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

[Tarek Hammad]

-------- 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>
To: 	Hari Paudyal via users <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 
> <mailto: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 <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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>>
>>
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