[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

[Ghosh SUDDHASATTWA]

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>