[Wien] 'ROTDEF' - no symmetry operation found.

[Marzieh Gh]

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
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