Dear Professor Blaha

I am trying to calculate supercell of KTiOPO4 but i ran into dstart
problem. The problem:

Error in DSTART

'ROTDEF' - no symmetry operation found.

'ROTDEF' - for jatom, index 1 2

'ROTDEF' - atomposition of jatom 0.3745698   0.7784930   0.3455791

'ROTDEF' - atomposition of index 0.6254302   0.2215070   0.0955792

 I've attached the structure files(unit cell & supercell).

Please help me

Best Regards,

Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran

Attachment: unitcell
Description: Binary data

Attachment: supercell1
Description: Binary data

Wien mailing list

Reply via email to