[Wien] Please help me

[Gavin Abo]

Did you enter the structure correctly into Wien2k for the R-3 spacegroup 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05100.html]?

Note: If you do cif2struct, setrmt, and save the structure in StructGen, 
then you should see an incorrect structure with atoms overlapping in 
xcrysden.  On the hand, you could use Edit->Edit Data->Unit Cell in 
VESTA [http://jp-minerals.org/vesta] to change the cif file from space 
group setting 1 to 2.  Then, use cif2struct on the setting 2 cif file.

On 11/16/2013 2:43 AM, kalsoom Khan wrote:
> Dear All
> In the attachment there is CIF file, i want to run the SCF but i 
> failed, so please some one help me that whats the problem.
> with regards
> K.K khan

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