[QE-users] reproducing phonon dispersion of FCC aluminum

[Jacopo Simoni]

Yes, I found the problem. I was trying to reproduce results in the
literature where they jump along the k path from X to (110) that are
equivalent points, while I was doing that continuously. Thanks for the help.
Jacopo Simoni

On Thu, 9 Sept 2021 at 09:47, Vahid Askarpour <vh261281 at dal.ca> wrote:

> If you refer to the sharp change in slope around K, you need to make a
> jump from K to U. These two points are equivalent. Attached please see one
> that I did a while back.
>
> Cheers,
> Vahid
>
> Vahid Askarpour
> Department of physics and atmospheric science
> Dalhousie University
> Halifax, NS
> CANADA
>
>
>
> On Sep 9, 2021, at 1:24 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> 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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