Hi Tarak, At least I see some similarity in the spin-down DOS between these two plots. Are these two calculations done at the same level? For e.g. smearing?
You can try one more calculation using "occupations = 'tetrahedra'" (in your nscf calculation), so that you do not have to define the smearing. Best, Hari Paudyal SUNY, Binghamton University On Mon, Dec 13, 2021 at 2:27 AM Tarek Hammad <hammad_ta...@hotmail.com> wrote: > > > > -------- Forwarded Message -------- > Subject: Re: [QE-users] [External Email] absence of DOS above Fermi level > Date: Fri, 19 Nov 2021 19:16:05 +0200 > From: Tarek Hammad <hammad_ta...@hotmail.com> <hammad_ta...@hotmail.com> > To: Hari Paudyal via users <users@lists.quantum-espresso.org> > <users@lists.quantum-espresso.org> > > Dear Hari > > Thanks a lot for your help. > > I attached the two plots of DOS. The dos_win.png was for wien2k while the > second file was for QE. > > Kind regards > > Tarek Hammad. > On ١٩/١١/٢٠٢١ ٤:٢٨ م, Hari Paudyal via users wrote: > > Can you share your qe and wein2k plots? > > Best, > Hari > > On Thu, Nov 18, 2021 at 6:08 PM Tarek Hammad <hammad_ta...@hotmail.com> > wrote: > >> Dear Hari Paudyal >> >> Thanks a lot for your kind reply. >> >> However, I have ran the same calculations using wien2k code. The results >> were in consistent with the published data!!!! >> >> So, I have decided to run the required calculations to obtain DOS for >> simple metal as Ni . I also found that for wien2k the results was very >> close to experimental work published everywhere which was so far from >> quantum espresso results. >> >> Most important problem was the fermi energy value that makes this >> discrepancy between DOS plots in wien2k and quantum espresso!!!. >> >> Please, I need explanation for this discrepancy to remove my miss >> understanding. >> >> Kind regards >> >> Dr. Tarek Hammad. >> On ١/١١/٢٠٢١ ١٠:١٣ م, Hari Paudyal via users wrote: >> >> Dear Dr. Tarek Hammad, >> >> Is "nbnd = 278" enough to describe the bands above the Fermi level? >> Also, maybe, "emax=15" has constrained your calculation, not sure. >> >> Best, >> Hari Paudyal >> >> >> >> >> On Mon, Nov 1, 2021 at 2:12 PM Tarek Hammad <hammad_ta...@hotmail.com> >> wrote: >> >>> Dear QE team and users >>> >>> I ran qe to get the DOS for spin polarized case after writing the >>> required scf, nscf, and DOS files. >>> >>> However, DOS plot looks strange such that the spin-up density of states >>> above EF were almost absent!!!!!!! >>> >>> I attached with this message the following files: >>> >>> scf, nscf, and dos files besides the dos_plot. >>> >>> Thanks a lot in advance for your help. >>> >>> Dr. Tarek Hammad >>> >>> >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list >> users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list > users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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