[QE-developers] Fwd: q-e | epsilon.x JDOS calculation (#22)

[Paolo Giannozzi]

Does anybody know the JDOS calculation in epsilon.x?

Paolo
---------- Forwarded message ----------
From: Marko Kuveždić <gitlab at mg.gitlab.com>
Date: Mon, Feb 26, 2018 at 6:11 PM
Subject: q-e | epsilon.x JDOS calculation (#22)
To: p.giannozzi at gmail.com


"JDOS" calculation in epsilon.x (PP) outputs unusual results for graphene.
I would expect peaks at 4eV and 14eV, but the result show a wide 13eV and
25eV if "nscf" run was performed with nbnd=8, while nbnd=16 shows an even
wider peak at 15eV and 26eV. Number of band should not effect the position
of peaks?! Example in the attachment.

"nscf" was calculated with 60x60x1 kpoints. Different occupations
tetrahedra, Gaussian and mp smearing (degauss=1e-3) give the same results.
I tired both entering the kpoints manualy and automatic with nosym and
noinv = .TRUE. Both Gauss and Lorentz smearing (in epsilon.x) give the same
results (intrasmear=0.1eV).

On the other hand for the same "nscf" calculations "eps" gives expected
results for epsr and epsi. Epsi shows peaks at 4eV and 14eV in-plane and
11.3eV and 14.5eV out-of-plane.

I checked the epsilon.x source code and I could not find a reason JDOS
would be so different.

[image: JDOS]
<https://gitlab.com/QEF/q-e/uploads/ba0e4eada01f995d7d475d96dea6bd95/JDOS.png>

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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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