Hi Marton, Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is totally fine.
On Mon, Feb 6, 2017 at 11:15 PM, Marton <[email protected]> wrote: > Hi Jia, > > I don't think there is a bug there. If you go a few lines above in the > same file, you find, for example: > > IF ( nspin == 1) full_occ = 2.0d0 > > which means that full_occ takes care of the occupations. > > HTH > > Marton Voros > > -- > Aneesur Rahman Fellow > Materials Science Division > Argonne National Laboratory > > > On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen <[email protected]> wrote: > >> Dear All, >> >> I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd: >> ======================================================= >> IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band >> number', 1) >> ======================================================= >> I think it should be: >> REAL(nbnd,DP)*full_occ <= nelec/2.0 >> >> Let me know if I missed something... >> >> Cheers >> Jia >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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