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 file.

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

Attachment: supercell1
Description: Binary data

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