[Wien] supercell calc / impurities in V
olivier at arcscluster.caltech.edu
olivier at arcscluster.caltech.edu
Thu Sep 2 04:01:05 CEST 2004
Dear Stefaan,
I was actually wondering wether it is best to first do a volume
optimization, followed by a geometry relaxation (which was my approach),
or the other way around.
I have attached an eps gnuplot file with the Pd (line) and V1nn
(dashed) partial DOSes, and also a file with the last SCF cycle iteration.
Note that a recent calculational study on this system predicts a volume
increase upon introduction of the Pd atom (as expected from metallic
radii).
Thanks and regards,
Olivier.
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:ITE123:123. ITERATION
---------
NUMBER OF ATOMS IN UNITCELL = 5
SUBSTANCE: V15Pd supercell
LATTICE = P
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 11.44419 11.44419 11.44419 1.571 1.571 1.571
:VOL : UNIT CELL VOLUME = 1498.83810
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
ATOMNUMBER= 1 Pd VCOUL-ZERO = 0.49906E+00
ATOMNUMBER= 2 V 1NN VCOUL-ZERO = 0.49123E+00
:EFG002: EFG = 0.16157 *10**21 V / m**2
V20 TOT/SRF= 0.13992 0.01564
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
-0.08079 0.00000 0.00000 -0.08079 0.00000 0.00000
0.00000 -0.08079 0.00000 0.00000 -0.08079 0.00000
0.00000 0.00000 0.16157 0.00000 0.00000 0.16157
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
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 V 2NN VCOUL-ZERO = 0.48987E+00
:EFG003: EFG = 4.68431 *10**21 V / m**2
V20 TOT/SRF= 4.05673 0.04612
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
-2.34216 0.00000 0.00000 -2.34216 0.00000 0.00000
0.00000 -2.34216 0.00000 0.00000 -2.34216 0.00000
0.00000 0.00000 4.68431 0.00000 0.00000 4.68431
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 V 3NN VCOUL-ZERO = 0.49901E+00
:EFG004: EFG = 0.18083 *10**21 V / m**2
V20 TOT/SRF= 0.15661 0.00135
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
-0.09042 0.00000 0.00000 -0.09042 0.00000 0.00000
0.00000 -0.09042 0.00000 0.00000 -0.09042 0.00000
0.00000 0.00000 0.18083 0.00000 0.00000 0.18083
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 = 0.00000
ATOMNUMBER= 5 V 5NN VCOUL-ZERO = 0.49753E+00
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF001: 1.ATOM 0.000 0.000 0.000 0.000
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF002: 2.ATOM 55.481 0.000 0.000 55.481
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 0.000 0.000 0.000 0.000
HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FHF005: 5.ATOM 0.000 0.000 0.000 0.000
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3766713E-04
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3766713E-04
:FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5654232E-03
:FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5654232E-03
:FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1563665E-03
:FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1563665E-03
:FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.9124124E-04
:FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.9124124E-04
:FIT005: SIGMA OF V-XC FIT FOR ATOM 5 0.3993006E-04
:FIT005: SIGMA OF V-XC FIT FOR ATOM 5 0.3993006E-04
:DEN : DENSITY INTEGRALS = -15969.445990 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000
:VZERO:v0,v0c,v0x -0.82181 0.00000 -0.82181 v5,v5c,v5x -0.82181 0.00000 -0.82181
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pd
OVERALL ENERGY PARAMETER IS 0.4500
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.4000
LAPW
E( 0)= -5.6170 E(BOTTOM)= -5.682 E(TOP)= -5.552
LOCAL ORBITAL
E( 1)= 0.5000
LAPW
E( 1)= -3.1140 E(BOTTOM)= -3.276 E(TOP)= -2.952
LOCAL ORBITAL
E( 2)= 0.3700
APW+lo
E( 2)= 1.5000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 1NN
OVERALL ENERGY PARAMETER IS 0.4500
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.4500
LAPW
E( 0)= -4.0150 E(BOTTOM)= -4.115 E(TOP)= -3.915
LOCAL ORBITAL
E( 1)= 0.4500
LAPW
E( 1)= -2.1075 E(BOTTOM)= -2.300 E(TOP)= -1.915
LOCAL ORBITAL
E( 2)= 0.5000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 2NN
OVERALL ENERGY PARAMETER IS 0.4500
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.4500
LAPW
E( 0)= -4.0025 E(BOTTOM)= -4.105 E(TOP)= -3.900
LOCAL ORBITAL
E( 1)= 0.4500
LAPW
E( 1)= -2.0975 E(BOTTOM)= -2.290 E(TOP)= -1.905
LOCAL ORBITAL
E( 2)= 0.5000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3NN
OVERALL ENERGY PARAMETER IS 0.4500
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.4500
LAPW
E( 0)= -4.0075 E(BOTTOM)= -4.110 E(TOP)= -3.905
LOCAL ORBITAL
E( 1)= 0.4500
LAPW
E( 1)= -2.1025 E(BOTTOM)= -2.295 E(TOP)= -1.910
LOCAL ORBITAL
E( 2)= 0.5000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 5NN
OVERALL ENERGY PARAMETER IS 0.4500
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.4500
LAPW
E( 0)= -4.0100 E(BOTTOM)= -4.110 E(TOP)= -3.910
LOCAL ORBITAL
E( 1)= 0.4500
LAPW
E( 1)= -2.1075 E(BOTTOM)= -2.300 E(TOP)= -1.915
LOCAL ORBITAL
E( 2)= 0.5000
APW+lo
K= 0.05000 0.05000 0.05000 1
:RKM : MATRIX SIZE 948LOs: 149 RKM= 6.99 WEIGHT= 8.00 PGR:
EIGENVALUES ARE:
-5.6049991 -4.0043586 -3.9966601 -3.9966601 -3.9966331
-3.9954667 -3.9954667 -3.9954667 -3.9945444 -3.9912692
-3.9895194 -3.9895194 -3.9867002 -3.9833167 -3.9833167
-3.9801888 -3.0817029 -3.0816744 -3.0816744 -2.1016122
-2.1016122 -2.1015578 -2.1015533 -2.1013493 -2.1013493
-2.0855136 -2.0842780 -2.0842780 -2.0835795 -2.0793730
-2.0787583 -2.0787583 -2.0784064 -2.0784064 -2.0717386
-2.0716728 -2.0708680 -2.0708680 -2.0691056 -2.0691056
-2.0673224 -2.0665364 -2.0665364 -2.0660185 -2.0650457
-2.0643628 -2.0643628 -2.0636916 -2.0636916 -2.0605918
-2.0605918 -2.0601717 -2.0576730 -2.0571361 -2.0571361
-2.0505282 -2.0502450 -2.0502450 -2.0431618 -2.0425597
-2.0425597 -2.0413807 -2.0413807 -2.0406585 0.1925310
0.3460471 0.3460471 0.3590106 0.3590106 0.3591030
0.4178331 0.4537070 0.4537070 0.4552365 0.4674276
0.4674276 0.4755823 0.4814680 0.4814680 0.5013978
0.5014836 0.5014836 0.5694175 0.5694175 0.5945187
0.5984478 0.5984478 0.6045707 0.6051902 0.6051902
0.6068412 0.6068412 0.6084918 0.6307413 0.6417911
0.6417911 0.6599506 0.6715832 0.6742695 0.6742695
0.7199349 0.7207399 0.7207399 0.7317442 0.7317442
0.7349074 0.7349074 0.7382096 0.7401636 0.7479014
0.7479014 0.7526889 0.7549621 0.7549621 0.7762623
0.7800961 0.7800961 0.7842001 0.7881750 0.7881750
0.8077270 0.8077270 0.8127308 0.8195304 0.8336523
0.8336523 0.8517432 0.8522360 0.8522360 0.8562720
0.8585567 0.8585567 0.8715514 0.8715514 0.8821226
0.8833972 0.8833972 0.8857442 0.8857442 0.8926171
0.8926171 0.8959126 0.9243338 0.9245451 0.9245451
0.9289444 0.9332358 0.9332358 0.9437274 0.9454993
0.9454993 0.9669131 0.9693640 0.9693640 0.9800805
0.9800805 0.9826066 1.3626961 1.3714591 1.3992530
1.3992530 1.4046295 1.4046295 1.4079656 1.4105564
1.4105564 1.4123619 1.4173783 1.4173783 1.4615985
1.4615985 1.4699587 1.5241694 1.5423061 1.8267126
1.8279975 1.8279975 1.8312103 1.8312103 1.8319970
1.8936663 1.8936663 1.8960558 1.9008926 1.9044910
1.9044910 1.9380705 1.9389849 1.9389849 1.9478563
1.9478563 1.9624925 1.9677474 1.9677474 1.9860898
1.9874924 1.9874924 2.0214998 2.0262986 2.0262986
2.0314761 2.0314761 2.0330279 2.0647258 2.0695770
2.0729595 2.0729595 2.0815120 2.0815120 2.0866688
2.0952060 2.0952060 2.1653717 2.1653717 2.1690344
2.2381579 2.4390393 2.4412071 2.4412071 2.4500035
2.4500035 2.4517991
********************************************************
NUMBER OF K-POINTS: 35
:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5
Energy to separate semicore and valencestates: 0.14253
:NOE : NUMBER OF ELECTRONS = 213.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.68754
:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5
:POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1
LMMAX 5
LM= 0 0 4 0 4 4 6 0 6 4
:CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.967669
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 2.3175 6.2161 7.4162 0.0152 0.0000 0.0000 0.0000 2.8947 4.5215 0.0000 0.0000 0.0000
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL001: 1.9959 -5.6038 5.9402 -3.0813 0.0013 -2.1514 0.0005 -2.1844
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH001: 0.3217 0.3750 0.2759 0.5577 7.4149 0.3983 0.0147 0.6152
:POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 8
LMMAX 12
LM= 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
:CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 11.151861
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
:QTL002: 2.2312 6.1348 2.7710 0.0125 2.0480 4.0868 0.0000 0.5630 1.1756 1.0325 0.0000 0.0000
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL002: 1.9903 -3.9954 5.9031 -2.0730 0.0011 -2.2083 0.0005 -2.2310
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.2408 0.4263 0.2316 0.5542 2.7700 0.5939 0.0121 0.5811
:VZZ002: EFG INSIDE SPHERE 2 = 0.164649 UP TO R = 2.20000
:POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 3
LMMAX 6
LM= 0 0 2 0 4 0 4 4 6 0 6 4
:CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 11.179712
:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL003: 2.2306 6.1172 2.8182 0.0114 2.0259 4.0913 0.0000 0.4017 0.6291 0.4580 1.3293 0.0000
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL003: 1.9902 -3.9828 5.9022 -2.0612 0.0011 -2.1671 0.0005 -2.1826
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH003: 0.2404 0.4349 0.2150 0.5497 2.8169 0.6025 0.0109 0.5907
:VZZ003: EFG INSIDE SPHERE 3 = 4.649798 UP TO R = 2.20000
:POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 3
LMMAX 6
LM= 0 0 2 0 4 0 4 4 6 0 6 4
:CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 11.157744
:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL004: 2.2340 6.1381 2.7717 0.0117 2.0465 4.0919 0.0000 0.4438 0.6175 0.4711 1.2392 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
:EPL004: 1.9904 -3.9889 5.9033 -2.0664 0.0011 -2.1623 0.0005 -2.1789
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH004: 0.2438 0.4370 0.2347 0.5694 2.7705 0.5973 0.0113 0.6175
:VZZ004: EFG INSIDE SPHERE 4 = 0.184135 UP TO R = 2.20000
:POS005: AT.NR. 5 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1
LMMAX 5
LM= 0 0 4 0 4 4 6 0 6 4
:CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 11.156583
:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F, D-EG,D-T2G
:QTL005: 2.2373 6.1384 2.7674 0.0115 0.0000 0.0000 0.0000 0.9157 1.8515 0.0000 0.0000 0.0000
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL005: 1.9904 -3.9915 5.9034 -2.0690 0.0011 -2.1686 0.0005 -2.1836
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH005: 0.2469 0.4387 0.2351 0.5703 2.7662 0.5949 0.0113 0.6149
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 212.999999
:SUM : SUM OF EIGENVALUES = -289.232751
1.ATOM Pd 9 CORE STATES
:1S 001: 1S -1774.543142 Ry
:2S 001: 2S -258.485718 Ry
:2PP001: 2P* -239.706516 Ry
:2P 001: 2P -227.991105 Ry
:3S 001: 3S -46.077521 Ry
:3PP001: 3P* -38.667910 Ry
:3P 001: 3P -36.625671 Ry
:3DD001: 3D* -23.512403 Ry
:3D 001: 3D -23.105161 Ry
2.ATOM V 1NN 4 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO002: 2.ATOM 92.356 0.000 0.000 -92.356
:1S 002: 1S -393.056019 Ry
:2S 002: 2S -43.132268 Ry
:2PP002: 2P* -36.167341 Ry
:2P 002: 2P -35.645658 Ry
3.ATOM V 2NN 4 CORE STATES
:1S 003: 1S -393.046069 Ry
:2S 003: 2S -43.117924 Ry
:2PP003: 2P* -36.153472 Ry
:2P 003: 2P -35.631756 Ry
4.ATOM V 3NN 4 CORE STATES
:1S 004: 1S -393.049555 Ry
:2S 004: 2S -43.126677 Ry
:2PP004: 2P* -36.161671 Ry
:2P 004: 2P -35.639993 Ry
5.ATOM V 5NN 4 CORE STATES
:1S 005: 1S -393.052143 Ry
:2S 005: 2S -43.129625 Ry
:2PP005: 2P* -36.164590 Ry
:2P 005: 2P -35.642913 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 476.644801 0.000000 130604.769058 131081.413860
:RTO002: 2 116.004470 0.000000 9651.377765 9767.382236
:RTO003: 3 115.912731 0.000000 9651.430284 9767.343016
:RTO004: 4 116.100444 0.000000 9651.368224 9767.468668
:RTO005: 5 116.182137 0.000000 9651.363691 9767.545828
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 29.6484063
:NTO001: TOTAL CHARGE IN SPHERE 1 = 43.9676682
:NTO002: TOTAL CHARGE IN SPHERE 2 = 21.1518621
:NTO003: TOTAL CHARGE IN SPHERE 3 = 21.1797123
:NTO004: TOTAL CHARGE IN SPHERE 4 = 21.1577432
:NTO005: TOTAL CHARGE IN SPHERE 5 = 21.1565829
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 391.00000 390.99992 1.00000
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 29.6490734
:OTO001: TOTAL CHARGE IN SPHERE 1 = 43.9686142
:OTO002: TOTAL CHARGE IN SPHERE 2 = 21.1522581
:OTO003: TOTAL CHARGE IN SPHERE 3 = 21.1793969
:OTO004: TOTAL CHARGE IN SPHERE 4 = 21.1568416
:OTO005: TOTAL CHARGE IN SPHERE 5 = 21.1555313
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 391.00000 391.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010329
:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006386
:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004968
:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008152
:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0008581
:DIS : CHARGE DISTANCE 0.0006835
BROYD MIXING SCHEME WITH 0.329
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 29.6470122
:CTO001: TOTAL CHARGE IN SPHERE 1 = 43.9683997
:CTO002: TOTAL CHARGE IN SPHERE 2 = 21.1523877
:CTO003: TOTAL CHARGE IN SPHERE 3 = 21.1795850
:CTO004: TOTAL CHARGE IN SPHERE 4 = 21.1569822
:CTO005: TOTAL CHARGE IN SPHERE 5 = 21.1557851
:ENE : ********** TOTAL ENERGY IN Ry = -38573.596705
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz
:FOR001: 1.ATOM 0.000 0.000 0.000 0.000
:FOR002: 2.ATOM 36.875 0.000 0.000 -36.875
:FOR003: 3.ATOM 0.000 0.000 0.000 0.000
:FOR004: 4.ATOM 0.000 0.000 0.000 0.000
:FOR005: 5.ATOM 0.000 0.000 0.000 0.000
TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM 0.000 0.000 0.000
:FCA002: 2.ATOM -21.290 -21.290 -21.290
:FCA003: 3.ATOM 0.000 0.000 0.000
:FCA004: 4.ATOM 0.000 0.000 0.000
:FCA005: 5.ATOM 0.000 0.000 0.000
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM 0.000 0.000 0.000
:FGL002: 2.ATOM -21.290 -21.290 -21.290
:FGL003: 3.ATOM 0.000 0.000 0.000
:FGL004: 4.ATOM 0.000 0.000 0.000
:FGL005: 5.ATOM 0.000 0.000 0.000
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