[Wien] Si Doped Ge
Trevor A. Tyson
tyson at ADM.NJIT.EDU
Tue Jan 18 13:36:05 CET 2005
Dear Users:
I am interested in studying dope germanium systems such as Ge1-xSix. I
have taken the
Ge cell and created a 64 atom 2 x 2 x2 supercell (using supercel with P
latticel). Please advise me on the best way to
introduce:
1. one Si atoms
2. two Si atoms
while preserving some symmetry. The *.struct file is shown below Thanks.
T. A. Tyson
***********************************
Ge
P LATTICE,NONEQUIV. ATOMS 32 27_F
MODE OF CALC=RELA unit=ang
21.384150 21.384150 21.384150 90.000000 90.000000 90.000000
ATOM 1: X=0.06250000 Y=0.06250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 1: X=0.43750000 Y=0.43750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.56250000 Y=0.06250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 2: X=0.93750000 Y=0.43750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.06250000 Y=0.56250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 3: X=0.43750000 Y=0.93750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.56250000 Y=0.56250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 4: X=0.93750000 Y=0.93750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.06250000 Y=0.06250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 5: X=0.43750000 Y=0.43750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.56250000 Y=0.06250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 6: X=0.93750000 Y=0.43750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 7: X=0.06250000 Y=0.56250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 7: X=0.43750000 Y=0.93750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.56250000 Y=0.56250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 8: X=0.93750000 Y=0.93750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 9: X=0.31250000 Y=0.31250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 9: X=0.18750000 Y=0.18750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 10: X=0.81250000 Y=0.31250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 10: X=0.68750000 Y=0.18750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 11: X=0.31250000 Y=0.81250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 11: X=0.18750000 Y=0.68750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 12: X=0.81250000 Y=0.81250000 Z=0.06250000
MULT= 2 ISPLIT= 2
ATOM 12: X=0.68750000 Y=0.68750000 Z=0.43750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 13: X=0.31250000 Y=0.31250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 13: X=0.18750000 Y=0.18750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 14: X=0.81250000 Y=0.31250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 14: X=0.68750000 Y=0.18750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 15: X=0.31250000 Y=0.81250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 15: X=0.18750000 Y=0.68750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 16: X=0.81250000 Y=0.81250000 Z=0.56250000
MULT= 2 ISPLIT= 2
ATOM 16: X=0.68750000 Y=0.68750000 Z=0.93750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 17: X=0.31250000 Y=0.06250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 17: X=0.18750000 Y=0.43750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 18: X=0.81250000 Y=0.06250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 18: X=0.68750000 Y=0.43750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 19: X=0.31250000 Y=0.56250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 19: X=0.18750000 Y=0.93750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 20: X=0.81250000 Y=0.56250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 20: X=0.68750000 Y=0.93750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 21: X=0.31250000 Y=0.06250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 21: X=0.18750000 Y=0.43750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 22: X=0.81250000 Y=0.06250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 22: X=0.68750000 Y=0.43750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 23: X=0.31250000 Y=0.56250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 23: X=0.18750000 Y=0.93750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 24: X=0.81250000 Y=0.56250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 24: X=0.68750000 Y=0.93750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 25: X=0.06250000 Y=0.31250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 25: X=0.43750000 Y=0.18750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 26: X=0.56250000 Y=0.31250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 26: X=0.93750000 Y=0.18750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 27: X=0.06250000 Y=0.81250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 27: X=0.43750000 Y=0.68750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 28: X=0.56250000 Y=0.81250000 Z=0.31250000
MULT= 2 ISPLIT= 2
ATOM 28: X=0.93750000 Y=0.68750000 Z=0.18750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 29: X=0.06250000 Y=0.31250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 29: X=0.43750000 Y=0.18750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 30: X=0.56250000 Y=0.31250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 30: X=0.93750000 Y=0.18750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 31: X=0.06250000 Y=0.81250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 31: X=0.43750000 Y=0.68750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 32: X=0.56250000 Y=0.81250000 Z=0.81250000
MULT= 2 ISPLIT= 2
ATOM 32: X=0.93750000 Y=0.68750000 Z=0.68750000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
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