[Wien] [Wien2k Users] Internal coordinates minimization with spin orbit coupling

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Sat Feb 20 10:08:05 CET 2010


Dear Dr.Blaha, 

As given in the Wien2k website on the limitation that "forces are not
implemented yet in spin orbit coupling". In case, we want to do a min_lapw
after we have save_lapw (spin orbit as well as spin polarization SCF) for a
heavy element, would min_lapw work in this case? 

Or we have to save_lapw for a nonspin orbit SCF and then run min_lapw. 

 

Suddhasattwa 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100220/1adcb881/attachment.htm>


More information about the Wien mailing list