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

[Hari Paudyal]

Can you share your qe and wein2k plots?

Best,
Hari

On Thu, Nov 18, 2021 at 6:08 PM Tarek Hammad <Hammad_Tarek at 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_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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>
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