[Wien] Problem with graphite space group

Chandrika rcais at cal3.vsnl.net.in
Mon Jun 26 11:56:07 CEST 2006


Hello Wien users,
I am having a problem getting Wien working with my graphite structure. The graphite structure parameters (known values) are : 
Hexagonal, Space group : 186, P63mc
a, b = 2.456, c = 6.696
The positions for atoms :
Atom 1 : 0, 0, 0
Atom 1 (position 2) : 0, 0, 1/2
Atom 2 : 1/3, 2/3, 0
Atom 2 (position 2) : 2/3, 1/3, 1/2
RMT : 1.33 (default)
After init_lapw, the outputsgroup file changes the space group to 194.
Could anyone suggest how  I can get Wien to accept the correct space group and what did I do wrong? 
Thank you for your help,
Chandrika
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