[Wien] k-points for band structure
Gerardo Felix Martinez
gjfelix2005 at gmail.com
Wed Nov 7 15:26:56 CET 2007
Hi, i've been trying to get the band structure of GaN starting with a little
supercell obtained from the SUPERCELL code included in Wien2k. The problem
is that i don't know what k-points should be selected to get the correct
band structure, because i'm getting a band structure with the symmetry
points aligned incorrectly. I've tried selecting the k points with Xcrysden
too but i can't get it right. Please help me. Thanks a lot in advance. The
supercell was created from a 2 atom cell (F43m, no. 216) and only
duplicating the cell parameter in the Z direction. The structure file
obtained has 16 atoms and is the following. :
-------------------------------------------------------
GaNFig
P LATTICE,NONEQUIV.ATOMS: 16
MODE OF CALC=RELA unit=ang
8.503771 8.503771 17.007542 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ga1 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ga2 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ga3 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.50000000
MULT= 1 ISPLIT= 8
Ga4 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.50000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ga5 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.75000000
MULT= 1 ISPLIT= 8
Ga6 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.25000000
MULT= 1 ISPLIT= 8
Ga7 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.00000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Ga8 NPT= 781 R0=0.00010000 RMT= 1.9500 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=0.25000000 Y=0.25000000 Z=0.12500000
MULT= 1 ISPLIT= 8
N 1 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.25000000 Y=0.25000000 Z=0.62500000
MULT= 1 ISPLIT= 8
N 2 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.75000000 Y=0.75000000 Z=0.12500000
MULT= 1 ISPLIT= 8
N 3 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.75000000 Y=0.75000000 Z=0.62500000
MULT= 1 ISPLIT= 8
N 4 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.75000000 Y=0.25000000 Z=0.37500000
MULT= 1 ISPLIT= 8
N 5 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.75000000 Y=0.25000000 Z=0.87500000
MULT= 1 ISPLIT= 8
N 6 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.25000000 Y=0.75000000 Z=0.37500000
MULT= 1 ISPLIT= 8
N 7 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.25000000 Y=0.75000000 Z=0.87500000
MULT= 1 ISPLIT= 8
N 8 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
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