<div dir="ltr">Dear Stephen,<div><br></div><div> Not that this will necessarily affect your convergence issues, but note that it appears you may have mistakenly written ecutwfc twice, and that your ecutrho will be defaulting to only 200Ry as opposed to what appears to be the intended 500. Just letting you know in case you've got a system converged for 50/500 cutoffs, not sure if it will help the current issue in your system.</div><div><br></div><div>Kind Regards, </div><div>Robert Stanton<br></div><div>Clarkson University</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 16, 2020 at 8:39 AM Mona Asadinamin <<a href="mailto:Mona.a@uga.edu">Mona.a@uga.edu</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 style="font-family:"Times New Roman",Times,serif;font-size:12pt;color:rgb(0,0,0)">
Dear Stephen;</div>
<div style="font-family:"Times New Roman",Times,serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:"Times New Roman",Times,serif;font-size:12pt;color:rgb(0,0,0)">
You might want to try a smaller mixing_beta. The default is 0.7. </div>
<div>
<div style="font-family:"Times New Roman",Times,serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div id="gmail-m_-2433607254344367870Signature">
<div>
<div id="gmail-m_-2433607254344367870divtagdefaultwrapper" dir="ltr"><br>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt">
<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<br>
</p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<span style="color:rgb(0,0,0)">--------------------------------------</span><br>
</p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<span style="color:rgb(0,0,0);font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif;color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif;color:rgb(149,79,114)" target="_blank">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu" target="_blank"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span></p>
<p class="MsoNormal" style="color:rgb(0,0,0);font-family:Calibri,sans-serif;font-size:medium;margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif"> </span></p>
<p style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif;font-size:12pt;margin-top:0px;margin-bottom:0px">
</p>
</div>
</div>
</div>
</div>
<div id="gmail-m_-2433607254344367870appendonsend"></div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-2433607254344367870divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Stephen Zhang <<a href="mailto:lolzen@berkeley.edu" target="_blank">lolzen@berkeley.edu</a>><br>
<b>Sent:</b> Thursday, July 16, 2020 4:01 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] Non-converging vc-relaxation calculation</font>
<div> </div>
</div>
<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
<br>
<div>
<div dir="ltr">
<div>Hi everyone,</div>
<div><br>
</div>
<div>I've encountered the issue of my vc-relax calculation not converging. Here is my input,
<br>
</div>
<div>############################################################<br>
</div>
<div>&control<br>
calculation = 'vc-relax'<br>
prefix = 'CoSnS'<br>
outdir = './outdir'<br>
pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos'<br>
etot_conv_thr = 1e-6<br>
forc_conv_thr = 1e-5<br>
/<br>
&system<br>
ibrav=5, celldm(1) =10.16896836537393, celldm(4) = 0.4980629252775897,<br>
nat=7, ntyp=7,<br>
ecutwfc=50,<br>
ecutwfc=500,<br>
occupations='smearing',smearing='gaussian',degauss=0.1,<br>
nspin=2,<br>
starting_magnetization(1) = 0.24,<br>
starting_magnetization(2) = 0.25,<br>
starting_magnetization(3) = 0.3,<br>
starting_magnetization(4) = 0.02,<br>
starting_magnetization(5) = 0.04,<br>
starting_magnetization(6) = 0.09,<br>
starting_magnetization(7) = 0.01,<br>
/<br>
&electrons<br>
conv_thr=1e-9<br>
/<br>
&ions<br>
/<br>
&cell<br>
cell_dofree='ibrav'<br>
/<br>
ATOMIC_SPECIES<br>
Co1 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Co2 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Co3 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Sn4 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Sn5 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
S6 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>
S7 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {crystal_b}<br>
Co1 0.5000 0.0000 0.0000<br>
Co2 0.0000 0.5000 0.0000<br>
Co3 0.0000 0.0000 0.5000<br>
Sn4 0.5000 0.5000 0.5000<br>
Sn5 0.0000 0.0000 0.0000<br>
S6 0.7195 0.7195 0.7195<br>
S7 0.2805 0.2805 0.2805<br>
K_POINTS (automatic)<br>
3 3 3 0 0 0</div>
<div>#####################################################################3<br>
</div>
<div>A recurring problem I've seen is that the scf accuracy will decrease to a certain point and then jump up again. According to the
<a href="https://www.quantum-espresso.org/Doc/pw_user_guide.pdf" target="_blank">pw_user_guide</a> this is due to the fact that I am using few k-points and have a metallic material. The guide recommends the following:</div>
<div><br>
</div>
<div><span style="font-size:19.9253px;font-family:sans-serif">Usually one can solve the problem by adding a few empty bands and a small</span><span style="font-size:19.9253px;font-family:sans-serif"> broadening</span></div>
<div><span style="font-size:19.9253px;font-family:sans-serif"><br>
</span></div>
<div><span style="font-size:19.9253px;font-family:sans-serif">However, I'm not sure on how to do either. Do i just increase the nbnd number and increase the degauss value?</span></div>
<div><span style="font-size:19.9253px;font-family:sans-serif"><br>
</span></div>
<div><span style="font-size:19.9253px;font-family:sans-serif">Thank you,</span></div>
<div><span style="font-size:19.9253px;font-family:sans-serif">Stephen<br>
</span></div>
<div><br>
-- <br>
<div dir="ltr">
<div dir="ltr"><i>University of California, Berkeley</i>
<div><i>Department of Letter and Sciences</i></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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>