------- ncg.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpCoGa5( PRb 69 , 184411 2004 Colineau) LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.99849 7.99849 12.82158 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 820.27051 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 100 Factor: 2.00 ATOMNUMBER= 1 Np1 VCOUL-ZERO = 0.18225E+00 :EFG001: EFG = 2.24538 *10**21 V / m**2 V20 TOT/SRF= 1.94456 0.01269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.12269 0.00000 0.00000 -1.12269 0.00000 0.00000 0.00000 -1.12269 0.00000 0.00000 -1.12269 0.00000 0.00000 0.00000 2.24538 0.00000 0.00000 2.24538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Co1 VCOUL-ZERO = 0.57794E+00 :EFG002: EFG = -1.31309 *10**21 V / m**2 V20 TOT/SRF= -1.13717 -0.07386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.65654 0.00000 0.00000 0.65654 0.00000 0.00000 0.00000 0.65654 0.00000 0.00000 0.65654 0.00000 0.00000 0.00000 -1.31309 0.00000 0.00000 -1.31309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ga1 VCOUL-ZERO = 0.42987E+00 :EFG003: EFG = 9.01790 *10**21 V / m**2 V20 TOT/SRF= 7.80973 0.00106 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.50895 0.00000 0.00000 -4.50895 0.00000 0.00000 0.00000 -4.50895 0.00000 0.00000 -4.50895 0.00000 0.00000 0.00000 9.01790 0.00000 0.00000 9.01790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Ga2 VCOUL-ZERO = 0.41224E+00 :EFG004: EFG = 13.32973 *10**21 V / m**2 V20 TOT/SRF= -4.28690 0.01593 V22 TOT/SRF= -10.85468 -0.00737 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.37964 0.00000 0.00000 -8.37964 0.00000 0.00000 0.00000 13.32973 0.00000 0.00000 13.32973 0.00000 0.00000 0.00000 -4.95009 0.00000 0.00000 -4.95009 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 = 0.25729 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 259.132 0.000 0.000 -259.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3876830E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3876830E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2583231E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2583231E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.2656809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.2656809E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4882065E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4882065E-03 :DEN : DENSITY INTEGRALS = -30770.68330898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11897 0.32889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.97968 -1.11897 -0.86071 v5,v5c,v5x -0.34606 0.32889 -0.67496 :VZERY:v0,v0c,v0x -0.75253 0.00000 -0.75253 v5,v5c,v5x -0.75253 0.00000 -0.75253 :VZERX:v0,v0c,v0x -2.94196 -1.99037 -0.95159 v5,v5c,v5x -1.14326 -0.49990 -0.64337 ------- ncg.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7435 E(BOTTOM)= -3.052 E(TOP)= -2.435 LOCAL ORBITAL :E1_0001: E( 1)= -0.7550 E(BOTTOM)= -1.476 E(TOP)= -0.034 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6175 E(BOTTOM)= 0.340 E(TOP)= 0.895 APW+lo :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.260 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Co1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -6.3625 E(BOTTOM)= -6.368 E(TOP)= -6.357 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.6685 E(BOTTOM)= -3.687 E(TOP)= -3.650 LOCAL ORBITAL :E2_0002: E( 2)= 0.4800 E(BOTTOM)= 0.280 E(TOP)= 0.680 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -6.3120 E(BOTTOM)= -6.323 E(TOP)= -6.301 LOCAL ORBITAL :E2_0003: E( 2)= -0.4840 E(BOTTOM)= -0.610 E(TOP)= -0.358 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0004: E( 1)= 0.3000 APW+lo :E1_0004: E( 1)= -6.3255 E(BOTTOM)= -6.337 E(TOP)= -6.314 LOCAL ORBITAL :E2_0004: E( 2)= -0.4990 E(BOTTOM)= -0.626 E(TOP)= -0.372 APW+lo :E2_0004: E( 2)= 0.3000 LOCAL ORBITAL :E0_0004: E( 0)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 579LOs: 118 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -6.3622620 -6.3289148 -6.3289148 -6.3288733 -6.3288733 :EIG00006: -6.3228207 -6.3227902 -6.3222393 -6.3222368 -6.3202289 :EIG00011: -6.3202289 -6.3201439 -6.3201439 -6.3130996 -6.3086859 :EIG00016: -6.3086859 -3.6671885 -3.6671885 -3.6605998 -2.6974966 :EIG00021: -0.8122062 -0.7952787 -0.7952787 -0.4891551 -0.4848613 :EIG00026: -0.4820877 -0.4816515 -0.4804445 -0.4784814 -0.4784814 :EIG00031: -0.4760413 -0.4738258 -0.4738258 -0.4709327 -0.4709327 :EIG00036: -0.4657216 -0.4654942 -0.4651469 -0.4628183 -0.4628183 :EIG00041: -0.4576998 -0.4574897 -0.4570041 -0.4566973 -0.4526762 :EIG00046: -0.4522564 -0.4513918 -0.4513918 -0.1763398 0.0923603 :EIG00051: 0.0981294 0.2406338 0.4090666 0.4090666 0.4388783 :EIG00056: 0.4487049 0.4631537 0.4631537 0.4835316 0.5004014 :EIG00061: 0.5876950 0.5876950 0.5901547 0.6355783 0.6442982 :EIG00066: 0.6442982 0.6642923 0.6642923 0.6980763 0.7058348 :EIG00071: 0.7208729 0.7928481 0.8117784 0.8620027 0.8620027 :EIG00076: 0.8722620 0.9530430 1.0265700 1.0265700 1.0736913 :EIG00081: 1.0896727 1.0896727 1.2195725 1.3005533 1.3170980 :EIG00086: 1.3314406 1.3314406 1.3556156 1.3900736 1.3900736 :EIG00091: 1.4054243 1.4148857 1.4534967 1.7448787 1.7936384 :EIG00096: 1.7936384 1.8050722 1.8050722 1.8228300 1.9328697 :EIG00101: 1.9765155 1.9809756 2.0564004 2.1551214 2.1551214 :EIG00106: 2.2198796 2.2400250 2.3007219 2.3632423 2.3632423 :EIG00111: 2.4348280 2.4369031 2.4369031 2.4890079 2.5022533 :EIG00116: 2.5028370 2.5028370 2.5044250 2.5218613 2.5511185 :EIG00121: 2.5511185 2.5942688 2.7162320 2.7162320 2.7165811 :EIG00126: 2.8171382 2.8171382 2.8274387 2.8496582 2.8980135 :EIG00131: 2.8991597 2.8991597 2.9788587 2.9834355 2.9986397 :EIG00136: 2.9986397 3.0173800 3.0628017 3.0628017 3.0647609 :EIG00141: 3.0993430 3.0993430 3.1066550 3.1211226 3.1250290 :EIG00146: 3.1250290 3.1286002 3.1457437 3.1457437 3.1502901 :EIG00151: 3.1694087 3.2180272 3.2234094 3.3291548 3.3553757 :EIG00156: 3.3553757 3.3750140 3.3750140 3.3834370 3.4300859 :EIG00161: 3.5506116 3.5998216 3.6622478 3.6893050 3.6940459 :EIG00166: 3.7101971 3.7183912 3.7183912 3.7533359 3.8099018 :EIG00171: 3.8099018 3.8592039 3.8592039 3.8654895 3.8766506 :EIG00176: 3.8766506 3.9054690 3.9144072 3.9591411 3.9992370 :EIG00181: 3.9992370 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 ------- ncg.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.35844999999994 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 368 WEIGHT= 1.00 EIGENVALUES ARE: -6.4986203 -6.4986203 -6.4985724 -6.4985724 -6.4985242 -6.4985242 -6.4984386 -6.4984386 -6.4847867 -6.4847867 -6.3622456 -6.3622456 -6.2396220 -6.2396220 -6.2395539 -6.2395539 -6.2395060 -6.2395060 -6.2394431 -6.2394431 -6.2344723 -6.2344723 -6.2344237 -6.2344237 -6.2342684 -6.2342684 -6.2342518 -6.2342518 -6.2247072 -6.2247072 -6.2217835 -6.2217835 -3.7541900 -3.7541900 -3.6228216 -3.6228216 -3.6183458 -3.6183458 -2.6974966 -2.6974966 -1.3367772 -1.3367176 -0.6539298 -0.6539275 -0.6382328 -0.6382315 -0.4983806 -0.4983806 -0.4973914 -0.4973914 -0.4954020 -0.4954020 -0.4936148 -0.4936148 -0.4923144 -0.4923144 -0.4918435 -0.4918435 -0.4885319 -0.4885319 -0.4862946 -0.4862946 -0.4813396 -0.4813396 -0.4786947 -0.4786947 -0.4656579 -0.4656578 -0.4633812 -0.4633812 -0.4613811 -0.4613811 -0.4585301 -0.4585301 -0.4579072 -0.4579072 -0.4576284 -0.4576284 -0.4556713 -0.4556713 -0.4546092 -0.4546092 -0.4506072 -0.4506072 -0.4503529 -0.4503529 -0.4481298 -0.4481298 -0.4445737 -0.4445737 -0.4418625 -0.4418625 -0.4417335 -0.4417335 -0.4400557 -0.4400557 -0.1763380 -0.1763380 0.0923476 0.0923476 0.0979492 0.0979505 0.2405828 0.2405828 0.4081382 0.4081382 0.4094986 0.4094986 0.4386173 0.4386173 0.4482031 0.4482031 0.4568296 0.4568314 0.4662905 0.4662906 0.4817779 0.4817779 0.5004364 0.5004364 0.5662440 0.5662440 0.5707922 0.5707924 0.6060601 0.6060603 0.6306147 0.6306147 0.6411228 0.6411228 0.6464758 0.6464758 0.6673963 0.6673963 0.6728244 0.6728244 0.6979517 0.6979517 0.7057742 0.7057742 0.7315547 0.7315547 0.7956787 0.7956787 0.8110489 0.8110489 0.8547600 0.8547633 0.8669403 0.8669404 0.8722009 0.8722009 0.9510954 0.9510954 1.0225747 1.0225747 1.0326105 1.0326105 1.0435744 1.0435802 1.0976408 1.0976410 1.1033584 1.1033585 1.2198035 1.2198035 1.2984925 1.2984925 1.3172014 1.3172014 1.3282187 1.3282187 1.3366663 1.3366663 1.3534560 1.3534564 1.3857535 1.3857549 1.3944772 1.3944772 1.4054793 1.4054793 1.4153223 1.4153223 1.4536534 1.4536534 ******************************************************** ------- ncg.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00118: 118 0.477325 0.520578 1.00000000 :BAN00119: 119 0.493697 0.532339 1.00000000 :BAN00120: 120 0.493698 0.532339 1.00000000 :BAN00121: 121 0.507407 0.566244 1.00000000 :BAN00122: 122 0.507407 0.566244 1.00000000 :BAN00123: 123 0.526698 0.574050 1.00000000 :BAN00124: 124 0.526698 0.574050 1.00000000 :BAN00125: 125 0.531435 0.606060 0.99588747 :BAN00126: 126 0.531435 0.606060 0.99588715 :BAN00127: 127 0.587907 0.630615 0.50411446 :BAN00128: 128 0.587907 0.630615 0.50411092 :BAN00129: 129 0.594107 0.643198 0.00000000 :BAN00130: 130 0.594107 0.643198 0.00000000 :BAN00131: 131 0.598457 0.660100 0.00000000 :BAN00132: 132 0.598457 0.660100 0.00000000 :BAN00133: 133 0.618974 0.687988 0.00000000 Energy to separate low and high energystates: -0.22634 :NLDA : NUMBER OF ELECTRONS = 127.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.59407 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :NOE : NUMBER OF ELECTRONS = 127.000 :FER : F E R M I - ENERGY = 0.59428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.034988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0441 5.4081 0.7679 3.8128 2.0431 4.0993 0.0000 0.1480 0.1760 0.1437 0.3168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9521 -2.6953 5.1069 -0.8980 0.0060 -0.4703 0.0031 -0.4733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0920 0.2663 0.3012 0.2886 0.7619 0.4008 3.8097 0.5904 :VZZ001: EFG INSIDE SPHERE 1 = -3.240520 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 16.736750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.4804 6.5692 7.6575 0.0215 1.1883 2.4017 0.0000 1.5997 1.5730 1.4863 3.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0147 -6.3185 6.0143 -3.6543 0.0275 -0.5015 0.0076 -0.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.4657 0.2268 0.5549 0.3448 7.6299 0.3999 0.0139 0.3880 :VZZ002: EFG INSIDE SPHERE 2 = -1.651091 UP TO R = 2.47000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 17.181246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.7780 6.5371 9.8599 0.0054 1.1500 2.4042 0.0000 2.0033 2.0129 1.9985 4.0018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.0115 -0.6496 6.0057 -6.3029 9.8036 -0.4565 0.0008 -0.6875 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.7666 0.2582 0.5314 0.4167 0.0563 0.3830 0.0045 0.4397 :VZZ003: EFG INSIDE SPHERE 3 = 6.281823 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 17.225910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 0.7742 6.5679 9.8732 0.0088 1.2388 1.1255 1.2180 2.0054 2.0045 2.0003 2.0128 2.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.0088 -0.6133 6.0038 -6.3183 9.7965 -0.4709 0.0007 -0.7737 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.7654 0.2085 0.5641 0.3944 0.0767 0.3723 0.0081 0.4026 VXX VYY VZZ UP TO R :VZZ004: -8.63284 12.68978 -4.05694 2.190 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 127.000000 :SUM : SUM OF EIGENVALUES = -493.572202145 ---------- Eorb.dat -------------- :EORB 0.0 ------- ncg.scfc -------- 1.ATOM Np1 21 CORE STATES :1S 001: 1S -8740.976681409 Ry :2S 001: 2S -1638.418701227 Ry :2PP001: 2P* -1579.875887733 Ry :2P 001: 2P -1282.783548570 Ry :3S 001: 3S -414.434864089 Ry :3PP001: 3P* -387.931881061 Ry :3P 001: 3P -319.276571074 Ry :3DD001: 3D* -277.697404329 Ry :3D 001: 3D -263.862555365 Ry :4S 001: 4S -105.687412037 Ry :4PP001: 4P* -93.727825100 Ry :4P 001: 4P -75.729568814 Ry :4DD001: 4D* -56.801474206 Ry :4D 001: 4D -53.504845978 Ry :5S 001: 5S -22.951013091 Ry :5PP001: 5P* -18.276180787 Ry :5P 001: 5P -13.956027631 Ry :4FF001: 4F* -28.621418568 Ry :4F 001: 4F -27.754159053 Ry :5DD001: 5D* -7.128862341 Ry :5D 001: 5D -6.484668577 Ry 2.ATOM Co1 4 CORE STATES :1S 002: 1S -556.814667378 Ry :2S 002: 2S -64.901157749 Ry :2PP002: 2P* -56.147906119 Ry :2P 002: 2P -55.058254371 Ry 3.ATOM Ga1 5 CORE STATES :1S 003: 1S -750.738805125 Ry :2S 003: 2S -91.795647930 Ry :2PP003: 2P* -81.149917751 Ry :2P 003: 2P -79.117227972 Ry :3S 003: 3S -9.931695178 Ry 4.ATOM Ga2 5 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 152.409 0.000 0.000 152.409 :1S 004: 1S -750.751869067 Ry :2S 004: 2S -91.808603012 Ry :2PP004: 2P* -81.162865826 Ry :2P 004: 2P -79.130176618 Ry :3S 004: 3S -9.945362512 Ry :WARNING: K-list has changed ------- ncg.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5732.457437 0.000000 11574578.157276 11580310.614713 :RTO002: 2 217.999036 0.000000 16769.661622 16987.660658 :RTO003: 3 19.190893 0.000000 27807.694917 27826.885811 :RTO004: 4 18.998746 0.000000 27807.676813 27826.675559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1427321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.0332116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 26.7367498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 29.1811035 :NTO004: TOTAL CHARGE IN SPHERE 4 = 29.2257666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 275.00000 274.99686 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4104927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6350057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 26.6315946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 29.2320573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 29.2520452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 275.00000 274.91733 1.00030 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3535103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0918432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0478560 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0250737 :DIS : CHARGE DISTANCE ( 0.3535103 for atom 1 spin 1) 0.0847863 :BIG check (qbig,qrms,qtot) 0.118D+00 0.994D-01 0.848D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.28303 DISTAN 0.112D+00 % :CHARG: CLM CHARGE TOTAL 13.70970 DISTAN 0.582D+00 % :REDuction and DMIX in Broyd: 0.8900 0.1780 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4844794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6449608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 26.6342234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 29.2307835 :CTO004: TOTAL CHARGE IN SPHERE 4 = 29.2513882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 275.00000 275.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -80234.27838846 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 106.723 0.000 0.000 -106.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -106.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -106.723000000 partial forces