Dear Peter Blaha:
When I use 5 k-point there is no problem. But we I used 50 or
100 k-point there is such problem. But the accuracy of 5
k-point is not enough.
Best,
Jinjun
wrote on 2011-10-17:
> Use a better k-mesh.
> Am 15.10.2011 23:15, schrieb Jinjan Ren:
> >>Dear WIEN users,
> > During the SCF of Li13Si4, the day life alwayls show:
> >WARNING: EF not
> > accurate, new emin,emax,NE-min,NE-max. But I need accurate
> >EF because
> > I need the DOS at EF level. There is no error information.
> >The energy
> > also converges. I appreciate you very much if you can give
> >me some
> > suggestions about this problem. Thanks a lot!
> >Best,
> >Jinjun
> --
> P.Blaha
> ---------------------------------------------------------------------
> -----
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
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