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]<mailto:[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]<mailto:[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<http://www.max-centre.eu/>) users mailing list [email protected]<mailto:[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<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
phband.pdf
Description: phband.pdf
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