Odp: [Wien] supercell struct
K. Ruebenbauer
sfrueben at cyf-kr.edu.pl
Sun Aug 1 13:23:56 CEST 2004
----- Original Message -----
From: Rezaei Behrooz <b.rezaei at tabrizu.ac.ir>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, July 31, 2004 7:19 AM
Subject: [Wien] supercell struct
> 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
> ===================================================================
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
More information about the Wien
mailing list