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<p>Are you sure that the atoms positions are correct? Very close
atoms can cause convergence problems. I would check with xcrysden,
or the online-tool seekpath, or with dist.x</p>
<p><br>
</p>
<p>cheers<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 18/07/2022 15:45, Connor Wilson
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:YT2PR01MB5744A7B6258678849963061DC18C9@YT2PR01MB5744.CANPRD01.PROD.OUTLOOK.COM">
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
Hi everyone,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
I am trying to obtain a converged SCF calculation (using Quantum
ESPRESSO, version 7.0) for the medium-entropy oxide (CoCuMgZn)<sub>0.25</sub> O.
This material crystalizes in the rocksalt structure. I am using
a 64-atom supercell. I have attached my input file at the end of
this message. </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
My problem is: after 50 iterations, my calculations show no
trend towards convergence (ie. the 'estimated scf accuracies' in
the pw.x output file stabilize around 0.5 Ry). I have made the
following adjustments in an effort to achieve better
convergence:</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
<ul>
<li><span>using degauss values of 0.001, 0.01, 0.02</span></li>
<li><span>using a 6 x 6 x 6 K-mesh</span></li>
<li><span>using mixing_beta of 0.05, 0.1, 0.2</span></li>
<li><span>using ecutwfc of 60, 70, 100 (each with 10x ecutrho)</span></li>
<li><span>using PBEsol, PBE pseudopotentials</span></li>
</ul>
<div>My question is: do you think it is possible to achieve a
converged SCF calculation using QE? If it is, what might an
appropriate value of conv_thr be, and could you suggest other
changes to my input file I could try?</div>
<div><br>
</div>
<div>Thank you for your time,</div>
<div><br>
</div>
<div><br>
</div>
<div>Connor Wilson</div>
<div>Brock University</div>
<div>Department of Mathematics and Science</div>
<div>1812 Sir Issac Brock Way, St. Catharines, ON, CAN, L2S 3A1</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>######################## pw.x input
###########################</div>
<div><br>
</div>
<div>&CONTROL
<div> calculation = 'scf',</div>
<div> prefix = 'MEO',</div>
<div> tstress = .true.,</div>
<div> tprnfor = .true.,</div>
<div> restart_mode = 'from_scratch',</div>
<div> outdir =
'/home/cw279/projects/def-crandles/cw279/MEO/222c/alat'</div>
<div> pseudo_dir = '/home/cw279/pseudo',</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> ibrav = 1,</div>
<div> celldm(1) = 15.1,</div>
<div> nat = 64,</div>
<div> ntyp = 5,</div>
<div> ecutwfc = 100,</div>
<div> ecutrho = 1000,</div>
<div> occupations = 'smearing',</div>
<div> smearing = 'mv',</div>
<div> degauss = 0.01,</div>
<div>/</div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 50,</div>
<div> mixing_beta = 0.1,</div>
<div> conv_thr = 1.0d-6,</div>
<div> mixing_mode = 'local-TF',</div>
<div> mixing_ndim = 10,</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div> Mg 24.305 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF</div>
<div> O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div> Zn 65.380 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF</div>
<div> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div> Co 58.9332 Co.pbe-spn-kjpaw_psl.0.3.1.UPF</div>
<div><br>
</div>
<div>K_POINTS {automatic}</div>
<div> 4 4 4 0 0 0</div>
<br>
</div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div>........</div>
<div><br>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
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