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<br>
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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);">Hello Lorenzo Paulatto and Nicola Marzari,</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);">I performed relax and scf both with the prescribed cutoff as discussed in the previous
mail and now I am running phonon. I am trying to increase the '</span><span style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 153); font-weight: 700;">nmix_ph</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">'
to 16 as I have more memory available in the server, but the error says, '</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);">Error
in routine phq_readin (1): Wrong nmix_ph'</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">. I checked online where '<a href="https://lists.quantum-espresso.org/pipermail/users/2015-October/033664.html" id="LPlnk514399" class="OWAAutoLink">https://lists.quantum-espresso.org/pipermail/users/2015-October/033664.html</a>'
Prof. Paolo Giannozzi said to keep it below 5, but in 2015. So what is going on? Please help, I never included
</span><span style="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);">nmix_ph</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> before,
but using more memory and speeding up the phonon calculation will help me a lot. </span></div>
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</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);">Regards,</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);">Chirantan</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 Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Tuesday, January 23, 2024 10:02 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Phonon calculation does not converge</font>
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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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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>
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<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>
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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>
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<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>
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</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>
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</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>
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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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<pre class="x_moz-quote-pre">_______________________________________________
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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>
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