Did you check the electronic bands structure? Is it actually an insulator, as you are treating it?
hth Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/0?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 On Feb 9 2022, at 8:50 am, Antonio Crepaldi <antonio.crepaldi.la...@gmail.com> wrote: > Dear QE developers and users, > > I'm currently trying to compute the phonon dispersion of a MoTe2 bilayer with > QE 6.8. I'm using the stringent accuracy, FR pseudopotentials from > PseudoDojo, which contain semicore states for Te as well. > I'm using vdW-DFT as vdw-df2-b86r. > I've carefully optimized the cell and the atomic position, however the scf in > the phonon calculation does not converge. In fact, it seems to diverge > straight away: > > > Electric Fields Calculation > > iter # 1 total cpu time : 118.9 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/2?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 10.2 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.707E-01 > > iter # 2 total cpu time : 150.1 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/3?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 9.8 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.742E+01 > > iter # 3 total cpu time : 170.5 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/4?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 4.8 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.238E+01 > > iter # 4 total cpu time : 190.2 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/5?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 4.5 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.133E+01 > > iter # 5 total cpu time : 210.5 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/6?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 4.8 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 3.608E+00 > > iter # 6 total cpu time : 227.5 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/7?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 3.3 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.009E+00 > > iter # 7 total cpu time : 256.9 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/8?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 9.3 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 6.845E+01 > > iter # 8 total cpu time : 277.9 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/9?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 5.2 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.813E+01 > > iter # 9 total cpu time : 297.8 secs av.it > > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/10?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: > > 4.8 > > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.080E+02 > > > I've tried to reduce the alpha_nmix to 0.4 and 0.2 but it did not help. > The same calculation, with proper parameters but with pseudopotentials > without semicore states does not give any problem. > You can download the input and output file, as well as the pseudopotentials > at the following link > > https://www.dropbox.com/sh/zw2db8q8loczz02/AACmax-Dby-9JqZjnm1QW_LWa?dl=0 > (https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/11?redirect=https%3A%2F%2Fwww.dropbox.com%2Fsh%2Fzw2db8q8loczz02%2FAACmax-Dby-9JqZjnm1QW_LWa%3Fdl%3D0&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > > Do you have any suggestions? > Thank you very much for your kind help! > Best, > > Antonio Crepaldi-Lanza > > -- Department of Physics "Aldo Moro" University of Bari > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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