[Wien] Supercell
Rezaei Behrooz
b.rezaei at tabrizu.ac.ir
Sat Aug 14 08:32:01 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,i.e. which Ga
shoud be replaced with Al atom.please if possible explain this for me so
clear,because I am a 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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