Dear all, Thanks to Mr Fecher for his attention to my previous question, which was solved just after posing the question. Now, I'm going to ask you all some other questions and I would be so thankful if you help me to solve them:
1. How many k-points are needed for a supercell calculation like AxB1-xCD when x=1/4-3/4, and while I use 5000 k-points for ACD and BCD? 2. Can I do LSDA+so calculations like ACD(a half-heusler) case,I mean: initialize+run scf save case_nrel initso run scf+so 3.And a calculation similar to which has come in userguide for Becke-Johnson? best regards -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120217/cbad7743/attachment.htm>
