[Wien] [SPAM?] Modify the supercell-structure file!
mengqiu cai
caimengqiu at yahoo.com.cn
Sun Oct 19 16:17:04 CEST 2003
Dear wien users,
I want to make a 72-atom supercell with 12 unit cells of TiO2 where one Ti atom has been replaced by a Cd atom as a exercise.Based on the U.G. , we should put the impurity into the cell. I do not know how to modify the created supercell-structure file by replacing one atom with an impurity.
Thank you in advance!
The created supercell-structure file as followed:
Title
P LATTICE,NONEQUIV. ATOMS 24 36_P
MODE OF CALC=RELA unit=ang
17.326906 17.326906 16.742790 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 1: X=0.25000000 Y=0.25000000 Z=0.16666667
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 2: X=0.75000000 Y=0.25000000 Z=0.16666667
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 3: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 3: X=0.25000000 Y=0.75000000 Z=0.16666667
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 4: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 4: X=0.75000000 Y=0.75000000 Z=0.16666667
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 5: X=0.00000000 Y=0.00000000 Z=0.33333333
MULT= 2 ISPLIT= 8
ATOM 5: X=0.25000000 Y=0.25000000 Z=0.50000000
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 6: X=0.50000000 Y=0.00000000 Z=0.33333333
MULT= 2 ISPLIT= 8
ATOM 6: X=0.75000000 Y=0.25000000 Z=0.50000000
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 7: X=0.00000000 Y=0.50000000 Z=0.33333333
MULT= 2 ISPLIT= 8
ATOM 7: X=0.25000000 Y=0.75000000 Z=0.50000000
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 8: X=0.50000000 Y=0.50000000 Z=0.33333333
MULT= 2 ISPLIT= 8
ATOM 8: X=0.75000000 Y=0.75000000 Z=0.50000000
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 9: X=0.00000000 Y=0.00000000 Z=0.66666667
MULT= 2 ISPLIT= 8
ATOM 9: X=0.25000000 Y=0.25000000 Z=0.83333333
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 10: X=0.50000000 Y=0.00000000 Z=0.66666667
MULT= 2 ISPLIT= 8
ATOM 10: X=0.75000000 Y=0.25000000 Z=0.83333333
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 11: X=0.00000000 Y=0.50000000 Z=0.66666667
MULT= 2 ISPLIT= 8
ATOM 11: X=0.25000000 Y=0.75000000 Z=0.83333333
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 12: X=0.50000000 Y=0.50000000 Z=0.66666667
MULT= 2 ISPLIT= 8
ATOM 12: X=0.75000000 Y=0.75000000 Z=0.83333333
Ti NPT= 781 R0=0.00010000 RMT= 1.8000 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 13: X=0.15246500 Y=0.15246500 Z=0.00000000
MULT= 4 ISPLIT= 8
ATOM 13: X=0.34753500 Y=0.34753500 Z=0.00000000
ATOM 13: X=0.09753500 Y=0.40246500 Z=0.16666667
ATOM 13: X=0.40246500 Y=0.09753500 Z=0.16666667
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 14: X=0.65246500 Y=0.15246500 Z=0.00000000
MULT= 4 ISPLIT= 8
ATOM 14: X=0.84753500 Y=0.34753500 Z=0.00000000
ATOM 14: X=0.59753500 Y=0.40246500 Z=0.16666667
ATOM 14: X=0.90246500 Y=0.09753500 Z=0.16666667
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 15: X=0.15246500 Y=0.65246500 Z=0.00000000
MULT= 4 ISPLIT= 8
ATOM 15: X=0.34753500 Y=0.84753500 Z=0.00000000
ATOM 15: X=0.09753500 Y=0.90246500 Z=0.16666667
ATOM 15: X=0.40246500 Y=0.59753500 Z=0.16666667
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 16: X=0.65246500 Y=0.65246500 Z=0.00000000
MULT= 4 ISPLIT= 8
ATOM 16: X=0.84753500 Y=0.84753500 Z=0.00000000
ATOM 16: X=0.59753500 Y=0.90246500 Z=0.16666667
ATOM 16: X=0.90246500 Y=0.59753500 Z=0.16666667
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 17: X=0.15246500 Y=0.15246500 Z=0.33333333
MULT= 4 ISPLIT= 8
ATOM 17: X=0.34753500 Y=0.34753500 Z=0.33333333
ATOM 17: X=0.09753500 Y=0.40246500 Z=0.50000000
ATOM 17: X=0.40246500 Y=0.09753500 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 18: X=0.65246500 Y=0.15246500 Z=0.33333333
MULT= 4 ISPLIT= 8
ATOM 18: X=0.84753500 Y=0.34753500 Z=0.33333333
ATOM 18: X=0.59753500 Y=0.40246500 Z=0.50000000
ATOM 18: X=0.90246500 Y=0.09753500 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 19: X=0.15246500 Y=0.65246500 Z=0.33333333
MULT= 4 ISPLIT= 8
ATOM 19: X=0.34753500 Y=0.84753500 Z=0.33333333
ATOM 19: X=0.09753500 Y=0.90246500 Z=0.50000000
ATOM 19: X=0.40246500 Y=0.59753500 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 20: X=0.65246500 Y=0.65246500 Z=0.33333333
MULT= 4 ISPLIT= 8
ATOM 20: X=0.84753500 Y=0.84753500 Z=0.33333333
ATOM 20: X=0.59753500 Y=0.90246500 Z=0.50000000
ATOM 20: X=0.90246500 Y=0.59753500 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 21: X=0.15246500 Y=0.15246500 Z=0.66666667
MULT= 4 ISPLIT= 8
ATOM 21: X=0.34753500 Y=0.34753500 Z=0.66666667
ATOM 21: X=0.09753500 Y=0.40246500 Z=0.83333333
ATOM 21: X=0.40246500 Y=0.09753500 Z=0.83333333
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 22: X=0.65246500 Y=0.15246500 Z=0.66666667
MULT= 4 ISPLIT= 8
ATOM 22: X=0.84753500 Y=0.34753500 Z=0.66666667
ATOM 22: X=0.59753500 Y=0.40246500 Z=0.83333333
ATOM 22: X=0.90246500 Y=0.09753500 Z=0.83333333
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 23: X=0.15246500 Y=0.65246500 Z=0.66666667
MULT= 4 ISPLIT= 8
ATOM 23: X=0.34753500 Y=0.84753500 Z=0.66666667
ATOM 23: X=0.09753500 Y=0.90246500 Z=0.83333333
ATOM 23: X=0.40246500 Y=0.59753500 Z=0.83333333
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 24: X=0.65246500 Y=0.65246500 Z=0.66666667
MULT= 4 ISPLIT= 8
ATOM 24: X=0.84753500 Y=0.84753500 Z=0.66666667
ATOM 24: X=0.59753500 Y=0.90246500 Z=0.83333333
ATOM 24: X=0.90246500 Y=0.59753500 Z=0.83333333
O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
Ph.D Cai
Nanjing University, China
Nanjing, 210093
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