[QE-users] reproducing phonon dispersion of FCC aluminum

[Vahid Askarpour]

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<mailto: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<mailto: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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