<div dir="ltr">Dear Dr. Paulatto,<div><br></div><div>Thank you for your reply. Yes, the material has around 1 eV bandgap</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">highest occupied, lowest unoccupied level (ev): 2.3138 3.3309</blockquote><div><br></div><div>AC </div><div><br></div><div><span style="white-space:pre-wrap">--
Department of Physics "Aldo Moro"
University of Bari</span><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 9 feb 2022 alle ore 09:42 Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@sorbonne-universite.fr">lorenzo.paulatto@sorbonne-universite.fr</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><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><u></u>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" target="_blank">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" target="_blank">https://anharmonic.github.io/</a><br>23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<u></u></div><div>On Feb 9 2022, at 8:50 am, Antonio Crepaldi <<a href="mailto:antonio.crepaldi.lanza@gmail.com" target="_blank">antonio.crepaldi.lanza@gmail.com</a>> 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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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 (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote><img alt="Sent from Mailspring" width="0" height="0" style="border: 0px; width: 0px; height: 0px;" src="https://link.getmailspring.com/open/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">_______________________________________________<br>
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