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
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