On Thu, Dec 30, 2021 at 5:22 AM Kazume NISHIDATE <[email protected]> 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 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.
To be precise, it is very difficult or almost impossible for the selected k-points to coincide the valence band maximum (VBM) and conduction band minimum (CBM) exactly. Therefore, the guiding principle on energy band and dos plotting is generally taking the enough dense k-points grid, which increases the probability that the used k-point grid coincides with or approximates the VBM and CBM. HZ _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
