[Wien] supercell(case.struct)
U P Verma
upv at airtelbroadband.in
Fri May 18 09:00:11 CEST 2007
Respected Wien2k Users,
I have perform the supercell calculation for TiC (2x2x2) cell in
final case.struct file I have done one change. I have delete one
carbon atom and it split atomic position in such a way I have
perform all calculation with this file having no error any body
can tell me to understand this file. Why it split the atomic
position of 15 atom. in to 4 atom.
TiC
F LATTICE,NONEQUIV.ATOMS: 4 225
Fm-3m
MODE OF CALC=RELA
unit=bohr
16.54080 16.54080 16.54080 90.00000 90.00000 90.00000
ATOM 1: X=0.75000000 Y=0.25000000
Z=0.25000000
MULT= 2 ISPLIT=
2
1: X=0.25000000 Y=0.75000000
Z=0.75000000
Ti1 NPT= 781 R0=0.00005000 RMT= 2.1600 Z:
22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.25000000
Z=0.00000000
MULT= 6
ISPLIT=-2
-2: X=0.50000000 Y=0.75000000
Z=0.00000000
-2: X=0.00000000 Y=0.50000000
Z=0.25000000
-2: X=0.00000000 Y=0.50000000
Z=0.75000000
-2: X=0.25000000 Y=0.00000000
Z=0.50000000
-2: X=0.75000000 Y=0.00000000
Z=0.50000000
Ti2 NPT= 781 R0=0.00005000 RMT= 2.1600 Z:
22.0
LOCAL ROT MATRIX: 0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
1.0000000 0.0000000
0.0000000
ATOM -3: X=0.25000000 Y=0.25000000
Z=0.00000000
MULT= 6 ISPLIT=
8
-3: X=0.75000000 Y=0.25000000
Z=0.00000000
-3: X=0.00000000 Y=0.25000000
Z=0.25000000
-3: X=0.00000000 Y=0.75000000
Z=0.25000000
-3: X=0.25000000 Y=0.00000000
Z=0.25000000
-3: X=0.25000000 Y=0.00000000
Z=0.75000000
C 1 NPT= 781 R0=0.00010000 RMT= 1.9100 Z: 6.0
LOCAL ROT MATRIX: 0.7071068 0.7071068
0.0000000
-0.7071068 0.7071068
0.0000000
0.0000000 0.0000000
1.0000000
ATOM 4: X=0.00000000 Y=0.00000000
Z=0.00000000
MULT= 1 ISPLIT=
2
C 2 NPT= 781 R0=0.00010000 RMT= 1.9100 Z:
6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
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