Can you please be more specific? Do you have an example that you expect to work but has problems?
Marton On Feb 6, 2017 11:09 PM, "Jia Chen" <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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