Dear Wien2k users, The incorporation of spin orbit coupling is carried out by changing suitably the case.inso file.
There are two lines in the inso file for which I wish to seek clarification. First there is NX Then NX1 -4.97 0.0005 atom number, e-lo, de(case.in1), repeat NX times What is the meaning of "repeat NX times" Then does it mean that if suppose we have AB Then we have to change the line as 1 -2.07 (from case.in1) 0.0005 atom number, e-lo, de(case.in1), repeat NX times 2 -1.38 (from case.in1) 0.0005 atom number, e-lo, de(case.in1), repeat NX times NX will be 2 in the previous line. For atom A as 1 and B as 2 from struct file. In case we have only A with 3 different non-equivalent positions Then it will be changed as 1 -2.07 (from case.in1) 0.0005 atom number, e-lo, de(case.in1), repeat NX times Only. Am I right? Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100115/253f0a0b/attachment.htm>