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 <jiachenc...@gmail.com> 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 > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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