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

[Hari Paudyal]

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_Tarek at 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_Tarek at hotmail.com> <Hammad_Tarek at hotmail.com>
> To: Hari Paudyal via users <users at lists.quantum-espresso.org>
> <users at 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_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
>>>
>>>
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at 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 at 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 at 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 at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
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