[Wien] ROTODEF error

2013-01-11 Thread zafar rasheed
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130111/44d051c9/attachment.htm

[Wien] ROTODEF error

2013-01-11 Thread Stefaan Cottenier
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

[Wien] space group

2013-01-11 Thread Jinjan Ren
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

[Wien] space group 12

2013-01-11 Thread Gavin Abo
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