<div dir="ltr">Ok, thanks. <br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">чт, 24 мар. 2022 г. в 14:23, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>It seems to work (= to yield apparently sensible results) if W.pbe-spn-rrkjus_psl.0.2.3.UPF is replaced by W.pbe-spfn-rrkjus_psl.1.0.0.UPF (but not by W.pbe-spn-rrkjus_psl.1.0.0.UPF)</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 24, 2022 at 11:30 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>The convergence is not "slow", it's non-existent. There is nothing wrong in your input: self-consistency starts well. Note however what happens at iteration 6: there is an abnormally large jump in the scf error. The only reason I can think of is that one of the pseudopotentials is bad (bad = has a ghost state) . Try to change pseudopotentials, one at the time.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 21, 2022 at 9:50 PM Максим Арсентьев <<a href="mailto:ars21031960@gmail.com" target="_blank">ars21031960@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello everyone. I am trying to perform a vc-relax run using the pw.x code for tungsten niobate. I use ultrasoft pbe files from <a href="http://theossrv1.epfl.ch/Main/Pseudopotentials" target="_blank">http://theossrv1.epfl.ch/Main/Pseudopotentials</a> . The convergence is slow. Is something wrong in my input file<br clear="all"><div><br></div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Best wishes,</div><div>Max</div><div><br></div><div><br></div><div> &control<br>    prefix='NbWO',<br>    calculation = 'vc-relax',<br>    restart_mode = 'from_scratch'<br>    pseudo_dir='/home/mxm2/Documents/internal_and_full_opt/NbWO',<br>    outdir = '/home/mxm2/Documents/internal_and_full_opt/NbWO/temp',<br>    forc_conv_thr = 3.8d-4 ,<br>    nstep = 99,<br>    etot_conv_thr = 1.0d-4 ,<br> /<br> &system    <br>    ibrav=  0, nat= 122, ntyp= 3,<br>    celldm(1)=1.889726,<br>    ecutwfc = 35.0,<br>    occupations ='smearing', smearing ='gaussian',<br>    degauss=0.02,<br> /<br> &electrons<br>    conv_thr = 1e-6,<br>    mixing_beta=0.3,<br>    electron_maxstep=500<br> /<br> &ions<br> /<br>  &cell<br> /<br>ATOMIC_SPECIES<br>Nb   92.906    Nb.pbe-spn-rrkjus_psl.0.3.0.UPF<br>O    15.999     O.pbe-n-rrkjus_psl.0.1.UPF<br>W   183.84      W.pbe-spn-rrkjus_psl.0.2.3.UPF<br>ATOMIC_POSITIONS (crystal)<br>Nb  0.46384 0.37332 0.46914<br>Nb     0.53616 0.62668 0.46914<br>Nb     0.30402 0.28755 0.50016<br>Nb     0.69598 0.71245 0.50016<br>Nb     0.78727 0.194   0.99492<br>Nb     0.21272 0.806   0.99492<br>Nb     0.71678 0.94725 0.99154<br>Nb     0.28322 0.05275 0.99154<br>Nb     0.44538 0.78418 0.50708<br>Nb     0.55462 0.21582 0.50708<br>Nb     0.60646 0.87207 0.48962<br>Nb     0.39354 0.12793 0.48962<br>Nb     0.37259 0.89382 0.00976<br>Nb     0.62741 0.10618 0.00976<br>Nb     0.96384 0.87332 0.96914<br>Nb     0.03616 0.12668 0.96914<br>Nb     0.80402 0.78755 0.00016<br>Nb     0.19598 0.21245 0.00016<br>Nb     0.28728 0.694   0.49492<br>Nb     0.71273 0.306   0.49492<br>Nb     0.21678 0.44725 0.49154<br>Nb     0.78322 0.55275 0.49154<br>Nb     0.94538 0.28418 0.00708<br>Nb     0.05462 0.71582 0.00708<br>Nb     0.10646 0.37207 0.98962<br>Nb     0.89354 0.62793 0.98962<br>Nb     0.87259 0.39382 0.50976<br>Nb     0.12741 0.60618 0.50976<br>O      0.46597 0.3783  0.99454<br>O      0.53403 0.6217  0.99454<br>O      0.86959 0.03688 0.50851<br>O      0.13041 0.96312 0.50851<br>O      0.91584 0.95689 0.00346<br>O      0.08416 0.04311 0.00346<br>O      0.45097 0.58093 0.50343<br>O      0.54903 0.41907 0.50343<br>O      0.38249 0.32729 0.49949<br>O      0.61751 0.67271 0.49949<br>O      0.82643 0.11647 0.99726<br>O      0.17357 0.88353 0.99726<br>O      0.79094 0.992   0.99589<br>O      0.20906 0.008   0.99589<br>O      0.49061 0.70902 0.50312<br>O      0.50939 0.29098 0.50312<br>O      0.28502 0.27115 0.99848<br>O      0.71498 0.72885 0.99848<br>O      0.77143 0.21412 0.49854<br>O      0.22857 0.78588 0.49854<br>O      0.75631 0.86378 0.99729<br>O      0.24369 0.13622 0.99729<br>O      0.36389 0.74402 0.5024<br>O       0.63611 0.25598 0.5024<br>O       0.69451 0.93577 0.49434<br>O      0.30549 0.06423 0.49434<br>O      0.43555 0.80655 0.00484<br>O      0.56445 0.19345 0.00484<br>O      0.65356 0.79887 0.49582<br>O      0.34644 0.20113 0.49582<br>O      0.29982 0.84627 0.00333<br>O      0.70017 0.15373 0.00333<br>O      0.6236  0.89265 0.9933<br>O       0.3764  0.10735 0.9933<br>O       0.39318 0.87688 0.50597<br>O      0.60682 0.12312 0.50597<br>O      0.5611  0.96377 0.49359<br>O      0.4389  0.03623 0.49359<br>O      0.46397 0.939   0.00552<br>O      0.53603 0.061   0.00552<br>O      0.52684 0.83629 0.49854<br>O      0.47316 0.16371 0.49854<br>O      0.3369  0.9734  0.00109<br>O      0.6631  0.0266  0.00109<br>O      0.96597 0.8783  0.49454<br>O      0.03403 0.1217  0.49454<br>O      0.36959 0.53688 0.00851<br>O      0.63041 0.46312 0.00851<br>O      0.41584 0.45689 0.50345<br>O      0.58416 0.54311 0.50345<br>O      0.95097 0.08093 0.00343<br>O      0.04903 0.91907 0.00343<br>O      0.88249 0.82729 0.99949<br>O      0.11751 0.17271 0.99949<br>O      0.32643 0.61647 0.49726<br>O      0.67357 0.38353 0.49726<br>O      0.29094 0.492   0.49589<br>O      0.70906 0.508   0.49589<br>O      0.99061 0.20902 0.00312<br>O      0.00939 0.79098 0.00312<br>O      0.78502 0.77115 0.49848<br>O      0.21498 0.22885 0.49848<br>O      0.27143 0.71412 0.99854<br>O      0.72857 0.28588 0.99854<br>O      0.25631 0.36378 0.49729<br>O      0.74369 0.63622 0.49729<br>O      0.86389 0.24402 0.0024<br>O       0.13611 0.75598 0.0024<br>O       0.19451 0.43577 0.99433<br>O      0.80549 0.56423 0.99433<br>O      0.93555 0.30655 0.50484<br>O      0.06445 0.69345 0.50484<br>O      0.15356 0.29887 0.99582<br>O      0.84644 0.70113 0.99582<br>O      0.79982 0.34627 0.50333<br>O      0.20017 0.65373 0.50333<br>O      0.1236  0.39265 0.4933<br>O       0.8764  0.60735 0.4933<br>O       0.89318 0.37688 0.00597<br>O      0.10682 0.62312 0.00597<br>O      0.0611  0.46377 0.99359<br>O      0.9389  0.53623 0.99359<br>O      0.96397 0.439   0.50552<br>O      0.03603 0.561   0.50552<br>O      0.02684 0.33629 0.99854<br>O      0.97316 0.66371 0.99854<br>O      0.8369  0.4734  0.50109<br>O      0.1631  0.5266  0.50109<br>W      0.5     0       0.74844<br>W      0.87802 0.03479 0.0398<br>W       0.12198 0.96521 0.0398<br>W       0       0.5     0.24844<br>W      0.37802 0.53479 0.5398<br>W       0.62198 0.46521 0.5398<br>CELL_PARAMETERS (alat) <br>20.9817010000    0.0000000000     0.0000000000<br> 0.0175589792   20.9607926454     0.0000000000<br> 0.0000000000    0.0000000000     3.8232100000<br>K_POINTS {automatic}<br> 1 1 5 0 0 0<br></div></div></div></div></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Best wishes,</div><div>Maxim Arsent'ev, Ph.D. (Chemistry)</div><div>Laboratory of research of nanostructures</div><div>Institute of Silicate Chemistry of RAS</div></div></div></div></div>