Dear Marton Voros, I attached a simple example to this email. And epsilon calculation ended with "bad band number" error. QE version is 6.0.
Cheers On Tue, Feb 7, 2017 at 10:48 AM, Marton <[email protected]> wrote: > 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 >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
scf.in
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epsilon.in
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