[Wien] graphene

Zahra Talebi talebi_z2011 at yahoo.com
Mon Jun 27 07:19:53 CEST 2011


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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