[QE-users] [External Email] absence of DOS above Fermi level

[Tarek Hammad]

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_Tarek at hotmail.com 
> <mailto:Hammad_Tarek at 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
>
>
>
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