hi every body,
I am running wien version 2009 on a machine of type yyy with
operating system linux redhat, fortran compiler ifort and math libraries mkl.
I am working on graphene, with wien2k. before this I did worked with siesta
which worked with psodo potential and I got the exact results. but by Wien I
have some problems in my results. Graphene have zero gap but Wien results
doesn`t show it. Can any body helps me.
I am using this struct
graphene
CXY LATTICE,NONEQUIV.ATOMS: 1 65 Cmmm
RELA
4.667625 8.084564 37.831246 90.000000 90.000000
90.000000
ATOM -1: X=0.50000000 Y=0.16665000 Z=0.00000000
MULT= 2 ISPLIT= 8
-1: X=0.50000000 Y=0.83335000 Z=0.00000000
C 1 NPT= 781 R0=0.00010000 RMT= 1.3100 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
4
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
6
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
7
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
8
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