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