Dear Stefaan, Thanks for sending the reference of Prof.Blaha's marvelous paper. I have one final clarification to seek on spin orbit coupling.
As suggested, I have gone through the mailing list as well as the users guide but could not get the solution. I did not find any discussion on this issue as well. The problem is as follows: In case of fcc Th, we have only one atomic position. If we have AB2 system, where B's are nonequivalent (and are not light elements!!!), then The structure file and during the initialization, it is seen there are 3 atoms in the cell. If we want to do a spin orbit calculation, then case.inso should be changed as 3 1 -2.07 0.005 2 -1.38 0.005 3 -1.38 0.005 2 and 3 corresponds to B which are nonequivalent Am I right Stefaan? In case of very complicated structures such as alpha-U, then do we have to repeat the 6th line of the case.inso for the same atom (that is U) "n" number of times (n non-equivalent positions) or mentioning it only once will do. I understand for different atoms but I have this doubt for a single atom which have more than one equivalent positions. Could you please clarify? Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100119/85baad31/attachment.htm>