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

[xirainbow]

> 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?
          Set the output structure as the input one and relax it again
and agian.


On Thu, Mar 13, 2014 at 3:07 PM, Uri Argaman <argamanu at post.bgu.ac.il> wrote:
>
> 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
> Israel
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
____________________________________
Hui Wang
School of physics, Henan University of Science and Technology, Henan, China