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 9. I want to do some electronic mechanical
> calculations of ZnO (zinc blend phase) wit some other metallic
> defects using 4 Zinc atoms 2 O atoms and 2 S atoms. In this process I
> use P as lattice type and take Zn at 0.0 0.0 0.0?????? 0.5 0.5
> 0.0????? 0.5 0.0 0.5???? 0.0 0.5 0.5
> ???????????????????? ? O??? 0.25 ? 0.25? 0.25???? 0.75? 0.75? 0.25
> ?????????????????????? S??? 0.75 ? 0.25 ? 0.75 ??? 0.25? 0.75? 0.75
> But? it gives warning when we go at VIEWOUTPUTSGROUP and says that
> your lattice type changed which is not my required structure file.
> When I proceed with above? structure an error ROTDEF error occurs.
> May some body helps me to resolve this problem.
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
