[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          I want to make a 72-atom supercell with 12 unit cells of TiO2 where one Ti atom has been replaced by a Cd atom as a exercise.Based on the U.G. , we should put the impurity into the cell.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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