[Pw_forum] problem with relaxation and difference between SCF Fermi level and DOS Fermi level
argamanu at post.bgu.ac.il
Thu Mar 13 08:07:55 CET 2014
Dear QE users
1. When I do vc-relax calculation to determine the pressure I get the
desired pressure but in the last iteration I get a large jump in the
pressure (after "begin final coordinate") sometimes in the order of 1000
kbar. Why is it happening and how can I fix it?
2. I notice that the Fermi level in the SCF file is not the same as the
Fermi level in the DOS file. Why is that?
Thank you very much
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