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 < [email protected]> 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. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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