[Wien] Si Doped Ge
Marco Schowalter
Marco.Schowalter at ua.ac.be
Tue Jan 18 13:47:12 CET 2005
Hallo Trevor,
you can do it in the struct file directly, if you are familiar with the
format of the struct file. If not, probably it is easier to use the web
interface. Change into the directory, where the struct file is and
replace on the web interface 1, 2,.. Ge atoms by Si atoms.
Then you can go ahead with the initialization. Wien will find the
symmetries.
Cheers
Marco
Trevor A. Tyson wrote:
> 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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