[Wien] Force Convergence criterion during SCF

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Wed Jan 13 06:44:45 CET 2010


Dear Wien2k users, 

I did SCF using both charge and energy convergence criterion and SCF
converged successfully. 

I again applied force convergence criterion of 1mRy/atom and it still
converged but with a comment in the beginning 

"Force convergence not possible, Forces not present. 

When I tried to analyse the SCF file, it did not give any value of FOR 

 

Suddhasattwa 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100113/7fddc043/attachment.htm>


More information about the Wien mailing list