In your struct file you have (had?) a multiplicity of 4 for many atoms. You only had either none or 2 symmetry operations. The multiplicity of the sites cannot be larger than the number of symmetry operations.
Either: a) Edit by hand the case.struct file to have the symmetry operations you believe are right. Then do "x patchsymm", read the output, look at the file it produces. Use the computer above your eyes, not just the one at your keyboard. If it is right copy it to case.struct. Rerun the initialization from the beginning. b) Do the full initialization again. If the code says " do you want to use the new struct file" (or similar) answer "Y". Don't ignore what it says. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Aug 28, 2015 07:08, "Marzieh Gh" <mghoohestan...@gmail.com> wrote: > Dear Prof. Blaha & Lyudmila Dobysheva > <http://firstname.lastname@example.org&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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