[Wien] About mBJ convergence
Muhammad Sajjad
sajjadpu at gmail.com
Sat Sep 7 15:29:42 CEST 2013
Dear Users
I have question about mBJ calculations. When we execute
scf calculations with LSDA (or other functionals) then mostly over
calculation finishes with in 30 iterations. But when we apply mBJ over it,
then it finishes about 250 iterations. Is this going fine? I mean results
obtained are correct? I am doing this on Wien2k12.1 version, and running
the mBJ calculations with the method given in user guide. In case.inm file
I switches MRSI to PRAAT and mixing factor to 0.1? my case is
spin-polarized and sometimes with in 60 iterations the charge is converged.
please guide me in this regard.
With thanks
M. Sajjad
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130907/00da6b86/attachment.htm>
More information about the Wien
mailing list