<div>Did you check the electronic bands structure? Is it actually an insulator, as you are treating it?</div><br><div>hth</div><br><div><signature id="initial">Dr. Lorenzo Paulatto<br>IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>phone: +33 (0)1 442 79822 / skype: paulatz<br><a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/0?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">http://www.impmc.upmc.fr/~paulatto/</a> - <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">https://anharmonic.github.io/</a><br>23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</signature></div><div class="gmail_quote_attribution">On Feb 9 2022, at 8:50 am, Antonio Crepaldi <antonio.crepaldi.lanza@gmail.com> wrote:</div><blockquote><div><div>Dear QE developers and users,</div><div><br></div><div>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.</div><div>I'm using vdW-DFT as vdw-df2-b86r.</div><div>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:</div><div><br></div><blockquote><div> Electric Fields Calculation</div><div>      iter #   1 total cpu time :   118.9 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/2?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:  10.2</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  4.707E-01</div><div>      iter #   2 total cpu time :   150.1 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/3?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   9.8</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  1.742E+01</div><div>      iter #   3 total cpu time :   170.5 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/4?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   4.8</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  1.238E+01</div><div>      iter #   4 total cpu time :   190.2 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/5?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   4.5</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  1.133E+01</div><div>      iter #   5 total cpu time :   210.5 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/6?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   4.8</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  3.608E+00</div><div>      iter #   6 total cpu time :   227.5 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/7?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   3.3</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  4.009E+00</div><div>      iter #   7 total cpu time :   256.9 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/8?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   9.3</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  6.845E+01</div><div>      iter #   8 total cpu time :   277.9 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/9?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   5.2</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  4.813E+01</div><div>      iter #   9 total cpu time :   297.8 secs   <a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/10?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://av.it">av.it</a>.:   4.8</div><div>      thresh= 1.000E-02 alpha_mix =  0.400 |ddv_scf|^2 =  1.080E+02</div></blockquote><div><br></div><div><div>I've tried to reduce the alpha_nmix to 0.4 and 0.2 but it did not help.</div></div><div>The same calculation, with proper parameters but with pseudopotentials without semicore states does not give any problem.</div><div>You can download the input and output file, as well as the pseudopotentials at the following link</div><div><br></div><div><div><a href="https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/11?redirect=https%3A%2F%2Fwww.dropbox.com%2Fsh%2Fzw2db8q8loczz02%2FAACmax-Dby-9JqZjnm1QW_LWa%3Fdl%3D0&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="https://www.dropbox.com/sh/zw2db8q8loczz02/AACmax-Dby-9JqZjnm1QW_LWa?dl=0">https://www.dropbox.com/sh/zw2db8q8loczz02/AACmax-Dby-9JqZjnm1QW_LWa?dl=0</a></div></div><div><br></div><div>Do you have any suggestions? </div><div>Thank you very much for your kind help!</div><div>Best,</div><div><br></div><div>Antonio Crepaldi-Lanza </div><div><br></div><div><div>-- Department of Physics "Aldo Moro" University of Bari</div></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</div><div>users mailing list users@lists.quantum-espresso.org</div><div>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote><img class="mailspring-open" alt="Sent from Mailspring" width="0" height="0" style="border:0; width:0; height:0;" src="https://link.getmailspring.com/open/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">