[QE-users] reproducing phonon dispersion of FCC aluminum

[Paolo Giannozzi]

You mean: reproduce another calculation, or experiments? How is the
"al.ph.bands.eps" graph obtained?

Anyway: I don't see anything wrong in the data, apart from
self-consistency  thresholds that are a little bit too large (setting
thr_conv=1.0e-10 in the scf input and - more importantly - tr2_ph=1.0e-14
or smaller in the phonon input,  improves the reliability of the
calculation at the price of one second CPu or so).

Paolo

On Thu, Sep 9, 2021 at 5:36 AM Jacopo Simoni via users <
users at lists.quantum-espresso.org> wrote:

> Dear QE users,
> I am trying to reproduce the phonon dispersion of FCC aluminum, and
> overall looks correct except around the K point in the FBZ. I tried
> everything to solve the issue but I am not able to get rid of it.
> I attach here the band plot, in addition I upload all the input SCF and PH
> calculations, I appreciate any suggestion.
>
> Thanks in advance,
> Jacopo Simoni, Lawrence Berkeley National Lab.
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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