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<p>Hi</p>
<p><br>
</p>
<p>Some while ago we also faced some weird behaviour with W pseudo.</p>
<p>They worked for bulk systems but failed for surfaces or interfaces (with Fe).</p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt">We found one old pseudo from the original QE PP table that worked.<br>
> <a href="https://www.quantum-espresso.org/upf_files/W.pbe-nsp-van.UPF" target="_blank" rel="noopener noreferrer" id="LPlnk707070" previewremoved="true">
https://www.quantum-espresso.org/upf_files/W.pbe-nsp-van.UPF</a></span></font><br>
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<p><br>
</p>
<p>We finally decided to use NC pseudo dojo that worked fine also since we also wanted to perform SOC calculations.</p>
<p><br>
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<p>Cyrille<br>
</p>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Website: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0" id="LPNoLP">
http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
</font></div>
<div style="font-family:Tahoma; font-size:13px"><font size="2">COSMICS: <a href="https://youtu.be/7sadnJKS3X4" id="LPNoLP">
making molecular spintonics reality<b> </b>(video)</a>. <br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De :</b> users <users-bounces@lists.quantum-espresso.org> de la part de Максим Арсентьев <ars21031960@gmail.com><br>
<b>Envoyé :</b> jeudi 24 mars 2022 13:25:18<br>
<b>À :</b> Paolo Giannozzi<br>
<b>Cc :</b> Quantum ESPRESSO users Forum<br>
<b>Objet :</b> Re: [QE-users] Slow convergence</font>
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<div dir="ltr">Ok, thanks. <br>
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<br>
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<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>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
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<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>
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<div>Paolo<br>
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<br>
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<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>
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<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>
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<div>Paolo<br>
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<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>
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<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">
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<div>Best wishes,</div>
<div>Max</div>
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<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>
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<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>
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<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>
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<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>
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