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<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I am using SSSP Precision (version 1.3.0). Thank you for the details, I was using cutoff_wfc=
60 but the table says 75 Ry for O which is the highest among all the atoms in my system. I am rerunning the relax calculations. </span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I chose 60 for O checking the corresponding convergence tests for O.pbe-n-kjpaw_psl.0.3.1.UPF but
now I notice that the O pseudopotential file is O.pbe-n-kjpaw_psl.0.1.UPF (which seems not tested in the link:
<a href="https://www.materialscloud.org/discover/sssp/plot/precision/O" id="LPlnk695717">
https://www.materialscloud.org/discover/sssp/plot/precision/O</a>). Are they the same? </span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Also, SSSP precision pseudopotential files are different types across the elements.
For example, O and C are paw, Ca is ussp. I was curious about the combinations for any material as I was using BURAI previously which would notify if the types of pseudopotentials are different. </span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
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<div class="elementToProof"><span style="font-family: garamond, "times new roman", serif; font-size: 12pt; color: rgb(0, 0, 0);">Thanks,</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"></span><span style="font-family: garamond, "times new roman", serif; font-size: 12pt; color: rgb(0, 0, 0);">Chirantan
Pramanik<br>
</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Nicola Marzari via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Tuesday, January 23, 2024 10:09 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Phonon calculation does not converge</font>
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Out of curiosity, wouldn’t a low cutoff (not that one should use it) miss a ghost state (that is very localized)?
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<div>In passing, sssp pseudos are tested re not having ghosts, and have default suggested cutoffs. Just make sure you use the latest version 1.3</div>
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<div>Nicola</div>
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<div dir="ltr">Sent from a tiny keyboard... Contact info:
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<div>http://theossrv1.epfl.ch/Main/Contact</div>
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<blockquote type="cite">On 23 Jan 2024, at 09:02, Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr> wrote:<br>
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<p>The calculation is not only not converging, it is actually diverging. Changing alpha_mix and increasing nmix_ph can help, but it may also indicate something wrong with the calculation. I.e. a metal treated as semiconductor, or a ghost in the pseudopotential
(which may be likely if you use norm-conservig cutoff with an ultrasoft dataset)</p>
<p>hth<br>
</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 1/23/24 08:47, Chirantan Pramanik wrote:<br>
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<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Hello All,</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">I was running Phonon for a few systems of carbonate minerals for a long time. Recently I used
SSSP pseudopotential for PBE and faced a problem like the one pasted below. Optimization and SCF calculations are properly done. But phonon calculation is not converging. Please help. I think changing
</span><span style="letter-spacing:normal; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:16px; color:rgb(0,0,0); background-color:rgb(255,255,255); font-weight:400">alpha_mix</span><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> can
be useful, but for my stable and optimized system, it should converge easily. </span></div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
section from ph.x output:</div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> iter
# 97 total cpu time : 1799.1 secs av.it.: 84.0</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E+08</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"><br>
</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> iter # 98 total cpu time : 1822.7 secs av.it.: 92.0</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.870E+10</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"><br>
</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> iter # 99 total cpu time : 1846.5 secs av.it.: 92.0</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.585E+10</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"><br>
</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> iter # 100 total cpu time : 1869.3 secs av.it.: 88.0</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.897E+09</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"><br>
</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> End of self-consistent calculation</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"><br>
</span></div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,0)"> No convergence has been achieved</span></div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><br>
</span></div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><br>
</span></div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Please help in this regard. </span></div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><br>
</span></div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Thanks and Regards,</span></div>
<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Chirantan</span></div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="font-family:garamond,"times new roman",serif">Chirantan Pramanik<br>
Postdoctoral Researcher<br>
Dept. of Earth and Planetary Sciences<br>
Weizmann Institute of Science<br>
Rehovot, Israel</span><br>
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<br>
<fieldset class="x_moz-mime-attachment-header"></fieldset>
<pre class="x_moz-quote-pre">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="x_moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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</blockquote>
<div class="x_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="x_moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/" class="x_moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
<span>_______________________________________________</span><br>
<span>The Quantum ESPRESSO community stands by the Ukrainian</span><br>
<span>people and expresses its concerns about the devastating</span><br>
<span>effects that the Russian military offensive has on their</span><br>
<span>country and on the free and peaceful scientific, cultural,</span><br>
<span>and economic cooperation amongst peoples</span><br>
<span>_______________________________________________</span><br>
<span>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</span><br>
<span>users mailing list users@lists.quantum-espresso.org</span><br>
<span>https://lists.quantum-espresso.org/mailman/listinfo/users</span></div>
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