Dear Wien2k users, Consider an atom A (heavy element) with let us say, 5 different non equivalent atoms in the crystal lattice.
During the spin orbit coupling initialization, we have to modify the case.inso file. In case we incorporate only 4 atoms for so coupling and leave one of the nonequivalent position, will it really matter in the SCF cycle for the calculation of ENE? Suddhasattwa Ghosh -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100130/9c62afe6/attachment.htm>