<div dir="ltr">Dear QE developers and users,<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 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"> Electric Fields Calculation<br> iter # 1 total cpu time : 118.9 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 10.2<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.707E-01<br> iter # 2 total cpu time : 150.1 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 9.8<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.742E+01<br> iter # 3 total cpu time : 170.5 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 4.8<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.238E+01<br> iter # 4 total cpu time : 190.2 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 4.5<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.133E+01<br> iter # 5 total cpu time : 210.5 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 4.8<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 3.608E+00<br> iter # 6 total cpu time : 227.5 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 3.3<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.009E+00<br> iter # 7 total cpu time : 256.9 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 9.3<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 6.845E+01<br> iter # 8 total cpu time : 277.9 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 5.2<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.813E+01<br> iter # 9 total cpu time : 297.8 secs <span class="gmail-Apple-converted-space"> </span><a href="http://av.it" target="_blank">av.it</a>.: 4.8<br> thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.080E+02</blockquote><div><br></div><div>I've tried to reduce the alpha_nmix to 0.4 and 0.2 but it did not help.<br></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><a href="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><br></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><span style="white-space:pre-wrap">--
Department of Physics "Aldo Moro"
University of Bari</span><br></div></div>