Hello! 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 brief. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130604/9609b2eb/attachment.html