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<meta http-equiv="x-dns-prefetch-control" content="off"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>hi every body, <br>I am running wien version 2009 on a machine of type yyy with<br>operating system linux redhat, fortran compiler ifort and math libraries mkl.<br>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. <br>I am using this struct<br>graphene
<br>CXY LATTICE,NONEQUIV.ATOMS: 1 65 Cmmm <br>
RELA <br> 4.667625 8.084564 37.831246 90.000000 90.000000 90.000000 <br>ATOM -1: X=0.50000000 Y=0.16665000 Z=0.00000000<br> MULT= 2 ISPLIT= 8<br> -1: X=0.50000000 Y=0.83335000 Z=0.00000000<br>C 1 NPT= 781 R0=0.00010000 RMT=
1.3100 Z: 6.0 <br>LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 1.0000000 0.0000000 0.0000000<br> 8 NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br> 1 0 0
0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 4<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 5<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 6<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 7<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 8<br><br></div>
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