://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130111/44d051c9/attachment.htm
You should accept the changes which sgroup proposes, either by giving
the appropriate answer during initialization, or by manually copying
case.struct_sgroup to case.struct before initialization. sgroup detects
symmetry in your unit cell, and constructs the appropriate structure
file
Eear All:
When I am setting up the imput file for the calculation, I canot
find the C2/m (12) space group in the wien2k homepage. So how can
I set up the imput file ?
Thanks a lot!
Jinjun
zafar rasheed wrote on 2013-01-11:
Dear All
I am using WIEN2K version
Use 12_B2/m in StructGen, convert C2/m to B2/m as necessary with setstru
(http://www.cryst.ehu.es/cryst/setstru.html).
On 1/11/2013 2:48 PM, Jinjan Ren wrote:
Eear All:
When I am setting up the imput file for the calculation, I canot
find the C2/m (12) space group in
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