The two figures are exactly the same, only the origin of the x axis is shifted.
Paolo On Tue, Jan 4, 2022 at 10:29 AM José Xavier via users < [email protected]> wrote: > Dear Nishidate, > > Thank you for your answer. > > I don't know if I understood... Could you explain me better what should I > do, please? > > I'm sending a figure of my DOS plotted using the HOMO and the EFermi as > the zero, respectively, to make my doubt clearer. > > I learned that I should use a "large" number of k-points to converge the > system. However, I only found the first figure when I used the 10x10x10 > k-points in the NSCF calculation, and 2x2x2, 4x4x4 or 6x6x6 in the SCF. > When I increased or decreased the k-points in the NSCF, it showed me the > second figure (that is different from the reference one). > > I tried to use the smearing occupations. In this test, the EFermi in SCF > and NSCF calculations were the same (2.74 eV), except when I used 10x10x10 > k-points in the NSCF. In this case, the EFermi was 2.74 in SCF and 1.04 eV > in the NSCF (it is the same value that I found previously as the HOMO in > SCF calculation). > > My main question is: Why is this 10x10x10 a "magic number"? > > Best wishes. > I wish you a happy new year. > > José Xavier > > > > > > > > Em qua., 29 29e dez. 29e 2021 às 18:22, Kazume NISHIDATE > > <[email protected]> escreveu: > > > > > > > > > > > > > > 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 > > > > [email protected] > > [email protected] > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
