[QE-users] Assunto: Re: Difference in Fermi energy by increasing k-points

[Kazume NISHIDATE]

Dear Xavier

> When I used the k-points 4x4x4 (SCF) and 8x8x8 (NSCF), the HOMO and
> EFermi were different, and using EFermi to subtract the values in the

If the k-point mesh you selected covers the typical energy peaks of
the valence band maximum (VBM or the HOMO in your description) depends
on the shape of Brillouin zone (BZ) of your system.

You should try to plot the band structure and assess the VBM and find
out its k-point location. If the k-point mesh you selected does not
cover the k-point, then the VBM peak will not contribute to your DOS
plot.

敬具　西館
best regards

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211230/198f5eb9/attachment.html>