[Wien] supercell struct
Rezaei Behrooz
b.rezaei at tabrizu.ac.ir
Sat Jul 31 07:19:43 CEST 2004
Dear all wien users
I have costructed the 2x2x2 super struct file of GaN fom original GaN
struct file in wz phase by executing 'x supercell' as bellow:
GaN
H LATTICE,NONEQUIV. ATOMS 16
MODE OF CALC=RELA unit=ang
12.052678 12.052678 19.570012 90.000000 90.000000120.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 1: X=0.33333334 Y=0.16666667 Z=0.25000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.83333334 Y=0.16666667 Z=0.25000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.33333334 Y=0.66666667 Z=0.25000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.83333334 Y=0.66666667 Z=0.25000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.50000000
MULT= 2 ISPLIT= 8
ATOM 5: X=0.33333334 Y=0.16666667 Z=0.75000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.50000000
MULT= 2 ISPLIT= 8
ATOM 6: X=0.83333334 Y=0.16666667 Z=0.75000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.50000000
MULT= 2 ISPLIT= 8
ATOM 7: X=0.33333334 Y=0.66666667 Z=0.75000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.50000000
MULT= 2 ISPLIT= 8
ATOM 8: X=0.83333334 Y=0.66666667 Z=0.75000000
Ga NPT= 781 R0=0.00020000 RMT= 1.9000 Z: 31.0
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=0.18850000
MULT= 2 ISPLIT= 8
ATOM 9: X=0.33333334 Y=0.16666667 Z=0.43850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 10: X=0.50000000 Y=0.00000000 Z=0.18850000
MULT= 2 ISPLIT= 8
ATOM 10: X=0.83333334 Y=0.16666667 Z=0.43850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 11: X=0.00000000 Y=0.50000000 Z=0.18850000
MULT= 2 ISPLIT= 8
ATOM 11: X=0.33333334 Y=0.66666667 Z=0.43850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 12: X=0.50000000 Y=0.50000000 Z=0.18850000
MULT= 2 ISPLIT= 8
ATOM 12: X=0.83333334 Y=0.66666667 Z=0.43850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 13: X=0.00000000 Y=0.00000000 Z=0.68850000
MULT= 2 ISPLIT= 8
ATOM 13: X=0.33333334 Y=0.16666667 Z=0.93850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 14: X=0.50000000 Y=0.00000000 Z=0.68850000
MULT= 2 ISPLIT= 8
ATOM 14: X=0.83333334 Y=0.16666667 Z=0.93850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 15: X=0.00000000 Y=0.50000000 Z=0.68850000
MULT= 2 ISPLIT= 8
ATOM 15: X=0.33333334 Y=0.66666667 Z=0.93850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 16: X=0.50000000 Y=0.50000000 Z=0.68850000
MULT= 2 ISPLIT= 8
ATOM 16: X=0.83333334 Y=0.66666667 Z=0.93850000
N NPT= 781 R0=0.00020000 RMT= 1.6000 Z: 7.0
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
But i don't know what should i do for calculating band structure of Al(x)
Ga(1-x)N alloy with an arbitrary x,for example replacing one Ga with Al
atom,....what is the key point in replacing of atoms.please if possible
explain it for me so clear,because i am begginer.
Thank you very much in advance.
best regards,
================================================================
Behrooz Rezaei Email: b.rezaei at tabrizu.ac.ir
Research Institute for Applied Physics and Astronomy
Tabriz University phone: +98-411-3393008
Tabriz, Iran Fax: +98-411-3347050
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