[Pw_forum] Paramagnetic system computation
permeakra at gmail.com
Tue Jun 4 11:53:41 CEST 2013
I'm going to perform series of calculations with paramagnetic system with
unknown magnetism. I desperately need to keep calculation time in
reasonable limits. One k-point is okay, but I probably need to take into
consideration spin-orbital interactions (I have heavy metal atoms in the
system). The system is highly inhomogeneous, with metallic zone so I have
to use low beta and force degauss.
What PW-options I have to use and how to keep calculation time reasonable?
May be I can read some exhaustive tutorial? Tutorials I found are very
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users