : DENSITY INTEGRALS = -24452.68124728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35823 -0.35823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13691 -0.35823 -0.77868 v5,v5c,v5x -1.13691 -0.35823 -0.77868 :VZERY:v0,v0c,v0x -1.41471 -0.60466 -0.81005 v5,v5c,v5x -1.41471 -0.60466 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835838 -3.3829551 -3.3820894 -3.3814578 -3.3778017 :EIG00006: -3.3773186 -3.3762915 -3.3758090 -3.3727768 -3.3721914 :EIG00011: -3.3721827 -3.3716469 -2.0352652 -2.0351897 -2.0350738 :EIG00016: -2.0350483 -2.0350418 -2.0349722 -2.0349109 -2.0349035 :EIG00021: -2.0348956 -2.0348893 -2.0346727 -2.0346700 -2.0341784 :EIG00026: -2.0341682 -2.0340998 -2.0339640 -2.0339121 -2.0338671 :EIG00031: -2.0337892 -2.0337701 -1.4877199 -1.4781761 -0.4304195 :EIG00036: -0.4298764 -0.4248276 -0.3852998 -0.3796952 -0.3796894 :EIG00041: -0.3403517 -0.2403765 -0.2230328 -0.2031466 0.1560773 :EIG00046: 0.1724063 0.1827035 0.2750751 0.2870512 0.2882294 :EIG00051: 0.2964269 0.2998469 0.3261546 0.3393555 0.3553810 :EIG00056: 0.3555743 0.3711212 0.3719753 0.3842217 0.3887801 :EIG00061: 0.4296803 0.4322478 0.4346136 0.4411763 0.4533792 :EIG00066: 0.4551112 0.4727404 0.4738951 0.4927953 0.4936902 :EIG00071: 0.5149538 0.5365520 0.5462446 0.5890677 0.6946852 :EIG00076: 0.7008254 0.7016633 0.7547274 0.7676304 0.8238145 :EIG00081: 0.8288917 0.8546802 0.8799430 0.9349382 0.9351666 :EIG00086: 0.9378261 0.9412195 0.9524055 0.9733170 0.9814209 :EIG00091: 1.0281353 1.1001959 1.1002922 1.1033259 1.1061111 :EIG00096: 1.1247877 1.1341439 1.1543839 1.1552764 1.1570130 :EIG00101: 1.1604378 1.1627669 1.1627952 1.1750254 1.1784858 :EIG00106: 1.1814370 1.1895140 1.2089317 1.2091671 1.2385058 :EIG00111: 1.2612996 1.2734075 1.3136756 1.3783675 1.3783823 :EIG00116: 1.4458001 1.4473269 1.4830167 1.5013202 1.5068031 :EIG00121: 1.5105726 1.5315747 1.5432452 1.5617113 1.5619943 :EIG00126: 1.5641757 1.6012970 1.6148555 1.6349236 1.6405919 :EIG00131: 1.7246434 1.7318416 1.7614512 1.7970241 1.8700583 :EIG00136: 1.8810647 1.9245800 1.9363978 1.9380817 1.9989740 :EIG00141: 1.9991162 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387614 0.417962 2.00000000 :BAN00061: 61 0.400330 0.432739 2.00000000 :BAN00062: 62 0.414627 0.435762 2.00000000 :BAN00063: 63 0.416877 0.449574 2.00000000 :BAN00064: 64 0.417968 0.454796 2.00000000 :BAN00065: 65 0.425910 0.470163 2.00000000 :BAN00066: 66 0.427379 0.472831 2.00000000 :BAN00067: 67 0.437343 0.480303 2.00000000 :BAN00068: 68 0.437996 0.496296 1.93472117 :BAN00069: 69 0.478575 0.570498 0.06340736 :BAN00070: 70 0.484014 0.575326 0.00187147 :BAN00071: 71 0.508727 0.599440 0.00000000 :BAN00072: 72 0.514937 0.605632 0.00000000 :BAN00073: 73 0.536177 0.632621 0.00000000 :BAN00074: 74 0.546191 0.634949 0.00000000 :BAN00075: 75 0.585719 0.694685 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3474 0.0263 2.1513 2.1554 2.1232 1.1441 1.0667 1.0427 1.1064 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2718 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87375 0.30869 0.56506 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52928 -0.66634 1.19562 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25190 2.65236 0.46163 -0.20972 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058246 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80280 -0.83079 4.40729 4.39551 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.870630629 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137810754 Ry :2S 001: 2S -59.077685232 Ry :2PP001: 2P* -50.878981720 Ry :2P 001: 2P -49.963838628 Ry :3S 001: 3S -5.841874258 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137899390 Ry :2S 002: 2S -59.077802298 Ry :2PP002: 2P* -50.879094480 Ry :2P 002: 2P -49.963951766 Ry :3S 002: 3S -5.842032889 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.707 388.707 0.232 0.000 :1S 003: 1S -858.597232453 Ry :2S 003: 2S -108.076729054 Ry :2PP003: 2P* -96.557240405 Ry :2P 003: 2P -93.875471597 Ry :3S 003: 3S -12.950618460 Ry :3PP003: 3P* -9.080203240 Ry :3P 003: 3P -8.710205138 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446118903 Ry :2S 004: 2S -430.952300277 Ry :2PP004: 2P* -406.070245096 Ry :2P 004: 2P -378.049015075 Ry :3S 004: 3S -90.137132747 Ry :3PP004: 3P* -79.674691635 Ry :3P 004: 3P -74.261224778 Ry :3DD004: 3D* -55.838093422 Ry :3D 004: 3D -54.682796939 Ry :4S 004: 4S -16.849483574 Ry :4PP004: 4P* -13.045978011 Ry :4P 004: 4P -11.908490857 Ry :4DD004: 4D* -5.687185438 Ry :4D 004: 4D -5.494085019 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098534 0.000000 14798.379717 14804.478251 :RTO002: 2 6.099224 0.000000 14798.378925 14804.478149 :RTO003: 3 40.492373 0.000000 34820.814276 34861.306649 :RTO004: 4 272.517868 0.000000 320142.200810 320414.718679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3940393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0677764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0641261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101755 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01019 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4429941 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093442 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552222 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007807 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004962 :DIS : CHARGE DISTANCE ( 0.0116471 for atom 1 spin 1) 0.0045531 :BIG check (qbig,qrms,qtot) 0.388D-02 0.468D-02 0.455D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65657 DISTAN 0.227D-01 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.592D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Bounds 0.100D+00 0.200D+00 0.771D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.067 RED 0.998 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.130D-02 :DIRP : |BROYD|= 0.309D-04 |PRATT|= 0.561D-02 ANGLE= 139.5 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.158D-01 ANGLE= 98.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4430194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521549 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093406 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95486915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.187 -65.187 -0.124 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.124 0.000 -65.187 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.124000000 0.000000000 -65.187000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95330 *10**21 V / m**2 V20 TOT/SRF= 0.82558 -0.02749 V22 TOT/SRF= -0.30010 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77675 0.00000 0.00000 -0.77675 0.00000 0.00000 0.00000 -0.17655 0.00000 0.00000 -0.17655 0.00000 0.00000 0.00000 0.95330 0.00000 0.00000 0.95330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62960 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.94250 *10**21 V / m**2 V20 TOT/SRF= 0.81623 -0.02746 V22 TOT/SRF= -0.24867 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71993 0.00000 0.00000 -0.71993 0.00000 0.00000 0.00000 -0.22258 0.00000 0.00000 -0.22258 0.00000 0.00000 0.00000 0.94250 0.00000 0.00000 0.94250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52769 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44731 *10**21 V / m**2 V20 TOT/SRF= -0.19701 0.00137 V22 TOT/SRF= -0.33334 -0.00616 V22M TOT/SRF= 0.01224 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21960 0.01224 0.00000 -0.21982 0.00000 0.00000 0.01224 0.44708 0.00000 0.00000 0.44731 0.00000 0.00000 0.00000 -0.22748 0.00000 0.00000 -0.22748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0183 0.0000 -0.0183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.01713 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86387 *10**21 V / m**2 V20 TOT/SRF= 3.83234 0.02141 V22 TOT/SRF= -6.65127 -0.03691 V22M TOT/SRF= -0.00476 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86387 -0.00476 0.00000 -8.86387 0.00000 0.00000 -0.00476 4.43867 0.00000 0.00000 4.43867 0.00000 0.00000 0.00000 4.42520 0.00000 0.00000 4.42520 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.887 -453.887 -0.343 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754297E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448532E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173419E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173419E-04 :DEN : DENSITY INTEGRALS = -24452.68111200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35823 -0.35823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13691 -0.35823 -0.77868 v5,v5c,v5x -1.13691 -0.35823 -0.77868 :VZERY:v0,v0c,v0x -1.41471 -0.60466 -0.81005 v5,v5c,v5x -1.41471 -0.60466 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835837 -3.3829550 -3.3820895 -3.3814579 -3.3778016 :EIG00006: -3.3773185 -3.3762917 -3.3758092 -3.3727762 -3.3721908 :EIG00011: -3.3721825 -3.3716467 -2.0352665 -2.0351910 -2.0350751 :EIG00016: -2.0350496 -2.0350431 -2.0349735 -2.0349122 -2.0349048 :EIG00021: -2.0348968 -2.0348906 -2.0346740 -2.0346713 -2.0341797 :EIG00026: -2.0341695 -2.0341011 -2.0339653 -2.0339133 -2.0338683 :EIG00031: -2.0337905 -2.0337713 -1.4877193 -1.4781755 -0.4304187 :EIG00036: -0.4298758 -0.4248269 -0.3852990 -0.3796946 -0.3796887 :EIG00041: -0.3403516 -0.2403765 -0.2230329 -0.2031466 0.1560777 :EIG00046: 0.1724065 0.1827038 0.2750751 0.2870516 0.2882296 :EIG00051: 0.2964272 0.2998471 0.3261547 0.3393555 0.3553813 :EIG00056: 0.3555745 0.3711216 0.3719755 0.3842218 0.3887806 :EIG00061: 0.4296806 0.4322479 0.4346138 0.4411763 0.4533798 :EIG00066: 0.4551115 0.4727402 0.4738951 0.4927958 0.4936906 :EIG00071: 0.5149539 0.5365521 0.5462447 0.5890685 0.6946853 :EIG00076: 0.7008256 0.7016635 0.7547279 0.7676311 0.8238152 :EIG00081: 0.8288922 0.8546807 0.8799433 0.9349389 0.9351673 :EIG00086: 0.9378266 0.9412201 0.9524062 0.9733176 0.9814214 :EIG00091: 1.0281360 1.1001963 1.1002928 1.1033266 1.1061116 :EIG00096: 1.1247881 1.1341444 1.1543843 1.1552768 1.1570135 :EIG00101: 1.1604383 1.1627674 1.1627957 1.1750261 1.1784864 :EIG00106: 1.1814374 1.1895144 1.2089321 1.2091674 1.2385062 :EIG00111: 1.2613000 1.2734077 1.3136761 1.3783679 1.3783827 :EIG00116: 1.4458004 1.4473273 1.4830170 1.5013206 1.5068035 :EIG00121: 1.5105730 1.5315750 1.5432456 1.5617118 1.5619949 :EIG00126: 1.5641761 1.6012974 1.6148560 1.6349239 1.6405922 :EIG00131: 1.7246440 1.7318422 1.7614518 1.7970247 1.8700590 :EIG00136: 1.8810653 1.9245804 1.9363983 1.9380823 1.9989747 :EIG00141: 1.9991169 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387615 0.417962 2.00000000 :BAN00061: 61 0.400330 0.432740 2.00000000 :BAN00062: 62 0.414627 0.435762 2.00000000 :BAN00063: 63 0.416878 0.449574 2.00000000 :BAN00064: 64 0.417969 0.454797 2.00000000 :BAN00065: 65 0.425910 0.470163 2.00000000 :BAN00066: 66 0.427379 0.472831 2.00000000 :BAN00067: 67 0.437343 0.480304 2.00000000 :BAN00068: 68 0.437997 0.496296 1.93472211 :BAN00069: 69 0.478575 0.570498 0.06340651 :BAN00070: 70 0.484014 0.575327 0.00187138 :BAN00071: 71 0.508727 0.599441 0.00000000 :BAN00072: 72 0.514937 0.605633 0.00000000 :BAN00073: 73 0.536177 0.632621 0.00000000 :BAN00074: 74 0.546191 0.634949 0.00000000 :BAN00075: 75 0.585720 0.694685 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3475 0.0263 2.1513 2.1554 2.1232 1.1442 1.0667 1.0427 1.1064 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2718 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87357 0.30837 0.56520 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52949 -0.66621 1.19570 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0345 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25195 2.65224 0.46162 -0.20967 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058245 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80283 -0.83074 4.40729 4.39554 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000008 :SUM : SUM OF EIGENVALUES = -157.870651204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137811331 Ry :2S 001: 2S -59.077686501 Ry :2PP001: 2P* -50.878982910 Ry :2P 001: 2P -49.963839825 Ry :3S 001: 3S -5.841875323 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137896492 Ry :2S 002: 2S -59.077800002 Ry :2PP002: 2P* -50.879092094 Ry :2P 002: 2P -49.963949389 Ry :3S 002: 3S -5.842031586 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.703 388.703 0.225 0.000 :1S 003: 1S -858.597234136 Ry :2S 003: 2S -108.076730622 Ry :2PP003: 2P* -96.557241990 Ry :2P 003: 2P -93.875473179 Ry :3S 003: 3S -12.950619818 Ry :3PP003: 3P* -9.080204587 Ry :3P 003: 3P -8.710206478 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446119553 Ry :2S 004: 2S -430.952300866 Ry :2PP004: 2P* -406.070245697 Ry :2P 004: 2P -378.049015672 Ry :3S 004: 3S -90.137133206 Ry :3PP004: 3P* -79.674692101 Ry :3P 004: 3P -74.261225235 Ry :3DD004: 3D* -55.838093900 Ry :3D 004: 3D -54.682797414 Ry :4S 004: 4S -16.849483696 Ry :4PP004: 4P* -13.045978113 Ry :4P 004: 4P -11.908490934 Ry :4DD004: 4D* -5.687185453 Ry :4D 004: 4D -5.494085025 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098536 0.000000 14798.379716 14804.478251 :RTO002: 2 6.099220 0.000000 14798.378902 14804.478122 :RTO003: 3 40.492401 0.000000 34820.814286 34861.306687 :RTO004: 4 272.517889 0.000000 320142.200853 320414.718742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3940269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0678047 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0640988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101774 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01018 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4430194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521549 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093406 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116713 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007853 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004961 :DIS : CHARGE DISTANCE ( 0.0116713 for atom 1 spin 1) 0.0045555 :BIG check (qbig,qrms,qtot) 0.389D-02 0.468D-02 0.456D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65663 DISTAN 0.227D-01 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.592D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Bounds 0.100D+00 0.200D+00 0.953D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.118 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.105D-02 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.570D-02 ANGLE= 173.1 DEGREES :DIRB : |BROYD|= 0.332D-03 |PRATT|= 0.158D-01 ANGLE= 118.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4431719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521379 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093274 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95486367 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.184 -65.184 -0.118 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.118 0.000 -65.184 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.118000000 0.000000000 -65.184000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95254 *10**21 V / m**2 V20 TOT/SRF= 0.82492 -0.02749 V22 TOT/SRF= -0.29966 -0.00123 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77593 0.00000 0.00000 -0.77593 0.00000 0.00000 0.00000 -0.17661 0.00000 0.00000 -0.17661 0.00000 0.00000 0.00000 0.95254 0.00000 0.00000 0.95254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62919 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51430E+00 :EFG002: EFG = 0.94257 *10**21 V / m**2 V20 TOT/SRF= 0.81629 -0.02746 V22 TOT/SRF= -0.24949 -0.00102 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72077 0.00000 0.00000 -0.72077 0.00000 0.00000 0.00000 -0.22179 0.00000 0.00000 -0.22179 0.00000 0.00000 0.00000 0.94257 0.00000 0.00000 0.94257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52939 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29516E+00 :EFG003: EFG = 0.44737 *10**21 V / m**2 V20 TOT/SRF= -0.19715 0.00136 V22 TOT/SRF= -0.33331 -0.00616 V22M TOT/SRF= 0.01225 0.00008 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21949 0.01225 0.00000 -0.21971 0.00000 0.00000 0.01225 0.44714 0.00000 0.00000 0.44737 0.00000 0.00000 0.00000 -0.22765 0.00000 0.00000 -0.22765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0184 0.0000 -0.0184 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.01775 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17465E+00 :EFG004: EFG = -8.86408 *10**21 V / m**2 V20 TOT/SRF= 3.83243 0.02142 V22 TOT/SRF= -6.65142 -0.03691 V22M TOT/SRF= -0.00471 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86407 -0.00471 0.00000 -8.86408 0.00000 0.00000 -0.00471 4.43877 0.00000 0.00000 4.43877 0.00000 0.00000 0.00000 4.42531 0.00000 0.00000 4.42531 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.842 -453.842 -0.347 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754317E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448601E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173504E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173504E-04 :DEN : DENSITY INTEGRALS = -24452.68172651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35824 -0.35824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60466 -0.60466 :VZERO:v0,v0c,v0x -1.13692 -0.35824 -0.77869 v5,v5c,v5x -1.13692 -0.35824 -0.77869 :VZERY:v0,v0c,v0x -1.41472 -0.60466 -0.81006 v5,v5c,v5x -1.41472 -0.60466 -0.81006 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835849 -3.3829563 -3.3820897 -3.3814581 -3.3778029 :EIG00006: -3.3773197 -3.3762923 -3.3758098 -3.3727761 -3.3721907 :EIG00011: -3.3721824 -3.3716467 -2.0352627 -2.0351870 -2.0350712 :EIG00016: -2.0350457 -2.0350392 -2.0349695 -2.0349083 -2.0349008 :EIG00021: -2.0348929 -2.0348866 -2.0346700 -2.0346673 -2.0341758 :EIG00026: -2.0341656 -2.0340971 -2.0339614 -2.0339094 -2.0338644 :EIG00031: -2.0337865 -2.0337674 -1.4877173 -1.4781736 -0.4304161 :EIG00036: -0.4298732 -0.4248235 -0.3852960 -0.3796923 -0.3796863 :EIG00041: -0.3403467 -0.2403718 -0.2230281 -0.2031422 0.1560819 :EIG00046: 0.1724107 0.1827079 0.2750777 0.2870538 0.2882323 :EIG00051: 0.2964316 0.2998515 0.3261555 0.3393587 0.3553848 :EIG00056: 0.3555780 0.3711243 0.3719768 0.3842234 0.3887822 :EIG00061: 0.4296826 0.4322525 0.4346152 0.4411776 0.4533799 :EIG00066: 0.4551122 0.4727401 0.4738972 0.4927977 0.4936927 :EIG00071: 0.5149535 0.5365529 0.5462451 0.5890729 0.6946893 :EIG00076: 0.7008286 0.7016667 0.7547330 0.7676348 0.8238192 :EIG00081: 0.8288959 0.8546846 0.8799470 0.9349429 0.9351715 :EIG00086: 0.9378308 0.9412242 0.9524097 0.9733217 0.9814254 :EIG00091: 1.0281396 1.1001987 1.1002952 1.1033297 1.1061162 :EIG00096: 1.1247905 1.1341467 1.1543862 1.1552792 1.1570154 :EIG00101: 1.1604407 1.1627698 1.1627982 1.1750298 1.1784882 :EIG00106: 1.1814391 1.1895164 1.2089364 1.2091719 1.2385089 :EIG00111: 1.2613046 1.2734119 1.3136803 1.3783715 1.3783864 :EIG00116: 1.4458047 1.4473319 1.4830219 1.5013254 1.5068080 :EIG00121: 1.5105779 1.5315794 1.5432502 1.5617156 1.5619987 :EIG00126: 1.5641803 1.6013022 1.6148598 1.6349285 1.6405973 :EIG00131: 1.7246488 1.7318465 1.7614564 1.7970298 1.8700643 :EIG00136: 1.8810704 1.9245846 1.9364036 1.9380870 1.9989796 :EIG00141: 1.9991219 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387617 0.417964 2.00000000 :BAN00061: 61 0.400331 0.432741 2.00000000 :BAN00062: 62 0.414627 0.435765 2.00000000 :BAN00063: 63 0.416878 0.449575 2.00000000 :BAN00064: 64 0.417970 0.454797 2.00000000 :BAN00065: 65 0.425911 0.470163 2.00000000 :BAN00066: 66 0.427380 0.472831 2.00000000 :BAN00067: 67 0.437344 0.480304 2.00000000 :BAN00068: 68 0.437998 0.496298 1.93472013 :BAN00069: 69 0.478577 0.570501 0.06340937 :BAN00070: 70 0.484017 0.575330 0.00187050 :BAN00071: 71 0.508729 0.599444 0.00000000 :BAN00072: 72 0.514937 0.605635 0.00000000 :BAN00073: 73 0.536177 0.632624 0.00000000 :BAN00074: 74 0.546192 0.634952 0.00000000 :BAN00075: 75 0.585722 0.694689 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207474 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3475 0.0263 2.1513 2.1554 2.1232 1.1442 1.0667 1.0427 1.1064 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2719 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87443 0.30848 0.56596 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52874 -0.66685 1.19559 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2863 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25188 2.65219 0.46154 -0.20966 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058243 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80294 -0.83072 4.40731 4.39563 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.870322916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137811567 Ry :2S 001: 2S -59.077688438 Ry :2PP001: 2P* -50.878984636 Ry :2P 001: 2P -49.963841569 Ry :3S 001: 3S -5.841877132 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137894093 Ry :2S 002: 2S -59.077798686 Ry :2PP002: 2P* -50.879090626 Ry :2P 002: 2P -49.963947934 Ry :3S 002: 3S -5.842031226 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.678 388.678 0.226 0.000 :1S 003: 1S -858.597229108 Ry :2S 003: 2S -108.076725638 Ry :2PP003: 2P* -96.557236972 Ry :2P 003: 2P -93.875468166 Ry :3S 003: 3S -12.950615948 Ry :3PP003: 3P* -9.080200714 Ry :3P 003: 3P -8.710202623 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446120820 Ry :2S 004: 2S -430.952302043 Ry :2PP004: 2P* -406.070246899 Ry :2P 004: 2P -378.049016865 Ry :3S 004: 3S -90.137134027 Ry :3PP004: 3P* -79.674692941 Ry :3P 004: 3P -74.261226054 Ry :3DD004: 3D* -55.838094778 Ry :3D 004: 3D -54.682798285 Ry :4S 004: 4S -16.849483871 Ry :4PP004: 4P* -13.045978247 Ry :4P 004: 4P -11.908491020 Ry :4DD004: 4D* -5.687185408 Ry :4D 004: 4D -5.494084960 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098537 0.000000 14798.379722 14804.478259 :RTO002: 2 6.099224 0.000000 14798.378888 14804.478112 :RTO003: 3 40.492412 0.000000 34820.814259 34861.306671 :RTO004: 4 272.518020 0.000000 320142.200939 320414.718959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3939317 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0678567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0641082 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101684 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01017 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4431719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521379 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093274 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0117265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090569 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007903 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005055 :DIS : CHARGE DISTANCE ( 0.0117265 for atom 1 spin 1) 0.0045739 :BIG check (qbig,qrms,qtot) 0.391D-02 0.470D-02 0.457D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65698 DISTAN 0.228D-01 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.594D-01 % :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Bounds 0.996D-01 0.200D+00 0.805D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 3.045 RED 1.004 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.996D-01 0.124D-02 :DIRP : |BROYD|= 0.421D-03 |PRATT|= 0.557D-02 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.544D-03 |PRATT|= 0.157D-01 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4428925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95488438 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.164 -65.164 -0.121 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.121 0.000 -65.164 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.121000000 0.000000000 -65.164000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95405 *10**21 V / m**2 V20 TOT/SRF= 0.82623 -0.02748 V22 TOT/SRF= -0.30008 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77710 0.00000 0.00000 -0.77710 0.00000 0.00000 0.00000 -0.17694 0.00000 0.00000 -0.17694 0.00000 0.00000 0.00000 0.95405 0.00000 0.00000 0.95405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62907 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51429E+00 :EFG002: EFG = 0.94270 *10**21 V / m**2 V20 TOT/SRF= 0.81640 -0.02746 V22 TOT/SRF= -0.24851 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71986 0.00000 0.00000 -0.71986 0.00000 0.00000 0.00000 -0.22284 0.00000 0.00000 -0.22284 0.00000 0.00000 0.00000 0.94270 0.00000 0.00000 0.94270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52722 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44697 *10**21 V / m**2 V20 TOT/SRF= -0.19684 0.00137 V22 TOT/SRF= -0.33310 -0.00616 V22M TOT/SRF= 0.01217 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21945 0.01217 0.00000 -0.21967 0.00000 0.00000 0.01217 0.44674 0.00000 0.00000 0.44697 0.00000 0.00000 0.00000 -0.22729 0.00000 0.00000 -0.22729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0183 0.0000 -0.0183 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.01705 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86368 *10**21 V / m**2 V20 TOT/SRF= 3.83233 0.02142 V22 TOT/SRF= -6.65108 -0.03691 V22M TOT/SRF= -0.00478 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86367 -0.00478 0.00000 -8.86368 0.00000 0.00000 -0.00478 4.43848 0.00000 0.00000 4.43848 0.00000 0.00000 0.00000 4.42519 0.00000 0.00000 4.42519 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.871 -453.871 -0.369 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754255E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448457E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173434E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173434E-04 :DEN : DENSITY INTEGRALS = -24452.68162121 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35822 -0.35822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60465 -0.60465 :VZERO:v0,v0c,v0x -1.13690 -0.35822 -0.77868 v5,v5c,v5x -1.13690 -0.35822 -0.77868 :VZERY:v0,v0c,v0x -1.41470 -0.60465 -0.81005 v5,v5c,v5x -1.41470 -0.60465 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835805 -3.3829519 -3.3820864 -3.3814549 -3.3777984 :EIG00006: -3.3773153 -3.3762886 -3.3758061 -3.3727745 -3.3721891 :EIG00011: -3.3721809 -3.3716452 -2.0352608 -2.0351853 -2.0350693 :EIG00016: -2.0350438 -2.0350374 -2.0349678 -2.0349065 -2.0348992 :EIG00021: -2.0348912 -2.0348849 -2.0346683 -2.0346656 -2.0341740 :EIG00026: -2.0341638 -2.0340953 -2.0339596 -2.0339077 -2.0338627 :EIG00031: -2.0337848 -2.0337657 -1.4877250 -1.4781812 -0.4304246 :EIG00036: -0.4298815 -0.4248321 -0.3853048 -0.3797003 -0.3796945 :EIG00041: -0.3403523 -0.2403770 -0.2230331 -0.2031475 0.1560766 :EIG00046: 0.1724047 0.1827031 0.2750755 0.2870520 0.2882299 :EIG00051: 0.2964249 0.2998456 0.3261567 0.3393556 0.3553811 :EIG00056: 0.3555743 0.3711216 0.3719765 0.3842227 0.3887812 :EIG00061: 0.4296803 0.4322467 0.4346146 0.4411776 0.4533814 :EIG00066: 0.4551131 0.4727431 0.4738956 0.4927960 0.4936908 :EIG00071: 0.5149567 0.5365537 0.5462467 0.5890628 0.6946843 :EIG00076: 0.7008250 0.7016628 0.7547251 0.7676283 0.8238110 :EIG00081: 0.8288889 0.8546785 0.8799425 0.9349348 0.9351631 :EIG00086: 0.9378226 0.9412163 0.9524005 0.9733137 0.9814195 :EIG00091: 1.0281304 1.1001910 1.1002873 1.1033207 1.1061087 :EIG00096: 1.1247831 1.1341388 1.1543786 1.1552723 1.1570077 :EIG00101: 1.1604329 1.1627623 1.1627907 1.1750212 1.1784804 :EIG00106: 1.1814314 1.1895088 1.2089300 1.2091653 1.2385014 :EIG00111: 1.2612966 1.2734057 1.3136724 1.3783645 1.3783792 :EIG00116: 1.4457976 1.4473250 1.4830145 1.5013184 1.5067998 :EIG00121: 1.5105708 1.5315727 1.5432426 1.5617076 1.5619906 :EIG00126: 1.5641749 1.6012953 1.6148516 1.6349227 1.6405908 :EIG00131: 1.7246404 1.7318381 1.7614485 1.7970221 1.8700555 :EIG00136: 1.8810623 1.9245769 1.9363950 1.9380787 1.9989714 :EIG00141: 1.9991135 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387615 0.417963 2.00000000 :BAN00061: 61 0.400331 0.432741 2.00000000 :BAN00062: 62 0.414628 0.435762 2.00000000 :BAN00063: 63 0.416879 0.449575 2.00000000 :BAN00064: 64 0.417971 0.454798 2.00000000 :BAN00065: 65 0.425911 0.470165 2.00000000 :BAN00066: 66 0.427380 0.472834 2.00000000 :BAN00067: 67 0.437344 0.480305 2.00000000 :BAN00068: 68 0.437997 0.496296 1.93472435 :BAN00069: 69 0.478575 0.570496 0.06340380 :BAN00070: 70 0.484015 0.575325 0.00187185 :BAN00071: 71 0.508727 0.599439 0.00000000 :BAN00072: 72 0.514940 0.605631 0.00000000 :BAN00073: 73 0.536179 0.632621 0.00000000 :BAN00074: 74 0.546193 0.634949 0.00000000 :BAN00075: 75 0.585720 0.694684 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3474 0.0263 2.1513 2.1554 2.1232 1.1441 1.0667 1.0427 1.1064 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2718 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87342 0.30872 0.56469 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52951 -0.66608 1.19559 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811128 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25194 2.65224 0.46164 -0.20970 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058256 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80278 -0.83078 4.40730 4.39548 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.870445375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137810893 Ry :2S 001: 2S -59.077684628 Ry :2PP001: 2P* -50.878981229 Ry :2P 001: 2P -49.963838127 Ry :3S 001: 3S -5.841872629 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137893933 Ry :2S 002: 2S -59.077796931 Ry :2PP002: 2P* -50.879089081 Ry :2P 002: 2P -49.963946370 Ry :3S 002: 3S -5.842028826 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.695 388.695 0.240 0.000 :1S 003: 1S -858.597222734 Ry :2S 003: 2S -108.076720815 Ry :2PP003: 2P* -96.557231895 Ry :2P 003: 2P -93.875463121 Ry :3S 003: 3S -12.950613674 Ry :3PP003: 3P* -9.080198500 Ry :3P 003: 3P -8.710200472 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446123270 Ry :2S 004: 2S -430.952304711 Ry :2PP004: 2P* -406.070249507 Ry :2P 004: 2P -378.049019494 Ry :3S 004: 3S -90.137137444 Ry :3PP004: 3P* -79.674696320 Ry :3P 004: 3P -74.261229474 Ry :3DD004: 3D* -55.838098079 Ry :3D 004: 3D -54.682801600 Ry :4S 004: 4S -16.849488456 Ry :4PP004: 4P* -13.045982896 Ry :4P 004: 4P -11.908495748 Ry :4DD004: 4D* -5.687190339 Ry :4D 004: 4D -5.494089922 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098523 0.000000 14798.379734 14804.478257 :RTO002: 2 6.099212 0.000000 14798.378891 14804.478103 :RTO003: 3 40.492288 0.000000 34820.814159 34861.306447 :RTO004: 4 272.517987 0.000000 320142.200780 320414.718768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3941440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0677664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0640635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101768 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01017 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4428925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116337 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007732 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004994 :DIS : CHARGE DISTANCE ( 0.0116337 for atom 1 spin 1) 0.0045366 :BIG check (qbig,qrms,qtot) 0.388D-02 0.467D-02 0.454D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65636 DISTAN 0.226D-01 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.590D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Bounds 0.100D+00 0.200D+00 0.789D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.000 RED 0.993 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.127D-02 :DIRP : |BROYD|= 0.393D-04 |PRATT|= 0.548D-02 ANGLE= 172.3 DEGREES :DIRB : |BROYD|= 0.595D-04 |PRATT|= 0.157D-01 ANGLE= 103.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4429123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093536 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95485366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.176 -65.176 -0.129 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.129 0.000 -65.176 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.129000000 0.000000000 -65.176000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 0.95434 *10**21 V / m**2 V20 TOT/SRF= 0.82648 -0.02748 V22 TOT/SRF= -0.30010 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77727 0.00000 0.00000 -0.77727 0.00000 0.00000 0.00000 -0.17707 0.00000 0.00000 -0.17707 0.00000 0.00000 0.00000 0.95434 0.00000 0.00000 0.95434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62892 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51429E+00 :EFG002: EFG = 0.94266 *10**21 V / m**2 V20 TOT/SRF= 0.81637 -0.02746 V22 TOT/SRF= -0.24830 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71963 0.00000 0.00000 -0.71963 0.00000 0.00000 0.00000 -0.22304 0.00000 0.00000 -0.22304 0.00000 0.00000 0.00000 0.94266 0.00000 0.00000 0.94266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52680 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29515E+00 :EFG003: EFG = 0.44697 *10**21 V / m**2 V20 TOT/SRF= -0.19686 0.00137 V22 TOT/SRF= -0.33309 -0.00616 V22M TOT/SRF= 0.01216 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21944 0.01216 0.00000 -0.21966 0.00000 0.00000 0.01216 0.44675 0.00000 0.00000 0.44697 0.00000 0.00000 0.00000 -0.22731 0.00000 0.00000 -0.22731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0182 0.0000 -0.0182 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.01711 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17464E+00 :EFG004: EFG = -8.86371 *10**21 V / m**2 V20 TOT/SRF= 3.83233 0.02142 V22 TOT/SRF= -6.65111 -0.03691 V22M TOT/SRF= -0.00476 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86370 -0.00476 0.00000 -8.86371 0.00000 0.00000 -0.00476 4.43851 0.00000 0.00000 4.43851 0.00000 0.00000 0.00000 4.42520 0.00000 0.00000 4.42520 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.867 -453.867 -0.370 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754263E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448462E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173462E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173462E-04 :DEN : DENSITY INTEGRALS = -24452.68174674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35822 -0.35822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60465 -0.60465 :VZERO:v0,v0c,v0x -1.13690 -0.35822 -0.77868 v5,v5c,v5x -1.13690 -0.35822 -0.77868 :VZERY:v0,v0c,v0x -1.41471 -0.60465 -0.81005 v5,v5c,v5x -1.41471 -0.60465 -0.81005 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65711 v5,v5c,v5x -0.46421 0.19289 -0.65711 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835792 -3.3829505 -3.3820857 -3.3814541 -3.3777971 :EIG00006: -3.3773139 -3.3762878 -3.3758053 -3.3727738 -3.3721884 :EIG00011: -3.3721804 -3.3716446 -2.0352611 -2.0351857 -2.0350697 :EIG00016: -2.0350442 -2.0350377 -2.0349681 -2.0349069 -2.0348995 :EIG00021: -2.0348915 -2.0348853 -2.0346686 -2.0346660 -2.0341744 :EIG00026: -2.0341642 -2.0340957 -2.0339599 -2.0339080 -2.0338630 :EIG00031: -2.0337852 -2.0337661 -1.4877243 -1.4781805 -0.4304239 :EIG00036: -0.4298808 -0.4248315 -0.3853042 -0.3796996 -0.3796939 :EIG00041: -0.3403517 -0.2403765 -0.2230326 -0.2031470 0.1560774 :EIG00046: 0.1724054 0.1827038 0.2750764 0.2870528 0.2882305 :EIG00051: 0.2964255 0.2998463 0.3261578 0.3393564 0.3553818 :EIG00056: 0.3555749 0.3711222 0.3719775 0.3842234 0.3887821 :EIG00061: 0.4296810 0.4322473 0.4346154 0.4411786 0.4533823 :EIG00066: 0.4551136 0.4727442 0.4738965 0.4927969 0.4936915 :EIG00071: 0.5149578 0.5365545 0.5462478 0.5890636 0.6946850 :EIG00076: 0.7008257 0.7016633 0.7547258 0.7676289 0.8238117 :EIG00081: 0.8288897 0.8546792 0.8799433 0.9349356 0.9351638 :EIG00086: 0.9378233 0.9412170 0.9524013 0.9733144 0.9814203 :EIG00091: 1.0281312 1.1001918 1.1002881 1.1033214 1.1061093 :EIG00096: 1.1247839 1.1341396 1.1543794 1.1552731 1.1570084 :EIG00101: 1.1604336 1.1627631 1.1627914 1.1750219 1.1784812 :EIG00106: 1.1814322 1.1895096 1.2089307 1.2091659 1.2385022 :EIG00111: 1.2612973 1.2734064 1.3136731 1.3783653 1.3783800 :EIG00116: 1.4457983 1.4473257 1.4830152 1.5013191 1.5068007 :EIG00121: 1.5105715 1.5315734 1.5432433 1.5617085 1.5619914 :EIG00126: 1.5641757 1.6012960 1.6148524 1.6349233 1.6405915 :EIG00131: 1.7246411 1.7318389 1.7614493 1.7970229 1.8700563 :EIG00136: 1.8810631 1.9245778 1.9363958 1.9380795 1.9989722 :EIG00141: 1.9991143 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387616 0.417963 2.00000000 :BAN00061: 61 0.400332 0.432741 2.00000000 :BAN00062: 62 0.414629 0.435763 2.00000000 :BAN00063: 63 0.416880 0.449576 2.00000000 :BAN00064: 64 0.417971 0.454799 2.00000000 :BAN00065: 65 0.425912 0.470167 2.00000000 :BAN00066: 66 0.427381 0.472835 2.00000000 :BAN00067: 67 0.437345 0.480306 2.00000000 :BAN00068: 68 0.437998 0.496297 1.93472527 :BAN00069: 69 0.478576 0.570497 0.06340274 :BAN00070: 70 0.484015 0.575325 0.00187198 :BAN00071: 71 0.508728 0.599440 0.00000000 :BAN00072: 72 0.514941 0.605632 0.00000000 :BAN00073: 73 0.536180 0.632622 0.00000000 :BAN00074: 74 0.546194 0.634950 0.00000000 :BAN00075: 75 0.585721 0.694685 0.00000000 Energy to separate low and high energystates: 0.10608 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3474 0.0263 2.1513 2.1554 2.1232 1.1442 1.0667 1.0427 1.1064 0.9875 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2718 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87317 0.30887 0.56430 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915497 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0637 0.0263 2.1549 2.1503 2.1208 1.4409 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9880 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52973 -0.66587 1.19560 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5689 0.2905 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25195 2.65226 0.46165 -0.20970 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058256 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3975 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80279 -0.83078 4.40733 4.39547 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.870383785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137809488 Ry :2S 001: 2S -59.077682909 Ry :2PP001: 2P* -50.878979536 Ry :2P 001: 2P -49.963836432 Ry :3S 001: 3S -5.841871504 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137893504 Ry :2S 002: 2S -59.077796296 Ry :2PP002: 2P* -50.879088473 Ry :2P 002: 2P -49.963945760 Ry :3S 002: 3S -5.842028059 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.693 388.693 0.242 0.000 :1S 003: 1S -858.597224068 Ry :2S 003: 2S -108.076721849 Ry :2PP003: 2P* -96.557232983 Ry :2P 003: 2P -93.875464203 Ry :3S 003: 3S -12.950614078 Ry :3PP003: 3P* -9.080198897 Ry :3P 003: 3P -8.710200857 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446122567 Ry :2S 004: 2S -430.952303992 Ry :2PP004: 2P* -406.070248796 Ry :2P 004: 2P -378.049018780 Ry :3S 004: 3S -90.137136651 Ry :3PP004: 3P* -79.674695529 Ry :3P 004: 3P -74.261228681 Ry :3DD004: 3D* -55.838097296 Ry :3D 004: 3D -54.682800816 Ry :4S 004: 4S -16.849487676 Ry :4PP004: 4P* -13.045982121 Ry :4P 004: 4P -11.908494977 Ry :4DD004: 4D* -5.687189580 Ry :4D 004: 4D -5.494089165 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098524 0.000000 14798.379726 14804.478250 :RTO002: 2 6.099210 0.000000 14798.378896 14804.478106 :RTO003: 3 40.492301 0.000000 34820.814180 34861.306481 :RTO004: 4 272.517986 0.000000 320142.200782 320414.718768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3941450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0677622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0640637 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8101781 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01017 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4429123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0521661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8093536 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007764 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005012 :DIS : CHARGE DISTANCE ( 0.0116301 for atom 1 spin 1) 0.0045377 :BIG check (qbig,qrms,qtot) 0.388D-02 0.467D-02 0.454D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65642 DISTAN 0.227D-01 % :CHARG: CLM CHARGE TOTAL 4.25532 DISTAN 0.590D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.291D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Bounds 0.100D+00 0.200D+00 0.415D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.910 RED 1.000 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.241D-02 :DIRP : |BROYD|= 0.755D-03 |PRATT|= 0.532D-02 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.976D-03 |PRATT|= 0.157D-01 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4424146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0522228 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8094004 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95485303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.174 -65.174 -0.128 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.128 0.000 -65.174 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.128000000 0.000000000 -65.174000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51437E+00 :EFG001: EFG = 0.95491 *10**21 V / m**2 V20 TOT/SRF= 0.82698 -0.02748 V22 TOT/SRF= -0.30055 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77800 0.00000 0.00000 -0.77800 0.00000 0.00000 0.00000 -0.17691 0.00000 0.00000 -0.17691 0.00000 0.00000 0.00000 0.95491 0.00000 0.00000 0.95491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.62947 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51428E+00 :EFG002: EFG = 0.94286 *10**21 V / m**2 V20 TOT/SRF= 0.81654 -0.02746 V22 TOT/SRF= -0.24797 -0.00101 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71940 0.00000 0.00000 -0.71940 0.00000 0.00000 0.00000 -0.22346 0.00000 0.00000 -0.22346 0.00000 0.00000 0.00000 0.94286 0.00000 0.00000 0.94286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.52600 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29513E+00 :EFG003: EFG = 0.44649 *10**21 V / m**2 V20 TOT/SRF= -0.19634 0.00137 V22 TOT/SRF= -0.33291 -0.00616 V22M TOT/SRF= 0.01206 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21955 0.01206 0.00000 -0.21977 0.00000 0.00000 0.01206 0.44627 0.00000 0.00000 0.44649 0.00000 0.00000 0.00000 -0.22672 0.00000 0.00000 -0.22672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0181 0.0000 -0.0181 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.0 :ETA003: ASYMM. ETA = 0.01555 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17462E+00 :EFG004: EFG = -8.86303 *10**21 V / m**2 V20 TOT/SRF= 3.83217 0.02141 V22 TOT/SRF= -6.65052 -0.03691 V22M TOT/SRF= -0.00494 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.86303 -0.00494 0.00000 -8.86303 0.00000 0.00000 -0.00494 4.43802 0.00000 0.00000 4.43802 0.00000 0.00000 0.00000 4.42501 0.00000 0.00000 4.42501 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00147 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 453.887 -453.887 -0.392 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2754148E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448244E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3448244E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173212E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2173212E-04 :DEN : DENSITY INTEGRALS = -24452.68084631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35819 -0.35819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60464 -0.60464 :VZERO:v0,v0c,v0x -1.13686 -0.35819 -0.77867 v5,v5c,v5x -1.13686 -0.35819 -0.77867 :VZERY:v0,v0c,v0x -1.41468 -0.60464 -0.81004 v5,v5c,v5x -1.41468 -0.60464 -0.81004 :VZERX:v0,v0c,v0x -0.46421 0.19289 -0.65710 v5,v5c,v5x -0.46421 0.19289 -0.65710 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3835712 -3.3829426 -3.3820767 -3.3814451 -3.3777890 :EIG00006: -3.3773059 -3.3762785 -3.3757960 -3.3727661 -3.3721806 :EIG00011: -3.3721724 -3.3716366 -2.0352639 -2.0351886 -2.0350724 :EIG00016: -2.0350469 -2.0350404 -2.0349710 -2.0349097 -2.0349024 :EIG00021: -2.0348944 -2.0348882 -2.0346715 -2.0346688 -2.0341772 :EIG00026: -2.0341670 -2.0340985 -2.0339627 -2.0339110 -2.0338659 :EIG00031: -2.0337881 -2.0337690 -1.4877389 -1.4781951 -0.4304400 :EIG00036: -0.4298968 -0.4248473 -0.3853202 -0.3797152 -0.3797095 :EIG00041: -0.3403632 -0.2403878 -0.2230434 -0.2031582 0.1560675 :EIG00046: 0.1723937 0.1826953 0.2750722 0.2870502 0.2882283 :EIG00051: 0.2964121 0.2998354 0.3261607 0.3393504 0.3553753 :EIG00056: 0.3555686 0.3711200 0.3719783 0.3842251 0.3887818 :EIG00061: 0.4296790 0.4322354 0.4346173 0.4411789 0.4533872 :EIG00066: 0.4551194 0.4727502 0.4738936 0.4927953 0.4936906 :EIG00071: 0.5149645 0.5365585 0.5462512 0.5890447 0.6946748 :EIG00076: 0.7008189 0.7016567 0.7547108 0.7676181 0.8237969 :EIG00081: 0.8288768 0.8546689 0.8799353 0.9349204 0.9351486 :EIG00086: 0.9378076 0.9412022 0.9523838 0.9732996 0.9814098 :EIG00091: 1.0281136 1.1001764 1.1002728 1.1033045 1.1060961 :EIG00096: 1.1247695 1.1341240 1.1543642 1.1552600 1.1569932 :EIG00101: 1.1604184 1.1627486 1.1627769 1.1750059 1.1784661 :EIG00106: 1.1814172 1.1894947 1.2089181 1.2091533 1.2384874 :EIG00111: 1.2612819 1.2733940 1.3136578 1.3783516 1.3783663 :EIG00116: 1.4457843 1.4473127 1.4830011 1.5013062 1.5067853 :EIG00121: 1.5105576 1.5315608 1.5432288 1.5616934 1.5619763 :EIG00126: 1.5641658 1.6012833 1.6148369 1.6349123 1.6405797 :EIG00131: 1.7246255 1.7318234 1.7614349 1.7970086 1.8700407 :EIG00136: 1.8810483 1.9245627 1.9363796 1.9380644 1.9989576 :EIG00141: 1.9990996 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387615 0.417963 2.00000000 :BAN00061: 61 0.400332 0.432744 2.00000000 :BAN00062: 62 0.414633 0.435760 2.00000000 :BAN00063: 63 0.416884 0.449580 2.00000000 :BAN00064: 64 0.417975 0.454805 2.00000000 :BAN00065: 65 0.425914 0.470172 2.00000000 :BAN00066: 66 0.427383 0.472841 2.00000000 :BAN00067: 67 0.437346 0.480309 2.00000000 :BAN00068: 68 0.438000 0.496295 1.93473138 :BAN00069: 69 0.478574 0.570488 0.06339492 :BAN00070: 70 0.484014 0.575317 0.00187370 :BAN00071: 71 0.508726 0.599433 0.00000000 :BAN00072: 72 0.514948 0.605624 0.00000000 :BAN00073: 73 0.536183 0.632617 0.00000000 :BAN00074: 74 0.546198 0.634945 0.00000000 :BAN00075: 75 0.585718 0.694675 0.00000000 Energy to separate low and high energystates: 0.10607 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.207137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3968 6.4299 5.3472 0.0263 2.1513 2.1554 2.1232 1.1441 1.0666 1.0427 1.1064 0.9874 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0879 -0.2980 6.0620 -3.3388 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2530 0.3679 0.2887 5.2715 0.4251 0.0201 0.3308 VXX VYY VZZ UP TO R :VZZ001: -0.87312 0.30834 0.56478 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.915417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3926 6.4260 7.0636 0.0263 2.1549 2.1503 2.1208 1.4408 1.2838 1.5053 1.3960 1.4377 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2980 6.0620 -3.3389 0.0757 -0.2816 0.0062 -0.4991 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2549 0.3640 0.2895 6.9879 0.4006 0.0201 0.3290 VXX VYY VZZ UP TO R :VZZ002: -0.52998 -0.66591 1.19589 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.811157 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1952 1.586410.0170 0.0103 0.5289 0.5275 0.5301 2.0046 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1189 -0.2588 0.0175 -0.3863 9.9597 -2.0344 0.0004 -1.5514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0762 0.2862 1.5690 0.2904 0.0573 0.3939 0.0099 0.4154 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25211 2.65223 0.46180 -0.20969 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058284 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9418 0.2038 0.0240 1.6554 1.6432 1.6432 0.0441 0.0407 0.0468 0.0460 0.0263 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8528 -1.4798 4.7518 -0.3976 0.0053 -0.2754 0.0009 -0.2762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2807 0.1900 0.2853 0.1985 0.3436 0.0231 0.3955 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80248 -0.83087 4.40722 4.39527 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.870760621 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137802073 Ry :2S 001: 2S -59.077672870 Ry :2PP001: 2P* -50.878969838 Ry :2P 001: 2P -49.963826704 Ry :3S 001: 3S -5.841861676 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137883829 Ry :2S 002: 2S -59.077785579 Ry :2PP002: 2P* -50.879077851 Ry :2P 002: 2P -49.963935130 Ry :3S 002: 3S -5.842019962 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 388.706 388.706 0.253 0.000 :1S 003: 1S -858.597222095 Ry :2S 003: 2S -108.076721864 Ry :2PP003: 2P* -96.557232694 Ry :2P 003: 2P -93.875463953 Ry :3S 003: 3S -12.950616269 Ry :3PP003: 3P* -9.080201155 Ry :3P 003: 3P -8.710203172 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446130465 Ry :2S 004: 2S -430.952312084 Ry :2PP004: 2P* -406.070256814 Ry :2P 004: 2P -378.049026822 Ry :3S 004: 3S -90.137145765 Ry :3PP004: 3P* -79.674704593 Ry :3P 004: 3P -74.261237799 Ry :3DD004: 3D* -55.838106249 Ry :3D 004: 3D -54.682809788 Ry :4S 004: 4S -16.849498148 Ry :4PP004: 4P* -13.045992663 Ry :4P 004: 4P -11.908505610 Ry :4DD004: 4D* -5.687200451 Ry :4D 004: 4D -5.494100071 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.098482 0.000000 14798.379692 14804.478174 :RTO002: 2 6.099183 0.000000 14798.378809 14804.477992 :RTO003: 3 40.492152 0.000000 34820.814081 34861.306234 :RTO004: 4 272.518023 0.000000 320142.200597 320414.718620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.3945740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0675917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0639428 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8102057 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0558589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01018 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4424146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0522228 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8094004 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0552632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0114573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0088718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007585 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004914 :DIS : CHARGE DISTANCE ( 0.0114573 for atom 1 spin 1) 0.0044675 :BIG check (qbig,qrms,qtot) 0.382D-02 0.460D-02 0.447D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.65525 DISTAN 0.223D-01 % :CHARG: CLM CHARGE TOTAL 4.25533 DISTAN 0.581D-01 % :REDuction and DMIX in Broyd: 1.0908 0.2000 :INFO : Dynamic rescale 0.284D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Bounds 0.102D+00 0.200D+00 0.220D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.839 RED 0.985 PRED 0.002 NEXT 0.045 :INFO : DMIXM and Projections 0.102D+00 0.454D-01 :DIRP : |BROYD|= 0.473D-01 |PRATT|= 0.519D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.618D-01 |PRATT|= 0.156D-01 ANGLE= 59.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4105721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0559252 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8123360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95478513 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.181 -65.181 -0.139 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.139 0.000 -65.181 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.139000000 0.000000000 -65.181000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51359E+00 :EFG001: EFG = 0.96375 *10**21 V / m**2 V20 TOT/SRF= 0.83463 -0.02750 V22 TOT/SRF= -0.31366 -0.00121 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79554 0.00000 0.00000 -0.79554 0.00000 0.00000 0.00000 -0.16821 0.00000 0.00000 -0.16821 0.00000 0.00000 0.00000 0.96375 0.00000 0.00000 0.96375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65092 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51340E+00 :EFG002: EFG = 0.95535 *10**21 V / m**2 V20 TOT/SRF= 0.82735 -0.02736 V22 TOT/SRF= -0.26420 -0.00109 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74187 0.00000 0.00000 -0.74187 0.00000 0.00000 0.00000 -0.21347 0.00000 0.00000 -0.21347 0.00000 0.00000 0.00000 0.95535 0.00000 0.00000 0.95535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55310 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29405E+00 :EFG003: EFG = 0.42582 *10**21 V / m**2 V20 TOT/SRF= -0.16240 0.00143 V22 TOT/SRF= -0.33203 -0.00616 V22M TOT/SRF= 0.00413 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23827 0.00413 0.00000 -0.23830 0.00000 0.00000 0.00413 0.42579 0.00000 0.00000 0.42582 0.00000 0.00000 0.00000 -0.18752 0.00000 0.00000 -0.18752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0062 0.0000 -0.0062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.4 :ETA003: ASYMM. ETA = 0.11925 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17335E+00 :EFG004: EFG = -8.82458 *10**21 V / m**2 V20 TOT/SRF= 3.82326 0.02138 V22 TOT/SRF= -6.61720 -0.03678 V22M TOT/SRF= -0.01362 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82456 -0.01362 0.00000 -8.82458 0.00000 0.00000 -0.01362 4.40985 0.00000 0.00000 4.40986 0.00000 0.00000 0.00000 4.41472 0.00000 0.00000 4.41472 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.331 -455.328 -1.557 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2750804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2747781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435569E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3435569E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154367E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2154367E-04 :DEN : DENSITY INTEGRALS = -24452.62096819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35625 -0.35625 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60359 -0.60359 :VZERO:v0,v0c,v0x -1.13428 -0.35625 -0.77803 v5,v5c,v5x -1.13428 -0.35625 -0.77803 :VZERY:v0,v0c,v0x -1.41304 -0.60359 -0.80945 v5,v5c,v5x -1.41304 -0.60359 -0.80945 :VZERX:v0,v0c,v0x -0.46389 0.19290 -0.65679 v5,v5c,v5x -0.46389 0.19290 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830380 -3.3823913 -3.3814110 -3.3807786 -3.3772525 :EIG00006: -3.3767465 -3.3756046 -3.3751215 -3.3721873 -3.3716029 :EIG00011: -3.3715504 -3.3710122 -2.0355439 -2.0354781 -2.0353523 :EIG00016: -2.0353267 -2.0353203 -2.0352606 -2.0351974 -2.0351936 :EIG00021: -2.0351837 -2.0351775 -2.0349609 -2.0349582 -2.0344677 :EIG00026: -2.0344554 -2.0343841 -2.0342488 -2.0342042 -2.0341543 :EIG00031: -2.0340784 -2.0340616 -1.4886442 -1.4790946 -0.4314438 :EIG00036: -0.4308962 -0.4258446 -0.3863231 -0.3806861 -0.3806854 :EIG00041: -0.3411121 -0.2411321 -0.2237537 -0.2038887 0.1554358 :EIG00046: 0.1716489 0.1821589 0.2748199 0.2869081 0.2881361 :EIG00051: 0.2955459 0.2991376 0.3263809 0.3389724 0.3549737 :EIG00056: 0.3551838 0.3710287 0.3720660 0.3844006 0.3888036 :EIG00061: 0.4295968 0.4314668 0.4348034 0.4412380 0.4537512 :EIG00066: 0.4555742 0.4731781 0.4737327 0.4927339 0.4936941 :EIG00071: 0.5154398 0.5368822 0.5465052 0.5878482 0.6940247 :EIG00076: 0.7003948 0.7012636 0.7537530 0.7669527 0.8228624 :EIG00081: 0.8280598 0.8540334 0.8794417 0.9339577 0.9341907 :EIG00086: 0.9368032 0.9402677 0.9512808 0.9723633 0.9807560 :EIG00091: 1.0270061 1.0992278 1.0993246 1.1022426 1.1052634 :EIG00096: 1.1238859 1.1331641 1.1534313 1.1544553 1.1560604 :EIG00101: 1.1594819 1.1618533 1.1618799 1.1739967 1.1775421 :EIG00106: 1.1804966 1.1885795 1.2081064 1.2083472 1.2375692 :EIG00111: 1.2602940 1.2725994 1.3126863 1.3774928 1.3775026 :EIG00116: 1.4448969 1.4464826 1.4820998 1.5004876 1.5058149 :EIG00121: 1.5096624 1.5307568 1.5423054 1.5607524 1.5610404 :EIG00126: 1.5635412 1.6004700 1.6138673 1.6342058 1.6398306 :EIG00131: 1.7236351 1.7308562 1.7605260 1.7960981 1.8690557 :EIG00136: 1.8801140 1.9236068 1.9353483 1.9371108 1.9980345 :EIG00141: 1.9981730 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387697 0.417995 2.00000000 :BAN00061: 61 0.400369 0.432980 2.00000000 :BAN00062: 62 0.414923 0.435627 2.00000000 :BAN00063: 63 0.417152 0.449952 2.00000000 :BAN00064: 64 0.418281 0.455258 2.00000000 :BAN00065: 65 0.426119 0.470065 2.00000000 :BAN00066: 66 0.427585 0.473262 2.00000000 :BAN00067: 67 0.437508 0.480570 2.00000000 :BAN00068: 68 0.438146 0.496206 1.93505157 :BAN00069: 69 0.478456 0.569942 0.06300950 :BAN00070: 70 0.483950 0.574772 0.00195347 :BAN00071: 71 0.508591 0.598976 0.00000000 :BAN00072: 72 0.515423 0.605137 0.00000000 :BAN00073: 73 0.536438 0.632322 0.00000000 :BAN00074: 74 0.546515 0.634656 0.00000000 :BAN00075: 75 0.585587 0.694025 0.00000000 Energy to separate low and high energystates: 0.10544 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48469 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.192673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4302 5.3325 0.0264 2.1514 2.1554 2.1233 1.1414 1.0650 1.0401 1.1027 0.9834 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3382 0.0755 -0.2824 0.0062 -0.5000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3682 0.2884 5.2571 0.4253 0.0202 0.3306 VXX VYY VZZ UP TO R :VZZ001: -0.90230 0.27086 0.63144 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.909762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0576 0.0264 2.1550 2.1504 2.1210 1.4393 1.2824 1.5047 1.3944 1.4368 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3644 0.2892 6.9821 0.4008 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.52090 -0.69921 1.22011 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813163 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588410.0172 0.0103 0.5295 0.5281 0.5307 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2596 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2859 1.5709 0.2901 0.0575 0.3941 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26029 2.65103 0.47004 -0.20975 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060013 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7515 -0.3985 0.0053 -0.2761 0.0009 -0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1904 0.2850 0.2000 0.3436 0.0232 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78343 -0.83760 4.40009 4.38334 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.895513578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137194239 Ry :2S 001: 2S -59.076911002 Ry :2PP001: 2P* -50.878227424 Ry :2P 001: 2P -49.963082625 Ry :3S 001: 3S -5.841161183 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137204852 Ry :2S 002: 2S -59.077016617 Ry :2PP002: 2P* -50.878318015 Ry :2P 002: 2P -49.963174539 Ry :3S 002: 3S -5.841424372 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.626 389.625 0.803 0.000 :1S 003: 1S -858.597332938 Ry :2S 003: 2S -108.076927024 Ry :2PP003: 2P* -96.557424887 Ry :2P 003: 2P -93.875657786 Ry :3S 003: 3S -12.950869045 Ry :3PP003: 3P* -9.080457401 Ry :3P 003: 3P -8.710461301 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446562797 Ry :2S 004: 2S -430.952757266 Ry :2PP004: 2P* -406.070697321 Ry :2P 004: 2P -378.049468841 Ry :3S 004: 3S -90.137656963 Ry :3PP004: 3P* -79.675212486 Ry :3P 004: 3P -74.261749291 Ry :3DD004: 3D* -55.838606963 Ry :3D 004: 3D -54.683311748 Ry :4S 004: 4S -16.850106747 Ry :4PP004: 4P* -13.046606654 Ry :4P 004: 4P -11.909126319 Ry :4DD004: 4D* -5.687838833 Ry :4D 004: 4D -5.494741061 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095697 0.000000 14798.376433 14804.472130 :RTO002: 2 6.097290 0.000000 14798.373191 14804.470482 :RTO003: 3 40.483814 0.000000 34820.810678 34861.294493 :RTO004: 4 272.518719 0.000000 320142.187562 320414.706282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4232163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121845 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01112 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4105721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0559252 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8123360 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001862 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001841 :DIS : CHARGE DISTANCE ( 0.0003751 for atom 2 spin 1) 0.0002600 :BIG check (qbig,qrms,qtot) 0.125D-03 0.195D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58238 DISTAN 0.972D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.246D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.283D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.835 RED 0.042 PRED 0.045 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.477D-03 |PRATT|= 0.225D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.869D-03 |PRATT|= 0.663D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4109315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122978 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95018859 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.707 -65.703 -0.754 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.754 0.000 -65.703 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.754000000 0.000000000 -65.703000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51361E+00 :EFG001: EFG = 0.96052 *10**21 V / m**2 V20 TOT/SRF= 0.83183 -0.02750 V22 TOT/SRF= -0.31357 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79383 0.00000 0.00000 -0.79383 0.00000 0.00000 0.00000 -0.16669 0.00000 0.00000 -0.16669 0.00000 0.00000 0.00000 0.96052 0.00000 0.00000 0.96052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65292 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51342E+00 :EFG002: EFG = 0.95399 *10**21 V / m**2 V20 TOT/SRF= 0.82618 -0.02736 V22 TOT/SRF= -0.26574 -0.00110 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74274 0.00000 0.00000 -0.74274 0.00000 0.00000 0.00000 -0.21125 0.00000 0.00000 -0.21125 0.00000 0.00000 0.00000 0.95399 0.00000 0.00000 0.95399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55712 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29407E+00 :EFG003: EFG = 0.42868 *10**21 V / m**2 V20 TOT/SRF= -0.16253 0.00143 V22 TOT/SRF= -0.33482 -0.00616 V22M TOT/SRF= 0.00371 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24099 0.00371 0.00000 -0.24101 0.00000 0.00000 0.00371 0.42866 0.00000 0.00000 0.42868 0.00000 0.00000 0.00000 -0.18768 0.00000 0.00000 -0.18768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0055 0.0000 -0.0055 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.12441 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17335E+00 :EFG004: EFG = -8.82667 *10**21 V / m**2 V20 TOT/SRF= 3.82401 0.02138 V22 TOT/SRF= -6.61887 -0.03679 V22M TOT/SRF= -0.01274 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82666 -0.01274 0.00000 -8.82667 0.00000 0.00000 -0.01274 4.41107 0.00000 0.00000 4.41108 0.00000 0.00000 0.00000 4.41559 0.00000 0.00000 4.41559 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.150 -455.148 -1.367 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748078E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436024E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153732E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153732E-04 :DEN : DENSITY INTEGRALS = -24452.62250964 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35626 -0.35626 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60361 -0.60361 :VZERO:v0,v0c,v0x -1.13429 -0.35626 -0.77803 v5,v5c,v5x -1.13429 -0.35626 -0.77803 :VZERY:v0,v0c,v0x -1.41306 -0.60361 -0.80946 v5,v5c,v5x -1.41306 -0.60361 -0.80946 :VZERX:v0,v0c,v0x -0.46390 0.19290 -0.65679 v5,v5c,v5x -0.46390 0.19290 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830363 -3.3823790 -3.3814024 -3.3807700 -3.3772523 :EIG00006: -3.3767327 -3.3755932 -3.3751100 -3.3721847 -3.3716010 :EIG00011: -3.3715290 -3.3709901 -2.0355337 -2.0354677 -2.0353422 :EIG00016: -2.0353166 -2.0353102 -2.0352507 -2.0351874 -2.0351833 :EIG00021: -2.0351732 -2.0351671 -2.0349510 -2.0349483 -2.0344578 :EIG00026: -2.0344454 -2.0343741 -2.0342388 -2.0341939 -2.0341438 :EIG00031: -2.0340680 -2.0340512 -1.4886410 -1.4790915 -0.4314403 :EIG00036: -0.4308918 -0.4258378 -0.3863173 -0.3806824 -0.3806820 :EIG00041: -0.3410983 -0.2411196 -0.2237407 -0.2038769 0.1554497 :EIG00046: 0.1716605 0.1821735 0.2748321 0.2869205 0.2881501 :EIG00051: 0.2955565 0.2991499 0.3263922 0.3389845 0.3549869 :EIG00056: 0.3551974 0.3710438 0.3720772 0.3844133 0.3888165 :EIG00061: 0.4296080 0.4314790 0.4348157 0.4412486 0.4537621 :EIG00066: 0.4555877 0.4731882 0.4737437 0.4927460 0.4937075 :EIG00071: 0.5154488 0.5368935 0.5465149 0.5878554 0.6940357 :EIG00076: 0.7004049 0.7012745 0.7537660 0.7669643 0.8228716 :EIG00081: 0.8280700 0.8540462 0.8794555 0.9339676 0.9342005 :EIG00086: 0.9368122 0.9402766 0.9512860 0.9723725 0.9807691 :EIG00091: 1.0270123 1.0992319 1.0993286 1.1022468 1.1052761 :EIG00096: 1.1238905 1.1331678 1.1534340 1.1544615 1.1560629 :EIG00101: 1.1594861 1.1618587 1.1618852 1.1740034 1.1775447 :EIG00106: 1.1804988 1.1885831 1.2081179 1.2083591 1.2375750 :EIG00111: 1.2603039 1.2726105 1.3126955 1.3775029 1.3775126 :EIG00116: 1.4449072 1.4464957 1.4821126 1.5005005 1.5058263 :EIG00121: 1.5096754 1.5307692 1.5423174 1.5607618 1.5610499 :EIG00126: 1.5635548 1.6004826 1.6138765 1.6342194 1.6398473 :EIG00131: 1.7236466 1.7308672 1.7605383 1.7961131 1.8690704 :EIG00136: 1.8801289 1.9236174 1.9353621 1.9371228 1.9980484 :EIG00141: 1.9981870 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387709 0.418006 2.00000000 :BAN00061: 61 0.400380 0.432993 2.00000000 :BAN00062: 62 0.414950 0.435638 2.00000000 :BAN00063: 63 0.417163 0.449965 2.00000000 :BAN00064: 64 0.418297 0.455271 2.00000000 :BAN00065: 65 0.426131 0.470076 2.00000000 :BAN00066: 66 0.427597 0.473268 2.00000000 :BAN00067: 67 0.437520 0.480582 2.00000000 :BAN00068: 68 0.438161 0.496218 1.93505138 :BAN00069: 69 0.478467 0.569950 0.06299963 :BAN00070: 70 0.483961 0.574782 0.00194899 :BAN00071: 71 0.508603 0.598986 0.00000000 :BAN00072: 72 0.515432 0.605146 0.00000000 :BAN00073: 73 0.536448 0.632333 0.00000000 :BAN00074: 74 0.546526 0.634667 0.00000000 :BAN00075: 75 0.585598 0.694036 0.00000000 Energy to separate low and high energystates: 0.10545 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48470 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.192151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4301 5.3320 0.0264 2.1514 2.1554 2.1233 1.1413 1.0650 1.0400 1.1026 0.9832 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3682 0.2884 5.2566 0.4253 0.0202 0.3306 VXX VYY VZZ UP TO R :VZZ001: -0.90290 0.26921 0.63368 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.910193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0581 0.0264 2.1550 2.1504 2.1210 1.4393 1.2825 1.5048 1.3945 1.4368 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3644 0.2892 6.9825 0.4009 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.52138 -0.69930 1.22068 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588410.0172 0.0103 0.5296 0.5281 0.5307 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2859 1.5709 0.2901 0.0575 0.3941 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26044 2.65237 0.47055 -0.21011 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060037 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2054 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7515 -0.3985 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1904 0.2850 0.2001 0.3437 0.0232 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78323 -0.83806 4.40008 4.38315 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.894116313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137153685 Ry :2S 001: 2S -59.076870355 Ry :2PP001: 2P* -50.878186649 Ry :2P 001: 2P -49.963041869 Ry :3S 001: 3S -5.841130127 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137251794 Ry :2S 002: 2S -59.077052913 Ry :2PP002: 2P* -50.878356095 Ry :2P 002: 2P -49.963212464 Ry :3S 002: 3S -5.841436847 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.536 389.535 0.688 0.000 :1S 003: 1S -858.597319000 Ry :2S 003: 2S -108.076913352 Ry :2PP003: 2P* -96.557411103 Ry :2P 003: 2P -93.875644018 Ry :3S 003: 3S -12.950858920 Ry :3PP003: 3P* -9.080447289 Ry :3P 003: 3P -8.710451259 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446583681 Ry :2S 004: 2S -430.952774839 Ry :2PP004: 2P* -406.070715673 Ry :2P 004: 2P -378.049486932 Ry :3S 004: 3S -90.137667022 Ry :3PP004: 3P* -79.675222920 Ry :3P 004: 3P -74.261759357 Ry :3DD004: 3D* -55.838618096 Ry :3D 004: 3D -54.683322749 Ry :4S 004: 4S -16.850109647 Ry :4PP004: 4P* -13.046609348 Ry :4P 004: 4P -11.909128700 Ry :4DD004: 4D* -5.687840648 Ry :4D 004: 4D -5.494742779 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095618 0.000000 14798.376245 14804.471863 :RTO002: 2 6.097251 0.000000 14798.373752 14804.471004 :RTO003: 3 40.483857 0.000000 34820.810581 34861.294438 :RTO004: 4 272.519235 0.000000 320142.188684 320414.707919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4232407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0558847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0561913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121917 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01134 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4109315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122978 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004151 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001385 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001442 :DIS : CHARGE DISTANCE ( 0.0004426 for atom 1 spin 1) 0.0002558 :BIG check (qbig,qrms,qtot) 0.148D-03 0.207D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58292 DISTAN 0.809D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.254D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.286D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Bounds 0.101D+00 0.200D+00 0.116D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.862 RED 1.011 PRED 0.980 NEXT 0.863 :INFO : DMIXM and Projections 0.101D+00 0.863D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.187D-03 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.376D-03 |PRATT|= 0.664D-03 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4110593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122839 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95019126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.617 -65.613 -0.679 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.679 0.000 -65.613 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.679000000 0.000000000 -65.613000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51361E+00 :EFG001: EFG = 0.95924 *10**21 V / m**2 V20 TOT/SRF= 0.83072 -0.02749 V22 TOT/SRF= -0.31347 -0.00122 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79309 0.00000 0.00000 -0.79309 0.00000 0.00000 0.00000 -0.16615 0.00000 0.00000 -0.16615 0.00000 0.00000 0.00000 0.95924 0.00000 0.00000 0.95924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65359 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51343E+00 :EFG002: EFG = 0.95350 *10**21 V / m**2 V20 TOT/SRF= 0.82575 -0.02736 V22 TOT/SRF= -0.26643 -0.00109 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74318 0.00000 0.00000 -0.74318 0.00000 0.00000 0.00000 -0.21031 0.00000 0.00000 -0.21031 0.00000 0.00000 0.00000 0.95350 0.00000 0.00000 0.95350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.55886 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29408E+00 :EFG003: EFG = 0.42993 *10**21 V / m**2 V20 TOT/SRF= -0.16256 0.00143 V22 TOT/SRF= -0.33606 -0.00616 V22M TOT/SRF= 0.00360 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24220 0.00360 0.00000 -0.24222 0.00000 0.00000 0.00360 0.42991 0.00000 0.00000 0.42993 0.00000 0.00000 0.00000 -0.18771 0.00000 0.00000 -0.18771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0054 0.0000 -0.0054 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.12678 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17336E+00 :EFG004: EFG = -8.82756 *10**21 V / m**2 V20 TOT/SRF= 3.82433 0.02138 V22 TOT/SRF= -6.61957 -0.03679 V22M TOT/SRF= -0.01240 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.82754 -0.01240 0.00000 -8.82756 0.00000 0.00000 -0.01240 4.41159 0.00000 0.00000 4.41160 0.00000 0.00000 0.00000 4.41596 0.00000 0.00000 4.41596 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0009 0.0000 0.0009 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.1 :ETA004: ASYMM. ETA = 0.00049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.094 -455.093 -1.181 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2751799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2748204E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3436213E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153441E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2153441E-04 :DEN : DENSITY INTEGRALS = -24452.62338811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35627 -0.35627 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60361 -0.60361 :VZERO:v0,v0c,v0x -1.13430 -0.35627 -0.77803 v5,v5c,v5x -1.13430 -0.35627 -0.77803 :VZERY:v0,v0c,v0x -1.41307 -0.60361 -0.80946 v5,v5c,v5x -1.41307 -0.60361 -0.80946 :VZERX:v0,v0c,v0x -0.46390 0.19290 -0.65679 v5,v5c,v5x -0.46390 0.19290 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830254 -3.3823812 -3.3813951 -3.3807626 -3.3772396 :EIG00006: -3.3767368 -3.3755895 -3.3751063 -3.3721676 -3.3715831 :EIG00011: -3.3715337 -3.3709956 -2.0355295 -2.0354633 -2.0353380 :EIG00016: -2.0353123 -2.0353060 -2.0352467 -2.0351832 -2.0351791 :EIG00021: -2.0351689 -2.0351628 -2.0349469 -2.0349443 -2.0344537 :EIG00026: -2.0344413 -2.0343700 -2.0342347 -2.0341896 -2.0341395 :EIG00031: -2.0340637 -2.0340469 -1.4886397 -1.4790901 -0.4314390 :EIG00036: -0.4308901 -0.4258353 -0.3863151 -0.3806812 -0.3806803 :EIG00041: -0.3410931 -0.2411149 -0.2237358 -0.2038724 0.1554550 :EIG00046: 0.1716651 0.1821793 0.2748374 0.2869259 0.2881561 :EIG00051: 0.2955606 0.2991547 0.3263977 0.3389896 0.3549923 :EIG00056: 0.3552031 0.3710502 0.3720825 0.3844193 0.3888222 :EIG00061: 0.4296131 0.4314837 0.4348214 0.4412538 0.4537677 :EIG00066: 0.4555942 0.4731933 0.4737487 0.4927513 0.4937135 :EIG00071: 0.5154538 0.5368990 0.5465197 0.5878581 0.6940400 :EIG00076: 0.7004093 0.7012792 0.7537709 0.7669690 0.8228751 :EIG00081: 0.8280739 0.8540513 0.8794611 0.9339714 0.9342041 :EIG00086: 0.9368156 0.9402801 0.9512880 0.9723759 0.9807743 :EIG00091: 1.0270147 1.0992338 1.0993303 1.1022485 1.1052809 :EIG00096: 1.1238925 1.1331694 1.1534353 1.1544642 1.1560641 :EIG00101: 1.1594879 1.1618610 1.1618874 1.1740060 1.1775459 :EIG00106: 1.1804999 1.1885847 1.2081223 1.2083637 1.2375774 :EIG00111: 1.2603078 1.2726148 1.3126990 1.3775069 1.3775164 :EIG00116: 1.4449112 1.4465007 1.4821174 1.5005053 1.5058307 :EIG00121: 1.5096802 1.5307740 1.5423218 1.5607656 1.5610537 :EIG00126: 1.5635602 1.6004875 1.6138802 1.6342246 1.6398535 :EIG00131: 1.7236509 1.7308715 1.7605430 1.7961187 1.8690759 :EIG00136: 1.8801345 1.9236215 1.9353672 1.9371274 1.9980537 :EIG00141: 1.9981923 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387715 0.418013 2.00000000 :BAN00061: 61 0.400385 0.432998 2.00000000 :BAN00062: 62 0.414935 0.435644 2.00000000 :BAN00063: 63 0.417169 0.449971 2.00000000 :BAN00064: 64 0.418297 0.455278 2.00000000 :BAN00065: 65 0.426137 0.470082 2.00000000 :BAN00066: 66 0.427602 0.473278 2.00000000 :BAN00067: 67 0.437525 0.480587 2.00000000 :BAN00068: 68 0.438161 0.496223 1.93505235 :BAN00069: 69 0.478472 0.569957 0.06299980 :BAN00070: 70 0.483966 0.574786 0.00194785 :BAN00071: 71 0.508608 0.598990 0.00000000 :BAN00072: 72 0.515437 0.605150 0.00000000 :BAN00073: 73 0.536452 0.632338 0.00000000 :BAN00074: 74 0.546532 0.634672 0.00000000 :BAN00075: 75 0.585602 0.694040 0.00000000 Energy to separate low and high energystates: 0.10546 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48471 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.192795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4302 5.3327 0.0264 2.1514 2.1554 2.1233 1.1414 1.0651 1.0401 1.1027 0.9834 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3382 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3682 0.2884 5.2572 0.4253 0.0202 0.3306 VXX VYY VZZ UP TO R :VZZ001: -0.90291 0.26851 0.63440 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.909627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0575 0.0264 2.1550 2.1504 2.1210 1.4392 1.2824 1.5047 1.3944 1.4367 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3644 0.2892 6.9820 0.4009 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.52051 -0.70080 1.22131 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588410.0172 0.0103 0.5296 0.5281 0.5307 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2859 1.5709 0.2901 0.0575 0.3941 0.0099 0.4155 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26078 2.65037 0.47025 -0.20946 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060032 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2053 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7515 -0.3985 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1904 0.2850 0.2000 0.3437 0.0232 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78391 -0.83732 4.40041 4.38350 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.893491547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137186184 Ry :2S 001: 2S -59.076900723 Ry :2PP001: 2P* -50.878217430 Ry :2P 001: 2P -49.963072614 Ry :3S 001: 3S -5.841151467 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137216895 Ry :2S 002: 2S -59.077015817 Ry :2PP002: 2P* -50.878319225 Ry :2P 002: 2P -49.963175580 Ry :3S 002: 3S -5.841404947 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.510 389.510 0.583 0.000 :1S 003: 1S -858.597313091 Ry :2S 003: 2S -108.076907622 Ry :2PP003: 2P* -96.557405318 Ry :2P 003: 2P -93.875638240 Ry :3S 003: 3S -12.950854704 Ry :3PP003: 3P* -9.080443082 Ry :3P 003: 3P -8.710447084 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446590780 Ry :2S 004: 2S -430.952780734 Ry :2PP004: 2P* -406.070721855 Ry :2P 004: 2P -378.049493018 Ry :3S 004: 3S -90.137670141 Ry :3PP004: 3P* -79.675226178 Ry :3P 004: 3P -74.261762479 Ry :3DD004: 3D* -55.838621613 Ry :3D 004: 3D -54.683326218 Ry :4S 004: 4S -16.850110208 Ry :4PP004: 4P* -13.046609840 Ry :4P 004: 4P -11.909129086 Ry :4DD004: 4D* -5.687840849 Ry :4D 004: 4D -5.494742947 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095673 0.000000 14798.376464 14804.472137 :RTO002: 2 6.097143 0.000000 14798.373640 14804.470783 :RTO003: 3 40.483854 0.000000 34820.810537 34861.294391 :RTO004: 4 272.519363 0.000000 320142.189086 320414.708449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4232109 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0555047 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121900 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01105 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4110593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122839 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001244 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001314 :DIS : CHARGE DISTANCE ( 0.0003979 for atom 2 spin 1) 0.0002256 :BIG check (qbig,qrms,qtot) 0.133D-03 0.181D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58310 DISTAN 0.768D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.241D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.289D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Bounds 0.106D+00 0.200D+00 0.198D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 2.890 RED 0.948 PRED 0.863 NEXT 0.504 :INFO : DMIXM and Projections 0.106D+00 0.504D+00 :DIRP : |BROYD|= 0.189D-02 |PRATT|= 0.189D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.371D-02 |PRATT|= 0.664D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4124878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121357 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95018328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.586 -65.583 -0.598 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.598 0.000 -65.583 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.598000000 0.000000000 -65.583000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51366E+00 :EFG001: EFG = 0.94471 *10**21 V / m**2 V20 TOT/SRF= 0.81814 -0.02746 V22 TOT/SRF= -0.31267 -0.00125 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78503 0.00000 0.00000 -0.78503 0.00000 0.00000 0.00000 -0.15968 0.00000 0.00000 -0.15968 0.00000 0.00000 0.00000 0.94471 0.00000 0.00000 0.94471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.66195 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51351E+00 :EFG002: EFG = 0.94782 *10**21 V / m**2 V20 TOT/SRF= 0.82083 -0.02736 V22 TOT/SRF= -0.27387 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74778 0.00000 0.00000 -0.74778 0.00000 0.00000 0.00000 -0.20004 0.00000 0.00000 -0.20004 0.00000 0.00000 0.00000 0.94782 0.00000 0.00000 0.94782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.57790 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.44415 *10**21 V / m**2 V20 TOT/SRF= -0.16276 0.00143 V22 TOT/SRF= -0.35018 -0.00616 V22M TOT/SRF= 0.00158 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25621 0.00158 0.00000 -0.25622 0.00000 0.00000 0.00158 0.44415 0.00000 0.00000 0.44415 0.00000 0.00000 0.00000 -0.18793 0.00000 0.00000 -0.18793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0023 0.0000 -0.0023 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.15373 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17339E+00 :EFG004: EFG = -8.83766 *10**21 V / m**2 V20 TOT/SRF= 3.82800 0.02140 V22 TOT/SRF= -6.62755 -0.03680 V22M TOT/SRF= -0.00817 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.83765 -0.00817 0.00000 -8.83766 0.00000 0.00000 -0.00817 4.41746 0.00000 0.00000 4.41746 0.00000 0.00000 0.00000 4.42019 0.00000 0.00000 4.42019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0006 0.0000 0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00031 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 454.694 -454.694 -0.174 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2755226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2749646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438309E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438309E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2149985E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2149985E-04 :DEN : DENSITY INTEGRALS = -24452.63042570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35633 -0.35633 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13436 -0.35633 -0.77804 v5,v5c,v5x -1.13436 -0.35633 -0.77804 :VZERY:v0,v0c,v0x -1.41314 -0.60366 -0.80948 v5,v5c,v5x -1.41314 -0.60366 -0.80948 :VZERX:v0,v0c,v0x -0.46390 0.19290 -0.65680 v5,v5c,v5x -0.46390 0.19290 -0.65680 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830127 -3.3823615 -3.3813656 -3.3807333 -3.3772281 :EIG00006: -3.3767162 -3.3755583 -3.3750751 -3.3721393 -3.3715556 :EIG00011: -3.3714873 -3.3709485 -2.0354834 -2.0354161 -2.0352919 :EIG00016: -2.0352663 -2.0352599 -2.0352024 -2.0351385 -2.0351322 :EIG00021: -2.0351216 -2.0351155 -2.0349026 -2.0349000 -2.0344092 :EIG00026: -2.0343966 -2.0343249 -2.0341897 -2.0341427 -2.0340921 :EIG00031: -2.0340164 -2.0339999 -1.4886149 -1.4790656 -0.4314145 :EIG00036: -0.4308611 -0.4258008 -0.3862834 -0.3806579 -0.3806521 :EIG00041: -0.3410402 -0.2410661 -0.2236853 -0.2038253 0.1555057 :EIG00046: 0.1717110 0.1822321 0.2748802 0.2869683 0.2882061 :EIG00051: 0.2956045 0.2992013 0.3264327 0.3390333 0.3550398 :EIG00056: 0.3552528 0.3711028 0.3721180 0.3844614 0.3888642 :EIG00061: 0.4296519 0.4315318 0.4348612 0.4412886 0.4538013 :EIG00066: 0.4556396 0.4732230 0.4737865 0.4927916 0.4937605 :EIG00071: 0.5154792 0.5369350 0.5465483 0.5878938 0.6940830 :EIG00076: 0.7004476 0.7013214 0.7538230 0.7670147 0.8229149 :EIG00081: 0.8281154 0.8540994 0.8795103 0.9340138 0.9342456 :EIG00086: 0.9368564 0.9403190 0.9513179 0.9724156 0.9808233 :EIG00091: 1.0270481 1.0992620 1.0993574 1.1022754 1.1053303 :EIG00096: 1.1239213 1.1331965 1.1534603 1.1544972 1.1560874 :EIG00101: 1.1595164 1.1618928 1.1619183 1.1740393 1.1775695 :EIG00106: 1.1805230 1.1886119 1.2081679 1.2084111 1.2376104 :EIG00111: 1.2603503 1.2726600 1.3127398 1.3775509 1.3775594 :EIG00116: 1.4449559 1.4465520 1.4821681 1.5005551 1.5058784 :EIG00121: 1.5097305 1.5308236 1.5423708 1.5608077 1.5610961 :EIG00126: 1.5636098 1.6005363 1.6139224 1.6342750 1.6399148 :EIG00131: 1.7236982 1.7309182 1.7605920 1.7961760 1.8691333 :EIG00136: 1.8801928 1.9236670 1.9354230 1.9371759 1.9981075 :EIG00141: 1.9982462 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387757 0.418054 2.00000000 :BAN00061: 61 0.400421 0.433038 2.00000000 :BAN00062: 62 0.414982 0.435684 2.00000000 :BAN00063: 63 0.417205 0.450014 2.00000000 :BAN00064: 64 0.418336 0.455323 2.00000000 :BAN00065: 65 0.426175 0.470120 2.00000000 :BAN00066: 66 0.427642 0.473306 2.00000000 :BAN00067: 67 0.437564 0.480623 2.00000000 :BAN00068: 68 0.438203 0.496264 1.93506080 :BAN00069: 69 0.478510 0.569994 0.06300464 :BAN00070: 70 0.484004 0.574823 0.00193457 :BAN00071: 71 0.508649 0.599026 0.00000000 :BAN00072: 72 0.515463 0.605187 0.00000000 :BAN00073: 73 0.536481 0.632378 0.00000000 :BAN00074: 74 0.546568 0.634711 0.00000000 :BAN00075: 75 0.585639 0.694083 0.00000000 Energy to separate low and high energystates: 0.10551 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48475 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57414 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.192512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4301 5.3324 0.0264 2.1514 2.1554 2.1233 1.1413 1.0651 1.0401 1.1025 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2527 0.3682 0.2884 5.2569 0.4253 0.0202 0.3307 VXX VYY VZZ UP TO R :VZZ001: -0.90402 0.26268 0.64134 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.909990 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4263 7.0579 0.0264 2.1550 2.1504 2.1209 1.4393 1.2825 1.5048 1.3945 1.4368 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3644 0.2892 6.9824 0.4009 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.51893 -0.70411 1.22304 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588410.0172 0.0103 0.5295 0.5281 0.5307 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2859 1.5709 0.2901 0.0575 0.3941 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26050 2.65132 0.47069 -0.21018 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060066 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2054 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2805 0.1904 0.2851 0.2001 0.3437 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78470 -0.83737 4.40114 4.38357 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.888100317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137146213 Ry :2S 001: 2S -59.076850594 Ry :2PP001: 2P* -50.878168558 Ry :2P 001: 2P -49.963023659 Ry :3S 001: 3S -5.841106444 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137332300 Ry :2S 002: 2S -59.077085154 Ry :2PP002: 2P* -50.878395910 Ry :2P 002: 2P -49.963251638 Ry :3S 002: 3S -5.841397372 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.341 389.341 -0.013 0.000 :1S 003: 1S -858.597248396 Ry :2S 003: 2S -108.076844997 Ry :2PP003: 2P* -96.557342079 Ry :2P 003: 2P -93.875575085 Ry :3S 003: 3S -12.950808537 Ry :3PP003: 3P* -9.080397029 Ry :3P 003: 3P -8.710401375 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446660752 Ry :2S 004: 2S -430.952836852 Ry :2PP004: 2P* -406.070781262 Ry :2P 004: 2P -378.049551323 Ry :3S 004: 3S -90.137694431 Ry :3PP004: 3P* -79.675252054 Ry :3P 004: 3P -74.261786809 Ry :3DD004: 3D* -55.838650461 Ry :3D 004: 3D -54.683354515 Ry :4S 004: 4S -16.850105409 Ry :4PP004: 4P* -13.046604285 Ry :4P 004: 4P -11.909122336 Ry :4DD004: 4D* -5.687832088 Ry :4D 004: 4D -5.494733826 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095636 0.000000 14798.376485 14804.472121 :RTO002: 2 6.096932 0.000000 14798.375469 14804.472402 :RTO003: 3 40.483980 0.000000 34820.810057 34861.294037 :RTO004: 4 272.520422 0.000000 320142.193675 320414.714097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4229917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0559389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121740 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01122 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4124878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121357 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000349 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000613 :DIS : CHARGE DISTANCE ( 0.0002241 for atom 2 spin 1) 0.0000965 :BIG check (qbig,qrms,qtot) 0.747D-04 0.852D-04 0.965D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58538 DISTAN 0.751D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.108D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.277D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Bounds 0.200D+00 0.200D+00 0.293D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.766 RED 0.507 PRED 0.504 NEXT 0.341 :INFO : DMIXM and Projections 0.200D+00 0.341D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.333D-03 ANGLE= 4.4 DEGREES :DIRB : |BROYD|= 0.183D-02 |PRATT|= 0.631D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4120272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562364 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557923 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121804 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95022096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.353 -65.353 -0.187 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.187 0.000 -65.353 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.187000000 0.000000000 -65.353000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.94080 *10**21 V / m**2 V20 TOT/SRF= 0.81476 -0.02747 V22 TOT/SRF= -0.31183 -0.00125 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78223 0.00000 0.00000 -0.78223 0.00000 0.00000 0.00000 -0.15857 0.00000 0.00000 -0.15857 0.00000 0.00000 0.00000 0.94080 0.00000 0.00000 0.94080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.66290 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51347E+00 :EFG002: EFG = 0.94661 *10**21 V / m**2 V20 TOT/SRF= 0.81979 -0.02738 V22 TOT/SRF= -0.27641 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74972 0.00000 0.00000 -0.74972 0.00000 0.00000 0.00000 -0.19689 0.00000 0.00000 -0.19689 0.00000 0.00000 0.00000 0.94661 0.00000 0.00000 0.94661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58400 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29412E+00 :EFG003: EFG = 0.45007 *10**21 V / m**2 V20 TOT/SRF= -0.16174 0.00144 V22 TOT/SRF= -0.35669 -0.00617 V22M TOT/SRF= 0.00036 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26331 0.00036 0.00000 -0.26331 0.00000 0.00000 0.00036 0.45007 0.00000 0.00000 0.45007 0.00000 0.00000 0.00000 -0.18676 0.00000 0.00000 -0.18676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17010 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17339E+00 :EFG004: EFG = -8.84119 *10**21 V / m**2 V20 TOT/SRF= 3.82938 0.02140 V22 TOT/SRF= -6.63029 -0.03678 V22M TOT/SRF= -0.00644 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84118 -0.00644 0.00000 -8.84119 0.00000 0.00000 -0.00644 4.41940 0.00000 0.00000 4.41940 0.00000 0.00000 0.00000 4.42179 0.00000 0.00000 4.42179 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.242 -455.242 -0.153 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750106E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438719E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438719E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147672E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147672E-04 :DEN : DENSITY INTEGRALS = -24452.63006448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35632 -0.35632 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60364 -0.60364 :VZERO:v0,v0c,v0x -1.13433 -0.35632 -0.77801 v5,v5c,v5x -1.13433 -0.35632 -0.77801 :VZERY:v0,v0c,v0x -1.41311 -0.60364 -0.80947 v5,v5c,v5x -1.41311 -0.60364 -0.80947 :VZERX:v0,v0c,v0x -0.46389 0.19289 -0.65679 v5,v5c,v5x -0.46389 0.19289 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830257 -3.3823730 -3.3813728 -3.3807404 -3.3772412 :EIG00006: -3.3767275 -3.3755653 -3.3750822 -3.3721494 -3.3715657 :EIG00011: -3.3714938 -3.3709548 -2.0354830 -2.0354155 -2.0352915 :EIG00016: -2.0352659 -2.0352595 -2.0352033 -2.0351393 -2.0351317 :EIG00021: -2.0351211 -2.0351149 -2.0349036 -2.0349009 -2.0344100 :EIG00026: -2.0343973 -2.0343252 -2.0341902 -2.0341424 -2.0340913 :EIG00031: -2.0340158 -2.0339995 -1.4886070 -1.4790574 -0.4314109 :EIG00036: -0.4308559 -0.4258025 -0.3862824 -0.3806531 -0.3806455 :EIG00041: -0.3410564 -0.2410795 -0.2236996 -0.2038369 0.1554881 :EIG00046: 0.1716983 0.1822148 0.2748660 0.2869544 0.2881948 :EIG00051: 0.2955936 0.2991865 0.3264183 0.3390195 0.3550247 :EIG00056: 0.3552390 0.3710893 0.3721038 0.3844493 0.3888495 :EIG00061: 0.4296409 0.4315184 0.4348484 0.4412761 0.4537899 :EIG00066: 0.4556329 0.4732119 0.4737737 0.4927781 0.4937501 :EIG00071: 0.5154674 0.5369242 0.5465350 0.5878871 0.6940715 :EIG00076: 0.7004371 0.7013122 0.7538086 0.7670045 0.8229068 :EIG00081: 0.8281053 0.8540851 0.8794934 0.9340047 0.9342357 :EIG00086: 0.9368493 0.9403105 0.9513169 0.9724070 0.9808085 :EIG00091: 1.0270469 1.0992680 1.0993631 1.1022766 1.1053157 :EIG00096: 1.1239264 1.1332036 1.1534712 1.1545000 1.1560972 :EIG00101: 1.1595235 1.1618978 1.1619230 1.1740351 1.1775795 :EIG00106: 1.1805350 1.1886219 1.2081544 1.2083977 1.2376138 :EIG00111: 1.2603402 1.2726491 1.3127322 1.3775444 1.3775524 :EIG00116: 1.4449482 1.4465381 1.4821539 1.5005400 1.5058678 :EIG00121: 1.5097142 1.5308115 1.5423590 1.5608020 1.5610904 :EIG00126: 1.5635922 1.6005206 1.6139172 1.6342575 1.6398947 :EIG00131: 1.7236855 1.7309089 1.7605783 1.7961587 1.8691170 :EIG00136: 1.8801773 1.9236585 1.9354093 1.9371622 1.9980907 :EIG00141: 1.9982291 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387745 0.418043 2.00000000 :BAN00061: 61 0.400410 0.433026 2.00000000 :BAN00062: 62 0.414970 0.435673 2.00000000 :BAN00063: 63 0.417193 0.450006 2.00000000 :BAN00064: 64 0.418326 0.455317 2.00000000 :BAN00065: 65 0.426164 0.470108 2.00000000 :BAN00066: 66 0.427630 0.473294 2.00000000 :BAN00067: 67 0.437555 0.480611 2.00000000 :BAN00068: 68 0.438193 0.496254 1.93504934 :BAN00069: 69 0.478498 0.569984 0.06301653 :BAN00070: 70 0.483992 0.574814 0.00193413 :BAN00071: 71 0.508635 0.599016 0.00000000 :BAN00072: 72 0.515451 0.605178 0.00000000 :BAN00073: 73 0.536468 0.632366 0.00000000 :BAN00074: 74 0.546557 0.634699 0.00000000 :BAN00075: 75 0.585626 0.694071 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48473 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57413 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.192424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4301 5.3323 0.0264 2.1514 2.1554 2.1233 1.1413 1.0651 1.0401 1.1025 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3682 0.2884 5.2568 0.4253 0.0202 0.3307 VXX VYY VZZ UP TO R :VZZ001: -0.90425 0.26148 0.64277 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.910033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0579 0.0264 2.1550 2.1504 2.1210 1.4393 1.2825 1.5048 1.3944 1.4369 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3644 0.2892 6.9824 0.4009 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.51784 -0.70501 1.22285 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588410.0172 0.0103 0.5295 0.5281 0.5307 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2859 1.5709 0.2901 0.0575 0.3941 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26027 2.65172 0.47073 -0.21045 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060042 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2054 0.0241 1.6554 1.6432 1.6433 0.0443 0.0410 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1904 0.2850 0.2001 0.3437 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78438 -0.83758 4.40101 4.38337 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.888990432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137181696 Ry :2S 001: 2S -59.076871398 Ry :2PP001: 2P* -50.878191505 Ry :2P 001: 2P -49.963046429 Ry :3S 001: 3S -5.841112872 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137375790 Ry :2S 002: 2S -59.077111961 Ry :2PP002: 2P* -50.878425215 Ry :2P 002: 2P -49.963280736 Ry :3S 002: 3S -5.841408659 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.671 389.671 -0.035 0.000 :1S 003: 1S -858.597244414 Ry :2S 003: 2S -108.076842877 Ry :2PP003: 2P* -96.557339737 Ry :2P 003: 2P -93.875572771 Ry :3S 003: 3S -12.950807542 Ry :3PP003: 3P* -9.080396163 Ry :3P 003: 3P -8.710400581 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446648589 Ry :2S 004: 2S -430.952822808 Ry :2PP004: 2P* -406.070767673 Ry :2P 004: 2P -378.049537581 Ry :3S 004: 3S -90.137676081 Ry :3PP004: 3P* -79.675233914 Ry :3P 004: 3P -74.261768485 Ry :3DD004: 3D* -55.838632728 Ry :3D 004: 3D -54.683336713 Ry :4S 004: 4S -16.850085704 Ry :4PP004: 4P* -13.046584736 Ry :4P 004: 4P -11.909102914 Ry :4DD004: 4D* -5.687813275 Ry :4D 004: 4D -5.494715084 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095653 0.000000 14798.376809 14804.472461 :RTO002: 2 6.097010 0.000000 14798.375806 14804.472816 :RTO003: 3 40.483793 0.000000 34820.809959 34861.293752 :RTO004: 4 272.519206 0.000000 320142.193983 320414.713189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4231239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0560140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121724 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01129 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4120272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562364 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557923 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121804 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0002100 for atom 2 spin 1) 0.0000665 :BIG check (qbig,qrms,qtot) 0.700D-04 0.725D-04 0.665D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58373 DISTAN 0.240D-03 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.969D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Bounds 0.257D+00 0.200D+00 0.406D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.820 RED 0.779 PRED 0.341 NEXT 0.247 :INFO : DMIXM and Projections 0.200D+00 0.247D+00 :DIRP : |BROYD|= 0.414D-03 |PRATT|= 0.109D-03 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.547D-03 |PRATT|= 0.494D-03 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4118650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121957 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95021388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.571 -65.571 -0.188 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.188 0.000 -65.571 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.188000000 0.000000000 -65.571000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.94077 *10**21 V / m**2 V20 TOT/SRF= 0.81473 -0.02747 V22 TOT/SRF= -0.31128 -0.00125 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78166 0.00000 0.00000 -0.78166 0.00000 0.00000 0.00000 -0.15911 0.00000 0.00000 -0.15911 0.00000 0.00000 0.00000 0.94077 0.00000 0.00000 0.94077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.66175 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51347E+00 :EFG002: EFG = 0.94663 *10**21 V / m**2 V20 TOT/SRF= 0.81981 -0.02738 V22 TOT/SRF= -0.27646 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74978 0.00000 0.00000 -0.74978 0.00000 0.00000 0.00000 -0.19685 0.00000 0.00000 -0.19685 0.00000 0.00000 0.00000 0.94663 0.00000 0.00000 0.94663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58410 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29411E+00 :EFG003: EFG = 0.45162 *10**21 V / m**2 V20 TOT/SRF= -0.16145 0.00144 V22 TOT/SRF= -0.35841 -0.00617 V22M TOT/SRF= 0.00008 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26520 0.00008 0.00000 -0.26520 0.00000 0.00000 0.00008 0.45162 0.00000 0.00000 0.45162 0.00000 0.00000 0.00000 -0.18643 0.00000 0.00000 -0.18643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17441 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17338E+00 :EFG004: EFG = -8.84208 *10**21 V / m**2 V20 TOT/SRF= 3.82971 0.02139 V22 TOT/SRF= -6.63100 -0.03678 V22M TOT/SRF= -0.00602 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84208 -0.00602 0.00000 -8.84208 0.00000 0.00000 -0.00602 4.41991 0.00000 0.00000 4.41992 0.00000 0.00000 0.00000 4.42217 0.00000 0.00000 4.42217 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.348 -455.348 -0.211 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750218E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438787E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147027E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147027E-04 :DEN : DENSITY INTEGRALS = -24452.62974924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35631 -0.35631 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60363 -0.60363 :VZERO:v0,v0c,v0x -1.13431 -0.35631 -0.77800 v5,v5c,v5x -1.13431 -0.35631 -0.77800 :VZERY:v0,v0c,v0x -1.41310 -0.60363 -0.80946 v5,v5c,v5x -1.41310 -0.60363 -0.80946 :VZERX:v0,v0c,v0x -0.46389 0.19289 -0.65678 v5,v5c,v5x -0.46389 0.19289 -0.65678 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830206 -3.3823702 -3.3813695 -3.3807372 -3.3772357 :EIG00006: -3.3767250 -3.3755626 -3.3750795 -3.3721458 -3.3715620 :EIG00011: -3.3714946 -3.3709558 -2.0354868 -2.0354192 -2.0352953 :EIG00016: -2.0352696 -2.0352633 -2.0352074 -2.0351434 -2.0351355 :EIG00021: -2.0351248 -2.0351187 -2.0349077 -2.0349050 -2.0344141 :EIG00026: -2.0344014 -2.0343292 -2.0341942 -2.0341462 -2.0340950 :EIG00031: -2.0340195 -2.0340033 -1.4886084 -1.4790588 -0.4314132 :EIG00036: -0.4308581 -0.4258058 -0.3862853 -0.3806551 -0.3806474 :EIG00041: -0.3410617 -0.2410844 -0.2237046 -0.2038414 0.1554834 :EIG00046: 0.1716940 0.1822104 0.2748641 0.2869527 0.2881928 :EIG00051: 0.2955893 0.2991820 0.3264188 0.3390168 0.3550213 :EIG00056: 0.3552357 0.3710871 0.3721034 0.3844483 0.3888486 :EIG00061: 0.4296394 0.4315137 0.4348476 0.4412764 0.4537913 :EIG00066: 0.4556340 0.4732143 0.4737727 0.4927769 0.4937489 :EIG00071: 0.5154699 0.5369245 0.5465362 0.5878824 0.6940678 :EIG00076: 0.7004348 0.7013096 0.7538030 0.7670011 0.8229027 :EIG00081: 0.8281015 0.8540809 0.8794899 0.9340005 0.9342311 :EIG00086: 0.9368451 0.9403064 0.9513136 0.9724027 0.9808044 :EIG00091: 1.0270434 1.0992662 1.0993612 1.1022737 1.1053104 :EIG00096: 1.1239246 1.1332018 1.1534701 1.1544980 1.1560960 :EIG00101: 1.1595217 1.1618958 1.1619210 1.1740315 1.1775783 :EIG00106: 1.1805341 1.1886206 1.2081498 1.2083928 1.2376115 :EIG00111: 1.2603356 1.2726448 1.3127281 1.3775406 1.3775486 :EIG00116: 1.4449439 1.4465330 1.4821486 1.5005347 1.5058631 :EIG00121: 1.5097088 1.5308068 1.5423539 1.5607983 1.5610866 :EIG00126: 1.5635878 1.6005153 1.6139135 1.6342524 1.6398887 :EIG00131: 1.7236802 1.7309044 1.7605733 1.7961532 1.8691110 :EIG00136: 1.8801719 1.9236542 1.9354036 1.9371571 1.9980850 :EIG00141: 1.9982234 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387744 0.418043 2.00000000 :BAN00061: 61 0.400410 0.433025 2.00000000 :BAN00062: 62 0.414966 0.435671 2.00000000 :BAN00063: 63 0.417193 0.450007 2.00000000 :BAN00064: 64 0.418326 0.455318 2.00000000 :BAN00065: 65 0.426163 0.470107 2.00000000 :BAN00066: 66 0.427630 0.473297 2.00000000 :BAN00067: 67 0.437555 0.480611 2.00000000 :BAN00068: 68 0.438192 0.496253 1.93505233 :BAN00069: 69 0.478497 0.569982 0.06301294 :BAN00070: 70 0.483991 0.574811 0.00193472 :BAN00071: 71 0.508634 0.599014 0.00000000 :BAN00072: 72 0.515453 0.605176 0.00000000 :BAN00073: 73 0.536469 0.632364 0.00000000 :BAN00074: 74 0.546557 0.634697 0.00000000 :BAN00075: 75 0.585625 0.694068 0.00000000 Energy to separate low and high energystates: 0.10548 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48473 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57412 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.192469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4301 5.3323 0.0264 2.1514 2.1554 2.1233 1.1413 1.0651 1.0401 1.1025 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2526 0.3682 0.2884 5.2569 0.4253 0.0202 0.3307 VXX VYY VZZ UP TO R :VZZ001: -0.90412 0.26192 0.64220 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.909908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0578 0.0264 2.1550 2.1504 2.1210 1.4393 1.2825 1.5048 1.3944 1.4368 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3644 0.2892 6.9823 0.4009 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.51779 -0.70478 1.22257 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813164 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588410.0172 0.0103 0.5296 0.5281 0.5307 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2859 1.5709 0.2901 0.0575 0.3941 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26037 2.65143 0.47071 -0.21034 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2054 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1904 0.2850 0.2001 0.3437 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78433 -0.83756 4.40101 4.38333 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.889231285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137190047 Ry :2S 001: 2S -59.076876850 Ry :2PP001: 2P* -50.878197403 Ry :2P 001: 2P -49.963052290 Ry :3S 001: 3S -5.841114710 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137362242 Ry :2S 002: 2S -59.077098355 Ry :2PP002: 2P* -50.878411570 Ry :2P 002: 2P -49.963267098 Ry :3S 002: 3S -5.841400614 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.736 389.736 -0.003 0.000 :1S 003: 1S -858.597251626 Ry :2S 003: 2S -108.076849654 Ry :2PP003: 2P* -96.557346651 Ry :2P 003: 2P -93.875579667 Ry :3S 003: 3S -12.950811352 Ry :3PP003: 3P* -9.080399979 Ry :3P 003: 3P -8.710404349 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446645640 Ry :2S 004: 2S -430.952820162 Ry :2PP004: 2P* -406.070764959 Ry :2P 004: 2P -378.049534890 Ry :3S 004: 3S -90.137673977 Ry :3PP004: 3P* -79.675231784 Ry :3P 004: 3P -74.261766381 Ry :3DD004: 3D* -55.838630555 Ry :3D 004: 3D -54.683334550 Ry :4S 004: 4S -16.850084319 Ry :4PP004: 4P* -13.046583399 Ry :4P 004: 4P -11.909101634 Ry :4DD004: 4D* -5.687812160 Ry :4D 004: 4D -5.494713993 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095647 0.000000 14798.376882 14804.472529 :RTO002: 2 6.097016 0.000000 14798.375666 14804.472683 :RTO003: 3 40.483754 0.000000 34820.810034 34861.293788 :RTO004: 4 272.519032 0.000000 320142.193865 320414.712896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4232571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121827 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01125 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4118650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0558117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121957 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000643 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0000643 for atom 2 spin 1) 0.0000324 :BIG check (qbig,qrms,qtot) 0.214D-04 0.284D-04 0.324D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58315 DISTAN 0.723D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.367D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Bounds 0.400D+00 0.200D+00 0.573D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.899 RED 0.375 PRED 0.247 NEXT 0.175 :INFO : DMIXM and Projections 0.200D+00 0.175D+00 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.336D-04 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.283D-03 |PRATT|= 0.186D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4119794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121858 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95019190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.612 -65.612 -0.214 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.214 0.000 -65.612 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.214000000 0.000000000 -65.612000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.94142 *10**21 V / m**2 V20 TOT/SRF= 0.81529 -0.02747 V22 TOT/SRF= -0.31048 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78119 0.00000 0.00000 -0.78119 0.00000 0.00000 0.00000 -0.16023 0.00000 0.00000 -0.16023 0.00000 0.00000 0.00000 0.94142 0.00000 0.00000 0.94142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65960 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51347E+00 :EFG002: EFG = 0.94667 *10**21 V / m**2 V20 TOT/SRF= 0.81984 -0.02737 V22 TOT/SRF= -0.27584 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74918 0.00000 0.00000 -0.74918 0.00000 0.00000 0.00000 -0.19749 0.00000 0.00000 -0.19749 0.00000 0.00000 0.00000 0.94667 0.00000 0.00000 0.94667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58277 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29412E+00 :EFG003: EFG = 0.45299 *10**21 V / m**2 V20 TOT/SRF= -0.16151 0.00144 V22 TOT/SRF= -0.35974 -0.00617 V22M TOT/SRF= -0.00001 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26649 -0.00001 0.00000 -0.26649 0.00000 0.00000 -0.00001 0.45299 0.00000 0.00000 0.45299 0.00000 0.00000 0.00000 -0.18650 0.00000 0.00000 -0.18650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17659 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17339E+00 :EFG004: EFG = -8.84307 *10**21 V / m**2 V20 TOT/SRF= 3.83000 0.02139 V22 TOT/SRF= -6.63182 -0.03678 V22M TOT/SRF= -0.00568 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84307 -0.00568 0.00000 -8.84307 0.00000 0.00000 -0.00568 4.42057 0.00000 0.00000 4.42057 0.00000 0.00000 0.00000 4.42250 0.00000 0.00000 4.42250 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.343 -455.343 -0.286 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750351E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438909E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146662E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146662E-04 :DEN : DENSITY INTEGRALS = -24452.63009010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35632 -0.35632 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60363 -0.60363 :VZERO:v0,v0c,v0x -1.13432 -0.35632 -0.77800 v5,v5c,v5x -1.13432 -0.35632 -0.77800 :VZERY:v0,v0c,v0x -1.41310 -0.60363 -0.80947 v5,v5c,v5x -1.41310 -0.60363 -0.80947 :VZERX:v0,v0c,v0x -0.46389 0.19289 -0.65678 v5,v5c,v5x -0.46389 0.19289 -0.65678 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830136 -3.3823651 -3.3813670 -3.3807346 -3.3772284 :EIG00006: -3.3767202 -3.3755604 -3.3750772 -3.3721427 -3.3715587 :EIG00011: -3.3714956 -3.3709570 -2.0354888 -2.0354211 -2.0352973 :EIG00016: -2.0352717 -2.0352653 -2.0352096 -2.0351456 -2.0351374 :EIG00021: -2.0351267 -2.0351206 -2.0349098 -2.0349072 -2.0344163 :EIG00026: -2.0344035 -2.0343314 -2.0341964 -2.0341481 -2.0340969 :EIG00031: -2.0340215 -2.0340052 -1.4886067 -1.4790571 -0.4314109 :EIG00036: -0.4308561 -0.4258035 -0.3862830 -0.3806529 -0.3806455 :EIG00041: -0.3410594 -0.2410821 -0.2237024 -0.2038392 0.1554863 :EIG00046: 0.1716966 0.1822128 0.2748675 0.2869557 0.2881943 :EIG00051: 0.2955921 0.2991847 0.3264227 0.3390199 0.3550238 :EIG00056: 0.3552379 0.3710890 0.3721069 0.3844495 0.3888519 :EIG00061: 0.4296413 0.4315162 0.4348492 0.4412803 0.4537948 :EIG00066: 0.4556351 0.4732186 0.4737763 0.4927800 0.4937507 :EIG00071: 0.5154742 0.5369263 0.5465405 0.5878854 0.6940706 :EIG00076: 0.7004377 0.7013116 0.7538057 0.7670037 0.8229054 :EIG00081: 0.8281046 0.8540832 0.8794932 0.9340034 0.9342337 :EIG00086: 0.9368478 0.9403092 0.9513162 0.9724052 0.9808074 :EIG00091: 1.0270459 1.0992682 1.0993632 1.1022760 1.1053126 :EIG00096: 1.1239264 1.1332035 1.1534717 1.1544999 1.1560978 :EIG00101: 1.1595236 1.1618977 1.1619228 1.1740341 1.1775800 :EIG00106: 1.1805357 1.1886222 1.2081526 1.2083952 1.2376136 :EIG00111: 1.2603386 1.2726473 1.3127309 1.3775428 1.3775509 :EIG00116: 1.4449463 1.4465355 1.4821511 1.5005371 1.5058660 :EIG00121: 1.5097117 1.5308093 1.5423562 1.5608010 1.5610891 :EIG00126: 1.5635908 1.6005176 1.6139162 1.6342549 1.6398909 :EIG00131: 1.7236829 1.7309072 1.7605762 1.7961565 1.8691138 :EIG00136: 1.8801751 1.9236571 1.9354065 1.9371601 1.9980878 :EIG00141: 1.9982262 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387746 0.418044 2.00000000 :BAN00061: 61 0.400413 0.433027 2.00000000 :BAN00062: 62 0.414965 0.435673 2.00000000 :BAN00063: 63 0.417197 0.450008 2.00000000 :BAN00064: 64 0.418328 0.455319 2.00000000 :BAN00065: 65 0.426165 0.470110 2.00000000 :BAN00066: 66 0.427632 0.473302 2.00000000 :BAN00067: 67 0.437557 0.480615 2.00000000 :BAN00068: 68 0.438193 0.496255 1.93505865 :BAN00069: 69 0.478501 0.569985 0.06300614 :BAN00070: 70 0.483994 0.574814 0.00193521 :BAN00071: 71 0.508637 0.599017 0.00000000 :BAN00072: 72 0.515458 0.605179 0.00000000 :BAN00073: 73 0.536473 0.632367 0.00000000 :BAN00074: 74 0.546559 0.634700 0.00000000 :BAN00075: 75 0.585628 0.694071 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48474 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57413 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.192551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3967 6.4301 5.3324 0.0264 2.1514 2.1554 2.1233 1.1413 1.0651 1.0401 1.1025 0.9833 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3089 0.2527 0.3682 0.2884 5.2570 0.4253 0.0202 0.3307 VXX VYY VZZ UP TO R :VZZ001: -0.90371 0.26314 0.64058 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.909836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4264 7.0577 0.0264 2.1550 2.1504 2.1210 1.4392 1.2825 1.5048 1.3944 1.4368 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3047 0.2545 0.3644 0.2892 6.9822 0.4009 0.0201 0.3288 VXX VYY VZZ UP TO R :VZZ002: -0.51825 -0.70381 1.22206 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.813165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1951 1.588410.0172 0.0103 0.5296 0.5281 0.5307 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0761 0.2859 1.5709 0.2901 0.0575 0.3941 0.0099 0.4156 QXX QXY QYY QZZ UP TO R :VZZ003: -0.26047 2.65124 0.47068 -0.21021 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.060042 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8878 4.9419 0.2054 0.0241 1.6554 1.6432 1.6432 0.0443 0.0410 0.0470 0.0462 0.0268 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0351 0.2804 0.1904 0.2850 0.2001 0.3437 0.0232 0.3948 QXX QXY QYY QZZ UP TO R :VZZ004: -8.78442 -0.83752 4.40105 4.38336 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.889056544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1117263063 = 26.5302987292 sum_i Sigma_oo(i)*n(i)/2= 83.0257919389 *n/2= 83.3228428708 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1165256906 = 26.5322417667 sum_i Sigma_oo(i)*n(i)/2= 82.9878365439 *n/2= 83.3577161058 :EORB -1.24246631824 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137189893 Ry :2S 001: 2S -59.076877464 Ry :2PP001: 2P* -50.878197934 Ry :2P 001: 2P -49.963052831 Ry :3S 001: 3S -5.841115413 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137341783 Ry :2S 002: 2S -59.077082317 Ry :2PP002: 2P* -50.878394866 Ry :2P 002: 2P -49.963250457 Ry :3S 002: 3S -5.841393326 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.736 389.736 0.042 0.000 :1S 003: 1S -858.597259649 Ry :2S 003: 2S -108.076856220 Ry :2PP003: 2P* -96.557353507 Ry :2P 003: 2P -93.875586486 Ry :3S 003: 3S -12.950813728 Ry :3PP003: 3P* -9.080402315 Ry :3P 003: 3P -8.710406601 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446641403 Ry :2S 004: 2S -430.952816919 Ry :2PP004: 2P* -406.070761500 Ry :2P 004: 2P -378.049531503 Ry :3S 004: 3S -90.137672421 Ry :3PP004: 3P* -79.675230149 Ry :3P 004: 3P -74.261764817 Ry :3DD004: 3D* -55.838628785 Ry :3D 004: 3D -54.683332806 Ry :4S 004: 4S -16.850083625 Ry :4PP004: 4P* -13.046582697 Ry :4P 004: 4P -11.909100940 Ry :4DD004: 4D* -5.687811432 Ry :4D 004: 4D -5.494713263 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.095645 0.000000 14798.376882 14804.472527 :RTO002: 2 6.097026 0.000000 14798.375461 14804.472486 :RTO003: 3 40.483788 0.000000 34820.810166 34861.293954 :RTO004: 4 272.519120 0.000000 320142.193673 320414.712794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4232420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121848 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.01122 0.99997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4119794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121858 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0000206 for atom 2 spin 1) 0.0000090 :BIG check (qbig,qrms,qtot) 0.686D-05 0.820D-05 0.903D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58316 DISTAN 0.254D-04 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.106D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.296D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Bounds 0.400D+00 0.200D+00 0.261D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.965 RED 0.290 PRED 0.175 NEXT 0.383 :INFO : DMIXM and Projections 0.200D+00 0.383D+00 :DIRP : |BROYD|= 0.248D-04 |PRATT|= 0.121D-04 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.461D-04 |PRATT|= 0.539D-04 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4119967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121848 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95019149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.607 -65.607 -0.244 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.244 0.000 -65.607 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.244000000 0.000000000 -65.607000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51363E+00 :EFG001: EFG = 0.94145 *10**21 V / m**2 V20 TOT/SRF= 0.81532 -0.02747 V22 TOT/SRF= -0.31038 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78110 0.00000 0.00000 -0.78110 0.00000 0.00000 0.00000 -0.16035 0.00000 0.00000 -0.16035 0.00000 0.00000 0.00000 0.94145 0.00000 0.00000 0.94145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65936 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51347E+00 :EFG002: EFG = 0.94656 *10**21 V / m**2 V20 TOT/SRF= 0.81975 -0.02737 V22 TOT/SRF= -0.27578 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74906 0.00000 0.00000 -0.74906 0.00000 0.00000 0.00000 -0.19750 0.00000 0.00000 -0.19750 0.00000 0.00000 0.00000 0.94656 0.00000 0.00000 0.94656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58270 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29412E+00 :EFG003: EFG = 0.45317 *10**21 V / m**2 V20 TOT/SRF= -0.16153 0.00144 V22 TOT/SRF= -0.35992 -0.00617 V22M TOT/SRF= 0.00000 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26666 0.00000 0.00000 -0.26666 0.00000 0.00000 0.00000 0.45317 0.00000 0.00000 0.45317 0.00000 0.00000 0.00000 -0.18652 0.00000 0.00000 -0.18652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17685 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17339E+00 :EFG004: EFG = -8.84322 *10**21 V / m**2 V20 TOT/SRF= 3.83002 0.02139 V22 TOT/SRF= -6.63195 -0.03678 V22M TOT/SRF= -0.00566 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84321 -0.00566 0.00000 -8.84322 0.00000 0.00000 -0.00566 4.42068 0.00000 0.00000 4.42068 0.00000 0.00000 0.00000 4.42253 0.00000 0.00000 4.42253 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.335 -455.335 -0.288 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750368E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438918E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146617E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146617E-04 :DEN : DENSITY INTEGRALS = -24452.63029765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35632 -0.35632 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60364 -0.60364 :VZERO:v0,v0c,v0x -1.13432 -0.35632 -0.77800 v5,v5c,v5x -1.13432 -0.35632 -0.77800 :VZERY:v0,v0c,v0x -1.41310 -0.60364 -0.80947 v5,v5c,v5x -1.41310 -0.60364 -0.80947 :VZERX:v0,v0c,v0x -0.46389 0.19289 -0.65678 v5,v5c,v5x -0.46389 0.19289 -0.65678 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830130 -3.3823644 -3.3813668 -3.3807344 -3.3772279 :EIG00006: -3.3767194 -3.3755601 -3.3750770 -3.3721424 -3.3715585 :EIG00011: -3.3714952 -3.3709566 -2.0354881 -2.0354203 -2.0352965 :EIG00016: -2.0352709 -2.0352645 -2.0352088 -2.0351448 -2.0351366 :EIG00021: -2.0351259 -2.0351197 -2.0349091 -2.0349064 -2.0344155 :EIG00026: -2.0344028 -2.0343306 -2.0341956 -2.0341473 -2.0340961 :EIG00031: -2.0340206 -2.0340044 -1.4886070 -1.4790574 -0.4314111 :EIG00036: -0.4308564 -0.4258035 -0.3862831 -0.3806531 -0.3806459 :EIG00041: -0.3410588 -0.2410815 -0.2237018 -0.2038387 0.1554868 :EIG00046: 0.1716970 0.1822132 0.2748679 0.2869563 0.2881946 :EIG00051: 0.2955924 0.2991852 0.3264231 0.3390204 0.3550244 :EIG00056: 0.3552383 0.3710893 0.3721074 0.3844497 0.3888523 :EIG00061: 0.4296416 0.4315167 0.4348496 0.4412807 0.4537953 :EIG00066: 0.4556353 0.4732190 0.4737767 0.4927805 0.4937510 :EIG00071: 0.5154746 0.5369266 0.5465410 0.5878855 0.6940710 :EIG00076: 0.7004382 0.7013120 0.7538062 0.7670039 0.8229057 :EIG00081: 0.8281049 0.8540836 0.8794937 0.9340036 0.9342339 :EIG00086: 0.9368480 0.9403094 0.9513162 0.9724055 0.9808078 :EIG00091: 1.0270459 1.0992680 1.0993631 1.1022759 1.1053130 :EIG00096: 1.1239262 1.1332033 1.1534713 1.1544997 1.1560975 :EIG00101: 1.1595234 1.1618975 1.1619227 1.1740341 1.1775798 :EIG00106: 1.1805353 1.1886219 1.2081530 1.2083956 1.2376135 :EIG00111: 1.2603389 1.2726477 1.3127311 1.3775430 1.3775511 :EIG00116: 1.4449466 1.4465359 1.4821515 1.5005376 1.5058663 :EIG00121: 1.5097121 1.5308097 1.5423565 1.5608011 1.5610893 :EIG00126: 1.5635913 1.6005181 1.6139164 1.6342555 1.6398914 :EIG00131: 1.7236833 1.7309074 1.7605766 1.7961570 1.8691142 :EIG00136: 1.8801755 1.9236573 1.9354069 1.9371604 1.9980881 :EIG00141: 1.9982266 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387746 0.418045 2.00000000 :BAN00061: 61 0.400413 0.433027 2.00000000 :BAN00062: 62 0.414965 0.435674 2.00000000 :BAN00063: 63 0.417197 0.450009 2.00000000 :BAN00064: 64 0.418329 0.455319 2.00000000 :BAN00065: 65 0.426166 0.470111 2.00000000 :BAN00066: 66 0.427632 0.473302 2.00000000 :BAN00067: 67 0.437557 0.480615 2.00000000 :BAN00068: 68 0.438193 0.496255 1.93505891 :BAN00069: 69 0.478501 0.569985 0.06300574 :BAN00070: 70 0.483995 0.574814 0.00193534 :BAN00071: 71 0.508638 0.599017 0.00000000 :BAN00072: 72 0.515458 0.605179 0.00000000 :BAN00073: 73 0.536473 0.632367 0.00000000 :BAN00074: 74 0.546559 0.634700 0.00000000 :BAN00075: 75 0.585629 0.694071 0.00000000 Energy to separate low and high energystates: 0.10549 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48474 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3964 6.4297 5.3585 0.0263 2.1513 2.1552 2.1231 1.1462 1.0662 1.0474 1.1088 0.9900 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3086 0.2526 0.3677 0.2886 5.2830 0.4250 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.90903 0.34863 0.56040 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3924 6.4258 7.0484 0.0263 2.1548 2.1503 2.1207 1.4353 1.2803 1.5073 1.3933 1.4321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3639 0.2891 6.9729 0.4008 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.68559 -0.75537 1.44096 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810762 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.586110.0171 0.0103 0.5288 0.5275 0.5299 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2859 1.5687 0.2900 0.0574 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25780 2.62334 0.44195 -0.18415 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2043 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1902 0.2848 0.1990 0.3435 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80529 -0.81137 4.40547 4.39982 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.897047714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1786526748 = 26.5366232379 sum_i Sigma_oo(i)*n(i)/2= 83.175121715 *n/2= 83.3805566851 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0670555523 = 26.5270206429 sum_i Sigma_oo(i)*n(i)/2= 82.8920121065 *n/2= 83.329733262 :EORB -1.24427067195 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137188163 Ry :2S 001: 2S -59.076876089 Ry :2PP001: 2P* -50.878196506 Ry :2P 001: 2P -49.963051408 Ry :3S 001: 3S -5.841114762 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137340105 Ry :2S 002: 2S -59.077081477 Ry :2PP002: 2P* -50.878393913 Ry :2P 002: 2P -49.963249514 Ry :3S 002: 3S -5.841393196 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.731 389.731 0.043 0.000 :1S 003: 1S -858.597258417 Ry :2S 003: 2S -108.076855116 Ry :2PP003: 2P* -96.557352379 Ry :2P 003: 2P -93.875585361 Ry :3S 003: 3S -12.950812912 Ry :3PP003: 3P* -9.080401501 Ry :3P 003: 3P -8.710405792 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446639981 Ry :2S 004: 2S -430.952815905 Ry :2PP004: 2P* -406.070760395 Ry :2P 004: 2P -378.049530430 Ry :3S 004: 3S -90.137672197 Ry :3PP004: 3P* -79.675229886 Ry :3P 004: 3P -74.261764590 Ry :3DD004: 3D* -55.838628453 Ry :3D 004: 3D -54.683332488 Ry :4S 004: 4S -16.850083982 Ry :4PP004: 4P* -13.046583062 Ry :4P 004: 4P -11.909101322 Ry :4DD004: 4D* -5.687811831 Ry :4D 004: 4D -5.494713667 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092926 0.000000 14798.376866 14804.469792 :RTO002: 2 6.094938 0.000000 14798.375442 14804.470380 :RTO003: 3 40.478055 0.000000 34820.810156 34861.288211 :RTO004: 4 272.508853 0.000000 320142.193569 320414.702422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4081024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0421895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0364690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8107736 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566408 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.92180 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4119967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121848 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0149695 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007919 :DIS : CHARGE DISTANCE ( 0.0149695 for atom 2 spin 1) 0.0058482 :BIG check (qbig,qrms,qtot) 0.499D-02 0.588D-02 0.585D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58313 DISTAN 0.286D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.751D-01 % :REDuction and DMIX in Broyd: 1.0883 0.2000 :INFO : Dynamic rescale 0.297D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Bounds 0.100D+00 0.200D+00 0.202D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.967 RED ****** PRED 0.383 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.495D-02 :DIRP : |BROYD|= 0.126D-02 |PRATT|= 0.679D-02 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.199D-01 ANGLE= 63.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4125326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121352 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96004980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.604 -65.604 -0.245 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.245 0.000 -65.604 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.245000000 0.000000000 -65.604000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51365E+00 :EFG001: EFG = 0.94309 *10**21 V / m**2 V20 TOT/SRF= 0.81674 -0.02747 V22 TOT/SRF= -0.31109 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78264 0.00000 0.00000 -0.78264 0.00000 0.00000 0.00000 -0.16046 0.00000 0.00000 -0.16046 0.00000 0.00000 0.00000 0.94309 0.00000 0.00000 0.94309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65972 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51348E+00 :EFG002: EFG = 0.94738 *10**21 V / m**2 V20 TOT/SRF= 0.82045 -0.02737 V22 TOT/SRF= -0.27477 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74846 0.00000 0.00000 -0.74846 0.00000 0.00000 0.00000 -0.19892 0.00000 0.00000 -0.19892 0.00000 0.00000 0.00000 0.94738 0.00000 0.00000 0.94738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58006 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29413E+00 :EFG003: EFG = 0.44906 *10**21 V / m**2 V20 TOT/SRF= -0.16240 0.00144 V22 TOT/SRF= -0.35530 -0.00617 V22M TOT/SRF= 0.00078 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26154 0.00078 0.00000 -0.26154 0.00000 0.00000 0.00078 0.44906 0.00000 0.00000 0.44906 0.00000 0.00000 0.00000 -0.18752 0.00000 0.00000 -0.18752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0011 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.1 :ETA003: ASYMM. ETA = 0.16482 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17341E+00 :EFG004: EFG = -8.84100 *10**21 V / m**2 V20 TOT/SRF= 3.82918 0.02139 V22 TOT/SRF= -6.63022 -0.03679 V22M TOT/SRF= -0.00674 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84100 -0.00674 0.00000 -8.84100 0.00000 0.00000 -0.00674 4.41945 0.00000 0.00000 4.41945 0.00000 0.00000 0.00000 4.42155 0.00000 0.00000 4.42155 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.194 -455.194 -0.319 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750088E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438743E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438743E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2148389E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2148389E-04 :DEN : DENSITY INTEGRALS = -24452.63041987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35635 -0.35635 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13437 -0.35635 -0.77802 v5,v5c,v5x -1.13437 -0.35635 -0.77802 :VZERY:v0,v0c,v0x -1.41313 -0.60366 -0.80948 v5,v5c,v5x -1.41313 -0.60366 -0.80948 :VZERX:v0,v0c,v0x -0.46390 0.19289 -0.65679 v5,v5c,v5x -0.46390 0.19289 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830298 -3.3823795 -3.3813846 -3.3807523 -3.3772451 :EIG00006: -3.3767344 -3.3755777 -3.3750945 -3.3721595 -3.3715757 :EIG00011: -3.3715091 -3.3709703 -2.0354856 -2.0354180 -2.0352940 :EIG00016: -2.0352684 -2.0352620 -2.0352055 -2.0351415 -2.0351342 :EIG00021: -2.0351235 -2.0351174 -2.0349057 -2.0349031 -2.0344122 :EIG00026: -2.0343996 -2.0343276 -2.0341925 -2.0341448 -2.0340938 :EIG00031: -2.0340183 -2.0340019 -1.4885944 -1.4790450 -0.4313958 :EIG00036: -0.4308417 -0.4257880 -0.3862678 -0.3806385 -0.3806320 :EIG00041: -0.3410463 -0.2410695 -0.2236903 -0.2038272 0.1554970 :EIG00046: 0.1717089 0.1822216 0.2748695 0.2869557 0.2881931 :EIG00051: 0.2956063 0.2991965 0.3264151 0.3390247 0.3550296 :EIG00056: 0.3552430 0.3710878 0.3721023 0.3844438 0.3888485 :EIG00061: 0.4296404 0.4315291 0.4348434 0.4412754 0.4537838 :EIG00066: 0.4556218 0.4732058 0.4737761 0.4927782 0.4937472 :EIG00071: 0.5154609 0.5369172 0.5465320 0.5879058 0.6940807 :EIG00076: 0.7004430 0.7013163 0.7538223 0.7670134 0.8229207 :EIG00081: 0.8281175 0.8540936 0.8795004 0.9340191 0.9342500 :EIG00086: 0.9368642 0.9403246 0.9513338 0.9724209 0.9808177 :EIG00091: 1.0270635 1.0992813 1.0993765 1.1022927 1.1053273 :EIG00096: 1.1239386 1.1332169 1.1534838 1.1545107 1.1561102 :EIG00101: 1.1595363 1.1619099 1.1619352 1.1740505 1.1775922 :EIG00106: 1.1805474 1.1886340 1.2081664 1.2084090 1.2376264 :EIG00111: 1.2603551 1.2726603 1.3127466 1.3775562 1.3775645 :EIG00116: 1.4449604 1.4465495 1.4821667 1.5005515 1.5058819 :EIG00121: 1.5097275 1.5308224 1.5423719 1.5608155 1.5611036 :EIG00126: 1.5636012 1.6005321 1.6139311 1.6342675 1.6399044 :EIG00131: 1.7237001 1.7309228 1.7605915 1.7961719 1.8691309 :EIG00136: 1.8801905 1.9236723 1.9354238 1.9371763 1.9981040 :EIG00141: 1.9982425 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387740 0.418041 2.00000000 :BAN00061: 61 0.400409 0.433020 2.00000000 :BAN00062: 62 0.414961 0.435673 2.00000000 :BAN00063: 63 0.417188 0.449997 2.00000000 :BAN00064: 64 0.418319 0.455306 2.00000000 :BAN00065: 65 0.426159 0.470110 2.00000000 :BAN00066: 66 0.427625 0.473289 2.00000000 :BAN00067: 67 0.437550 0.480606 2.00000000 :BAN00068: 68 0.438188 0.496253 1.93505127 :BAN00069: 69 0.478499 0.569992 0.06301401 :BAN00070: 70 0.483993 0.574822 0.00193472 :BAN00071: 71 0.508637 0.599023 0.00000000 :BAN00072: 72 0.515444 0.605185 0.00000000 :BAN00073: 73 0.536464 0.632370 0.00000000 :BAN00074: 74 0.546550 0.634703 0.00000000 :BAN00075: 75 0.585628 0.694081 0.00000000 Energy to separate low and high energystates: 0.10550 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48473 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3964 6.4296 5.3587 0.0263 2.1513 2.1552 2.1231 1.1462 1.0662 1.0474 1.1089 0.9901 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3086 0.2526 0.3677 0.2886 5.2832 0.4250 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.90896 0.34925 0.55971 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900049 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0486 0.0263 2.1548 2.1503 2.1207 1.4354 1.2804 1.5073 1.3934 1.4321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3639 0.2891 6.9731 0.4008 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.68567 -0.75501 1.44068 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810723 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.586110.0171 0.0103 0.5288 0.5275 0.5299 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3874 9.9597 -2.0347 0.0004 -1.5533 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2859 1.5686 0.2900 0.0574 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25753 2.62364 0.44179 -0.18425 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058567 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2043 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1902 0.2848 0.1990 0.3435 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80554 -0.81132 4.40551 4.40004 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.897038887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1786526748 = 26.5366232379 sum_i Sigma_oo(i)*n(i)/2= 83.175121715 *n/2= 83.3805566851 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0670555523 = 26.5270206429 sum_i Sigma_oo(i)*n(i)/2= 82.8920121065 *n/2= 83.329733262 :EORB -1.24427067195 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137192147 Ry :2S 001: 2S -59.076887473 Ry :2PP001: 2P* -50.878206861 Ry :2P 001: 2P -49.963061844 Ry :3S 001: 3S -5.841128346 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137356580 Ry :2S 002: 2S -59.077104381 Ry :2PP002: 2P* -50.878415917 Ry :2P 002: 2P -49.963271587 Ry :3S 002: 3S -5.841414346 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.636 389.636 0.065 0.000 :1S 003: 1S -858.597257017 Ry :2S 003: 2S -108.076852287 Ry :2PP003: 2P* -96.557349689 Ry :2P 003: 2P -93.875582653 Ry :3S 003: 3S -12.950810913 Ry :3PP003: 3P* -9.080399417 Ry :3P 003: 3P -8.710403690 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446632333 Ry :2S 004: 2S -430.952808735 Ry :2PP004: 2P* -406.070753121 Ry :2P 004: 2P -378.049523191 Ry :3S 004: 3S -90.137666011 Ry :3PP004: 3P* -79.675223648 Ry :3P 004: 3P -74.261758397 Ry :3DD004: 3D* -55.838622119 Ry :3D 004: 3D -54.683326170 Ry :4S 004: 4S -16.850077924 Ry :4PP004: 4P* -13.046576926 Ry :4P 004: 4P -11.909095113 Ry :4DD004: 4D* -5.687805307 Ry :4D 004: 4D -5.494707103 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092971 0.000000 14798.376839 14804.469810 :RTO002: 2 6.094979 0.000000 14798.375521 14804.470500 :RTO003: 3 40.478245 0.000000 34820.810185 34861.288430 :RTO004: 4 272.508971 0.000000 320142.193535 320414.702505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4075047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0367551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8107332 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.92181 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4125326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121352 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0107079 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0146828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013022 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007857 :DIS : CHARGE DISTANCE ( 0.0146828 for atom 2 spin 1) 0.0057562 :BIG check (qbig,qrms,qtot) 0.489D-02 0.578D-02 0.576D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58484 DISTAN 0.280D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.738D-01 % :REDuction and DMIX in Broyd: 1.0885 0.2000 :INFO : Dynamic rescale 0.297D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Bounds 0.102D+00 0.200D+00 0.304D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.970 RED 0.983 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.102D+00 0.329D-02 :DIRP : |BROYD|= 0.298D-02 |PRATT|= 0.679D-02 ANGLE= 173.2 DEGREES :DIRB : |BROYD|= 0.368D-02 |PRATT|= 0.199D-01 ANGLE= 120.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4108720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0559277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122917 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96014424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.558 -65.558 -0.254 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.254 0.000 -65.558 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.254000000 0.000000000 -65.558000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51360E+00 :EFG001: EFG = 0.94341 *10**21 V / m**2 V20 TOT/SRF= 0.81701 -0.02747 V22 TOT/SRF= -0.31111 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78282 0.00000 0.00000 -0.78282 0.00000 0.00000 0.00000 -0.16059 0.00000 0.00000 -0.16059 0.00000 0.00000 0.00000 0.94341 0.00000 0.00000 0.94341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65955 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51343E+00 :EFG002: EFG = 0.94694 *10**21 V / m**2 V20 TOT/SRF= 0.82008 -0.02737 V22 TOT/SRF= -0.27498 -0.00111 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74845 0.00000 0.00000 -0.74845 0.00000 0.00000 0.00000 -0.19849 0.00000 0.00000 -0.19849 0.00000 0.00000 0.00000 0.94694 0.00000 0.00000 0.94694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58078 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29408E+00 :EFG003: EFG = 0.45183 *10**21 V / m**2 V20 TOT/SRF= -0.16054 0.00144 V22 TOT/SRF= -0.35914 -0.00617 V22M TOT/SRF= -0.00008 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26645 -0.00008 0.00000 -0.26645 0.00000 0.00000 -0.00008 0.45183 0.00000 0.00000 0.45183 0.00000 0.00000 0.00000 -0.18538 0.00000 0.00000 -0.18538 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17944 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17334E+00 :EFG004: EFG = -8.84135 *10**21 V / m**2 V20 TOT/SRF= 3.82946 0.02139 V22 TOT/SRF= -6.63041 -0.03677 V22M TOT/SRF= -0.00617 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84135 -0.00617 0.00000 -8.84135 0.00000 0.00000 -0.00617 4.41946 0.00000 0.00000 4.41947 0.00000 0.00000 0.00000 4.42188 0.00000 0.00000 4.42188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0005 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.405 -455.404 -0.382 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2756948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750087E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3438335E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146152E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2146152E-04 :DEN : DENSITY INTEGRALS = -24452.62819856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35625 -0.35625 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60360 -0.60360 :VZERO:v0,v0c,v0x -1.13423 -0.35625 -0.77798 v5,v5c,v5x -1.13423 -0.35625 -0.77798 :VZERY:v0,v0c,v0x -1.41304 -0.60360 -0.80944 v5,v5c,v5x -1.41304 -0.60360 -0.80944 :VZERX:v0,v0c,v0x -0.46388 0.19289 -0.65677 v5,v5c,v5x -0.46388 0.19289 -0.65677 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3829931 -3.3823462 -3.3813459 -3.3807135 -3.3772075 :EIG00006: -3.3767012 -3.3755394 -3.3750562 -3.3721224 -3.3715383 :EIG00011: -3.3714793 -3.3709409 -2.0355000 -2.0354325 -2.0353084 :EIG00016: -2.0352828 -2.0352764 -2.0352208 -2.0351568 -2.0351488 :EIG00021: -2.0351381 -2.0351320 -2.0349211 -2.0349184 -2.0344276 :EIG00026: -2.0344148 -2.0343426 -2.0342076 -2.0341596 -2.0341083 :EIG00031: -2.0340329 -2.0340167 -1.4886385 -1.4790887 -0.4314454 :EIG00036: -0.4308911 -0.4258385 -0.3863182 -0.3806865 -0.3806797 :EIG00041: -0.3410866 -0.2411088 -0.2237281 -0.2038655 0.1554630 :EIG00046: 0.1716698 0.1821922 0.2748573 0.2869494 0.2881884 :EIG00051: 0.2955615 0.2991597 0.3264290 0.3390056 0.3550084 :EIG00056: 0.3552226 0.3710827 0.3721091 0.3844530 0.3888508 :EIG00061: 0.4296370 0.4314885 0.4348536 0.4412813 0.4538061 :EIG00066: 0.4556474 0.4732322 0.4737698 0.4927766 0.4937483 :EIG00071: 0.5154901 0.5369354 0.5465491 0.5878444 0.6940473 :EIG00076: 0.7004226 0.7012970 0.7537715 0.7669794 0.8228727 :EIG00081: 0.8280757 0.8540598 0.8794746 0.9339694 0.9341998 :EIG00086: 0.9368126 0.9402766 0.9512784 0.9723724 0.9807835 :EIG00091: 1.0270076 1.0992349 1.0993302 1.1022396 1.1052825 :EIG00096: 1.1238952 1.1331699 1.1534388 1.1544709 1.1560652 :EIG00101: 1.1594906 1.1618657 1.1618910 1.1739991 1.1775477 :EIG00106: 1.1805032 1.1885898 1.2081237 1.2083662 1.2375812 :EIG00111: 1.2603042 1.2726190 1.3126968 1.3775117 1.3775198 :EIG00116: 1.4449148 1.4465054 1.4821186 1.5005077 1.5058313 :EIG00121: 1.5096796 1.5307803 1.5423230 1.5607675 1.5610558 :EIG00126: 1.5635680 1.6004884 1.6138819 1.6342292 1.6398623 :EIG00131: 1.7236479 1.7308728 1.7605439 1.7961233 1.8690780 :EIG00136: 1.8801410 1.9236232 1.9353694 1.9371261 1.9980543 :EIG00141: 1.9981927 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387749 0.418044 2.00000000 :BAN00061: 61 0.400413 0.433033 2.00000000 :BAN00062: 62 0.414969 0.435667 2.00000000 :BAN00063: 63 0.417204 0.450018 2.00000000 :BAN00064: 64 0.418336 0.455331 2.00000000 :BAN00065: 65 0.426171 0.470103 2.00000000 :BAN00066: 66 0.427637 0.473316 2.00000000 :BAN00067: 67 0.437560 0.480622 2.00000000 :BAN00068: 68 0.438196 0.496250 1.93506538 :BAN00069: 69 0.478495 0.569966 0.06299546 :BAN00070: 70 0.483990 0.574794 0.00193915 :BAN00071: 71 0.508631 0.599001 0.00000000 :BAN00072: 72 0.515473 0.605161 0.00000000 :BAN00073: 73 0.536482 0.632355 0.00000000 :BAN00074: 74 0.546568 0.634689 0.00000000 :BAN00075: 75 0.585623 0.694047 0.00000000 Energy to separate low and high energystates: 0.10546 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48474 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.217507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3964 6.4297 5.3582 0.0263 2.1513 2.1552 2.1231 1.1461 1.0661 1.0473 1.1087 0.9899 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3086 0.2526 0.3678 0.2886 5.2827 0.4250 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.90884 0.34778 0.56106 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.899523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3924 6.4258 7.0481 0.0263 2.1548 2.1503 2.1207 1.4353 1.2803 1.5073 1.3933 1.4320 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3639 0.2891 6.9726 0.4008 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.68629 -0.75563 1.44192 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810827 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.586210.0171 0.0103 0.5288 0.5275 0.5299 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3875 9.9597 -2.0347 0.0004 -1.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2859 1.5687 0.2900 0.0575 0.3942 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25811 2.62290 0.44208 -0.18397 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2044 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4807 4.7514 -0.3985 0.0053 -0.2761 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1902 0.2848 0.1991 0.3435 0.0231 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80500 -0.81145 4.40535 4.39965 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.898140422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1786526748 = 26.5366232379 sum_i Sigma_oo(i)*n(i)/2= 83.175121715 *n/2= 83.3805566851 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0670555523 = 26.5270206429 sum_i Sigma_oo(i)*n(i)/2= 82.8920121065 *n/2= 83.329733262 :EORB -1.24427067195 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137169910 Ry :2S 001: 2S -59.076854847 Ry :2PP001: 2P* -50.878175609 Ry :2P 001: 2P -49.963030481 Ry :3S 001: 3S -5.841097579 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137297885 Ry :2S 002: 2S -59.077041441 Ry :2PP002: 2P* -50.878353362 Ry :2P 002: 2P -49.963209009 Ry :3S 002: 3S -5.841368438 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.769 389.769 0.097 0.000 :1S 003: 1S -858.597266686 Ry :2S 003: 2S -108.076866274 Ry :2PP003: 2P* -96.557363176 Ry :2P 003: 2P -93.875596203 Ry :3S 003: 3S -12.950823914 Ry :3PP003: 3P* -9.080412605 Ry :3P 003: 3P -8.710416922 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446647333 Ry :2S 004: 2S -430.952825224 Ry :2PP004: 2P* -406.070769199 Ry :2P 004: 2P -378.049539404 Ry :3S 004: 3S -90.137687040 Ry :3PP004: 3P* -79.675244455 Ry :3P 004: 3P -74.261779435 Ry :3DD004: 3D* -55.838642481 Ry :3D 004: 3D -54.683346613 Ry :4S 004: 4S -16.850104757 Ry :4PP004: 4P* -13.046604070 Ry :4P 004: 4P -11.909122647 Ry :4DD004: 4D* -5.687833873 Ry :4D 004: 4D -5.494735821 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092863 0.000000 14798.376704 14804.469568 :RTO002: 2 6.094884 0.000000 14798.375030 14804.469914 :RTO003: 3 40.477759 0.000000 34820.810093 34861.287853 :RTO004: 4 272.508847 0.000000 320142.192686 320414.701533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4090624 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0360563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8108393 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.92176 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4108720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0559277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8122917 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0576862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0111558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0153892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013500 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008248 :DIS : CHARGE DISTANCE ( 0.0153892 for atom 2 spin 1) 0.0060140 :BIG check (qbig,qrms,qtot) 0.513D-02 0.605D-02 0.601D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58049 DISTAN 0.294D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.771D-01 % :REDuction and DMIX in Broyd: 1.0880 0.2000 :INFO : Dynamic rescale 0.298D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Bounds 0.973D-01 0.200D+00 0.790D+02 0.973D-01 :DIRM : MEMORY 8/8 RESCALE 2.976 RED 1.046 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.973D-01 0.127D-02 :DIRP : |BROYD|= 0.294D-02 |PRATT|= 0.682D-02 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.370D-02 |PRATT|= 0.199D-01 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4127037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121178 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.95989334 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.636 -65.635 -0.285 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.285 0.000 -65.635 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.285000000 0.000000000 -65.635000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51365E+00 :EFG001: EFG = 0.94131 *10**21 V / m**2 V20 TOT/SRF= 0.81520 -0.02747 V22 TOT/SRF= -0.30965 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78030 0.00000 0.00000 -0.78030 0.00000 0.00000 0.00000 -0.16100 0.00000 0.00000 -0.16100 0.00000 0.00000 0.00000 0.94131 0.00000 0.00000 0.94131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65791 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51349E+00 :EFG002: EFG = 0.94700 *10**21 V / m**2 V20 TOT/SRF= 0.82012 -0.02737 V22 TOT/SRF= -0.27585 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74935 0.00000 0.00000 -0.74935 0.00000 0.00000 0.00000 -0.19765 0.00000 0.00000 -0.19765 0.00000 0.00000 0.00000 0.94700 0.00000 0.00000 0.94700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58258 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29414E+00 :EFG003: EFG = 0.45275 *10**21 V / m**2 V20 TOT/SRF= -0.16219 0.00144 V22 TOT/SRF= -0.35910 -0.00617 V22M TOT/SRF= 0.00027 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26546 0.00027 0.00000 -0.26546 0.00000 0.00000 0.00027 0.45275 0.00000 0.00000 0.45275 0.00000 0.00000 0.00000 -0.18728 0.00000 0.00000 -0.18728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17268 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17341E+00 :EFG004: EFG = -8.84361 *10**21 V / m**2 V20 TOT/SRF= 3.83008 0.02139 V22 TOT/SRF= -6.63232 -0.03678 V22M TOT/SRF= -0.00575 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84361 -0.00575 0.00000 -8.84361 0.00000 0.00000 -0.00575 4.42102 0.00000 0.00000 4.42102 0.00000 0.00000 0.00000 4.42259 0.00000 0.00000 4.42259 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.283 -455.283 -0.319 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750437E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439170E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147335E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147335E-04 :DEN : DENSITY INTEGRALS = -24452.63120523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35636 -0.35636 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60366 -0.60366 :VZERO:v0,v0c,v0x -1.13438 -0.35636 -0.77802 v5,v5c,v5x -1.13438 -0.35636 -0.77802 :VZERY:v0,v0c,v0x -1.41314 -0.60366 -0.80948 v5,v5c,v5x -1.41314 -0.60366 -0.80948 :VZERX:v0,v0c,v0x -0.46390 0.19289 -0.65679 v5,v5c,v5x -0.46390 0.19289 -0.65679 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830272 -3.3823775 -3.3813831 -3.3807507 -3.3772424 :EIG00006: -3.3767325 -3.3755766 -3.3750935 -3.3721587 -3.3715748 :EIG00011: -3.3715091 -3.3709704 -2.0354842 -2.0354163 -2.0352927 :EIG00016: -2.0352671 -2.0352607 -2.0352047 -2.0351407 -2.0351326 :EIG00021: -2.0351219 -2.0351158 -2.0349049 -2.0349023 -2.0344114 :EIG00026: -2.0343987 -2.0343265 -2.0341915 -2.0341433 -2.0340922 :EIG00031: -2.0340167 -2.0340004 -1.4885871 -1.4790376 -0.4313890 :EIG00036: -0.4308345 -0.4257814 -0.3862608 -0.3806316 -0.3806246 :EIG00041: -0.3410426 -0.2410657 -0.2236867 -0.2038230 0.1555007 :EIG00046: 0.1717132 0.1822249 0.2748731 0.2869587 0.2881958 :EIG00051: 0.2956112 0.2992003 0.3264173 0.3390282 0.3550327 :EIG00056: 0.3552463 0.3710907 0.3721043 0.3844449 0.3888512 :EIG00061: 0.4296424 0.4315333 0.4348443 0.4412785 0.4537860 :EIG00066: 0.4556237 0.4732084 0.4737795 0.4927810 0.4937499 :EIG00071: 0.5154626 0.5369182 0.5465340 0.5879118 0.6940849 :EIG00076: 0.7004466 0.7013197 0.7538273 0.7670182 0.8229262 :EIG00081: 0.8281227 0.8540974 0.8795044 0.9340249 0.9342552 :EIG00086: 0.9368700 0.9403299 0.9513404 0.9724260 0.9808221 :EIG00091: 1.0270703 1.0992887 1.0993838 1.1022993 1.1053313 :EIG00096: 1.1239457 1.1332245 1.1534918 1.1545175 1.1561181 :EIG00101: 1.1595440 1.1619173 1.1619425 1.1740564 1.1776002 :EIG00106: 1.1805556 1.1886420 1.2081708 1.2084132 1.2376337 :EIG00111: 1.2603604 1.2726649 1.3127524 1.3775620 1.3775703 :EIG00116: 1.4449658 1.4465542 1.4821714 1.5005555 1.5058878 :EIG00121: 1.5097320 1.5308272 1.5423770 1.5608219 1.5611099 :EIG00126: 1.5636049 1.6005358 1.6139377 1.6342709 1.6399082 :EIG00131: 1.7237051 1.7309287 1.7605964 1.7961773 1.8691362 :EIG00136: 1.8801963 1.9236783 1.9354297 1.9371814 1.9981088 :EIG00141: 1.9982473 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387741 0.418043 2.00000000 :BAN00061: 61 0.400412 0.433021 2.00000000 :BAN00062: 62 0.414960 0.435676 2.00000000 :BAN00063: 63 0.417190 0.449999 2.00000000 :BAN00064: 64 0.418322 0.455307 2.00000000 :BAN00065: 65 0.426160 0.470114 2.00000000 :BAN00066: 66 0.427626 0.473292 2.00000000 :BAN00067: 67 0.437552 0.480608 2.00000000 :BAN00068: 68 0.438189 0.496256 1.93505584 :BAN00069: 69 0.478503 0.569996 0.06301060 :BAN00070: 70 0.483996 0.574825 0.00193356 :BAN00071: 71 0.508640 0.599027 0.00000000 :BAN00072: 72 0.515446 0.605189 0.00000000 :BAN00073: 73 0.536466 0.632373 0.00000000 :BAN00074: 74 0.546551 0.634706 0.00000000 :BAN00075: 75 0.585631 0.694085 0.00000000 Energy to separate low and high energystates: 0.10550 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48474 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3964 6.4296 5.3588 0.0263 2.1513 2.1552 2.1231 1.1462 1.0662 1.0474 1.1089 0.9901 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3086 0.2526 0.3677 0.2886 5.2833 0.4250 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.90953 0.34995 0.55957 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0486 0.0263 2.1548 2.1503 2.1207 1.4354 1.2804 1.5073 1.3934 1.4321 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2823 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3639 0.2891 6.9731 0.4008 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.68512 -0.75492 1.44003 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810721 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.586110.0171 0.0103 0.5288 0.5275 0.5299 2.0047 2.0042 2.0024 2.0021 2.0037 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3874 9.9597 -2.0347 0.0004 -1.5533 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2859 1.5686 0.2900 0.0574 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25748 2.62366 0.44174 -0.18426 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058559 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2043 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1902 0.2849 0.1990 0.3435 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80569 -0.81136 4.40559 4.40010 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.896676265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1786526748 = 26.5366232379 sum_i Sigma_oo(i)*n(i)/2= 83.175121715 *n/2= 83.3805566851 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0670555523 = 26.5270206429 sum_i Sigma_oo(i)*n(i)/2= 82.8920121065 *n/2= 83.329733262 :EORB -1.24427067195 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137202133 Ry :2S 001: 2S -59.076893624 Ry :2PP001: 2P* -50.878213612 Ry :2P 001: 2P -49.963068549 Ry :3S 001: 3S -5.841129158 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137357514 Ry :2S 002: 2S -59.077102558 Ry :2PP002: 2P* -50.878414550 Ry :2P 002: 2P -49.963270187 Ry :3S 002: 3S -5.841411073 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.699 389.699 0.062 0.000 :1S 003: 1S -858.597259489 Ry :2S 003: 2S -108.076853710 Ry :2PP003: 2P* -96.557351322 Ry :2P 003: 2P -93.875584259 Ry :3S 003: 3S -12.950809812 Ry :3PP003: 3P* -9.080398308 Ry :3P 003: 3P -8.710402540 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446628741 Ry :2S 004: 2S -430.952804618 Ry :2PP004: 2P* -406.070749152 Ry :2P 004: 2P -378.049519173 Ry :3S 004: 3S -90.137660069 Ry :3PP004: 3P* -79.675217800 Ry :3P 004: 3P -74.261752456 Ry :3DD004: 3D* -55.838616465 Ry :3D 004: 3D -54.683320483 Ry :4S 004: 4S -16.850070354 Ry :4PP004: 4P* -13.046569333 Ry :4P 004: 4P -11.909087473 Ry :4DD004: 4D* -5.687797634 Ry :4D 004: 4D -5.494699420 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092965 0.000000 14798.376973 14804.469938 :RTO002: 2 6.094994 0.000000 14798.375552 14804.470547 :RTO003: 3 40.478276 0.000000 34820.810258 34861.288534 :RTO004: 4 272.508818 0.000000 320142.193763 320414.702581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4074452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0423800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0367441 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8107312 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0566000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.92182 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4127037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0557133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8121178 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0106532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0146931 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012861 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007808 :DIS : CHARGE DISTANCE ( 0.0146931 for atom 2 spin 1) 0.0057398 :BIG check (qbig,qrms,qtot) 0.490D-02 0.577D-02 0.574D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58484 DISTAN 0.280D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.737D-01 % :REDuction and DMIX in Broyd: 1.0885 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Bounds 0.102D+00 0.200D+00 0.423D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 2.948 RED 0.955 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.102D+00 0.236D-02 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.674D-02 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.198D-01 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4133902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556320 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96015357 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.585 -65.584 -0.257 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.257 0.000 -65.584 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.257000000 0.000000000 -65.584000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ba122.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51367E+00 :EFG001: EFG = 0.94048 *10**21 V / m**2 V20 TOT/SRF= 0.81448 -0.02747 V22 TOT/SRF= -0.30895 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77919 0.00000 0.00000 -0.77919 0.00000 0.00000 0.00000 -0.16129 0.00000 0.00000 -0.16129 0.00000 0.00000 0.00000 0.94048 0.00000 0.00000 0.94048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.65700 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51351E+00 :EFG002: EFG = 0.94732 *10**21 V / m**2 V20 TOT/SRF= 0.82040 -0.02737 V22 TOT/SRF= -0.27643 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75009 0.00000 0.00000 -0.75009 0.00000 0.00000 0.00000 -0.19723 0.00000 0.00000 -0.19723 0.00000 0.00000 0.00000 0.94732 0.00000 0.00000 0.94732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.58361 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29416E+00 :EFG003: EFG = 0.45254 *10**21 V / m**2 V20 TOT/SRF= -0.16276 0.00144 V22 TOT/SRF= -0.35858 -0.00617 V22M TOT/SRF= 0.00047 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26461 0.00047 0.00000 -0.26461 0.00000 0.00000 0.00047 0.45254 0.00000 0.00000 0.45254 0.00000 0.00000 0.00000 -0.18794 0.00000 0.00000 -0.18794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 -0.0007 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.16943 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17344E+00 :EFG004: EFG = -8.84419 *10**21 V / m**2 V20 TOT/SRF= 3.83022 0.02140 V22 TOT/SRF= -6.63281 -0.03679 V22M TOT/SRF= -0.00578 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84419 -0.00578 0.00000 -8.84419 0.00000 0.00000 -0.00578 4.42143 0.00000 0.00000 4.42144 0.00000 0.00000 0.00000 4.42275 0.00000 0.00000 4.42275 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00015 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 455.205 -455.205 -0.306 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750524E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439467E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439467E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147972E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147972E-04 :DEN : DENSITY INTEGRALS = -24452.63222743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35640 -0.35640 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60368 -0.60368 :VZERO:v0,v0c,v0x -1.13443 -0.35640 -0.77803 v5,v5c,v5x -1.13443 -0.35640 -0.77803 :VZERY:v0,v0c,v0x -1.41317 -0.60368 -0.80949 v5,v5c,v5x -1.41317 -0.60368 -0.80949 :VZERX:v0,v0c,v0x -0.46390 0.19289 -0.65680 v5,v5c,v5x -0.46390 0.19289 -0.65680 ------- Ba122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1373LOs: 124 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3830406 -3.3823877 -3.3813964 -3.3807641 -3.3772564 :EIG00006: -3.3767424 -3.3755897 -3.3751066 -3.3721733 -3.3715897 :EIG00011: -3.3715175 -3.3709786 -2.0354787 -2.0354108 -2.0352872 :EIG00016: -2.0352616 -2.0352552 -2.0351990 -2.0351351 -2.0351270 :EIG00021: -2.0351164 -2.0351102 -2.0348993 -2.0348966 -2.0344056 :EIG00026: -2.0343930 -2.0343209 -2.0341859 -2.0341376 -2.0340866 :EIG00031: -2.0340111 -2.0339947 -1.4885691 -1.4790198 -0.4313691 :EIG00036: -0.4308146 -0.4257608 -0.3862402 -0.3806123 -0.3806054 :EIG00041: -0.3410257 -0.2410495 -0.2236710 -0.2038071 0.1555155 :EIG00046: 0.1717296 0.1822379 0.2748796 0.2869629 0.2881992 :EIG00051: 0.2956297 0.2992158 0.3264137 0.3390372 0.3550424 :EIG00056: 0.3552558 0.3710947 0.3721032 0.3844427 0.3888523 :EIG00061: 0.4296449 0.4315503 0.4348416 0.4412781 0.4537793 :EIG00066: 0.4556157 0.4732002 0.4737837 0.4927834 0.4937513 :EIG00071: 0.5154530 0.5369126 0.5465288 0.5879363 0.6940990 :EIG00076: 0.7004557 0.7013283 0.7538483 0.7670328 0.8229458 :EIG00081: 0.8281402 0.8541118 0.8795162 0.9340455 0.9342757 :EIG00086: 0.9368911 0.9403494 0.9513625 0.9724458 0.9808369 :EIG00091: 1.0270928 1.0993076 1.0994027 1.1023204 1.1053499 :EIG00096: 1.1239635 1.1332437 1.1535102 1.1545341 1.1561365 :EIG00101: 1.1595628 1.1619356 1.1619608 1.1740771 1.1776186 :EIG00106: 1.1805737 1.1886603 1.2081886 1.2084310 1.2376523 :EIG00111: 1.2603812 1.2726821 1.3127727 1.3775807 1.3775890 :EIG00116: 1.4449846 1.4465727 1.4821914 1.5005736 1.5059088 :EIG00121: 1.5097519 1.5308449 1.5423972 1.5608419 1.5611298 :EIG00126: 1.5636192 1.6005538 1.6139581 1.6342871 1.6399264 :EIG00131: 1.7237264 1.7309493 1.7606161 1.7961980 1.8691583 :EIG00136: 1.8802174 1.9236986 1.9354524 1.9372022 1.9981297 :EIG00141: 1.9982682 ******************************************************** :KPT : NUMBER OF K-POINTS: 258 ------- Ba122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387738 0.418043 2.00000000 :BAN00061: 61 0.400412 0.433017 2.00000000 :BAN00062: 62 0.414960 0.435679 2.00000000 :BAN00063: 63 0.417186 0.449993 2.00000000 :BAN00064: 64 0.418317 0.455299 2.00000000 :BAN00065: 65 0.426157 0.470118 2.00000000 :BAN00066: 66 0.427623 0.473283 2.00000000 :BAN00067: 67 0.437550 0.480604 2.00000000 :BAN00068: 68 0.438188 0.496259 1.93505362 :BAN00069: 69 0.478506 0.570007 0.06301515 :BAN00070: 70 0.483999 0.574837 0.00193123 :BAN00071: 71 0.508644 0.599036 0.00000000 :BAN00072: 72 0.515436 0.605199 0.00000000 :BAN00073: 73 0.536461 0.632379 0.00000000 :BAN00074: 74 0.546546 0.634713 0.00000000 :BAN00075: 75 0.585634 0.694099 0.00000000 Energy to separate low and high energystates: 0.10552 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48474 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3964 6.4296 5.3589 0.0263 2.1513 2.1552 2.1231 1.1462 1.0662 1.0474 1.1089 0.9901 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3086 0.2527 0.3677 0.2886 5.2834 0.4250 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.91042 0.35085 0.55957 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0489 0.0263 2.1548 2.1503 2.1207 1.4354 1.2804 1.5074 1.3935 1.4322 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2823 0.0062 -0.4998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3046 0.2549 0.3639 0.2892 6.9733 0.4007 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.68443 -0.75479 1.43923 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810685 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.586010.0171 0.0103 0.5288 0.5274 0.5299 2.0047 2.0042 2.0024 2.0021 2.0036 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1190 -0.2595 0.0175 -0.3874 9.9597 -2.0347 0.0004 -1.5533 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0760 0.2859 1.5686 0.2900 0.0574 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25712 2.62422 0.44159 -0.18446 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058527 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2043 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0350 0.2802 0.1902 0.2849 0.1990 0.3435 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80604 -0.81144 4.40571 4.40034 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.896113905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 79.1786526748 = 26.5366232379 sum_i Sigma_oo(i)*n(i)/2= 83.175121715 *n/2= 83.3805566851 --- impurity 1 with degeneracy 2 --- Tr(Sigma*G)/2= 79.0670555523 = 26.5270206429 sum_i Sigma_oo(i)*n(i)/2= 82.8920121065 *n/2= 83.329733262 :EORB -1.24427067195 ------- Ba122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.137208603 Ry :2S 001: 2S -59.076903131 Ry :2PP001: 2P* -50.878222739 Ry :2P 001: 2P -49.963077707 Ry :3S 001: 3S -5.841136827 Ry 2.ATOM Fe2 5 CORE STATES :1S 002: 1S -512.137382958 Ry :2S 002: 2S -59.077129203 Ry :2PP002: 2P* -50.878441143 Ry :2P 002: 2P -49.963296781 Ry :3S 002: 3S -5.841429920 Ry 3.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 389.654 389.654 0.054 0.000 :1S 003: 1S -858.597256899 Ry :2S 003: 2S -108.076849116 Ry :2PP003: 2P* -96.557346982 Ry :2P 003: 2P -93.875579887 Ry :3S 003: 3S -12.950804971 Ry :3PP003: 3P* -9.080393391 Ry :3P 003: 3P -8.710397595 Ry 4.ATOM Ba1 14 CORE STATES :1S 004: 1S -2732.446622975 Ry :2S 004: 2S -430.952798148 Ry :2PP004: 2P* -406.070742879 Ry :2P 004: 2P -378.049512835 Ry :3S 004: 3S -90.137651402 Ry :3PP004: 3P* -79.675209241 Ry :3P 004: 3P -74.261743785 Ry :3DD004: 3D* -55.838608125 Ry :3D 004: 3D -54.683312103 Ry :4S 004: 4S -16.850059051 Ry :4PP004: 4P* -13.046557905 Ry :4P 004: 4P -11.909075882 Ry :4DD004: 4D* -5.687785637 Ry :4D 004: 4D -5.494687361 Ry ------- Ba122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092986 0.000000 14798.377051 14804.470037 :RTO002: 2 6.095039 0.000000 14798.375767 14804.470806 :RTO003: 3 40.478484 0.000000 34820.810314 34861.288797 :RTO004: 4 272.508870 0.000000 320142.194146 320414.703016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 18.4068598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0424689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0370851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.8106938 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.0565666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 348.00000 347.92188 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 18.4133902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.0574948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0143624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012584 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007639 :DIS : CHARGE DISTANCE ( 0.0143624 for atom 2 spin 1) 0.0056347 :BIG check (qbig,qrms,qtot) 0.479D-02 0.566D-02 0.563D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.58653 DISTAN 0.275D-01 % :CHARG: CLM CHARGE TOTAL 4.25536 DISTAN 0.723D-01 % :REDuction and DMIX in Broyd: 1.0887 0.2000 :INFO : Dynamic rescale 0.292D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Bounds 0.104D+00 0.200D+00 0.523D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 2.920 RED 0.981 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.104D+00 0.191D-02 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.668D-02 ANGLE= 162.5 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.198D-01 ANGLE= 113.0 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 18.4133091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0556444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.8120585 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.0575014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 348.00000 348.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -60762.96024667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 65.551 -65.551 -0.252 0.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM -0.252 0.000 -65.551 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 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 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.252000000 0.000000000 -65.551000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces