Dear WIEN2k users and developers
I think I found a curious fault in WIEN2k;
I am working with a pyrochlore structure;
Sm2TaInO7 SG 227
Sm 0 0 0 sof 1
Ta 1/2 1/2 1/2 sof 0.5
In 1/2 1/2 1/2 sof 0.5
O 0.8302 5/8 5/8 sof 1
O 7/8 7/8 7/8 sof 1
but since I cannot put 1/2 In and
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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