Dear Prof. Blaha & Lyudmila Dobysheva <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Lyudmila+Dobysheva%22>
I I have changed manually the struct file (supercell of KTiOPO4) according to your guidance, But I got Error in DSTART again: 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 0.0955791 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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