Dear Wien2k users, We have done a calculation for a material having space group *Pnma.* The material has *4 in equivalent* atoms and total *20 atoms/unit cell*. Now if we use all the 20 atomic coordinates of previous calculation and make *all of them inequivalent by changing the space group to Primitive* then whether the calculation will give the same results as earlier calculation??.....I am asking this question because the structure (in Xcrysden) seems to be different.........
Any response in this regard will be of great help for us. Thanking you, with best regards, Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/1ac8fe9d/attachment.htm>