-------- 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_ta...@hotmail.com>
To: Hari Paudyal via users <users@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_ta...@hotmail.com
<mailto: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 <mailto: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
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu
<http://www.max-centre.eu>)
users mailing list users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
<https://lists.quantum-espresso.org/mailman/listinfo/users>
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing listus...@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.org
https://lists.quantum-espresso.org/mailman/listinfo/users
