On Thu, Dec 30, 2021 at 5:22 AM Kazume NISHIDATE wrote:
>
> 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
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
Dear Nishidate,Thank you for your answer.
If I understood correctly, you are telling me to plot the DOS using the EFermi
to subtract the energy (first column of the DOS file), and set it as the zero.
Is it?
When I used the k-points 4x4x4 (SCF) and 8x8x8 (NSCF), the HOMO and EFermi were
Dear Xiongyi,
could you share a bit more about how you compile and run the calculation?
It will be even better if you can you also share the problem (including
input case, how you built and how you run) on the QE GitLab to track the
bug properly. https://gitlab.com/QEF/q-e/-/issues
Thank you
