[Pw_forum] problem with relaxation and difference between SCF Fermi level and DOS Fermi level

Uri Argaman 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

Uri Argaman
Ben-Gurion University
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