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Hello,</div>
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<br>
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I was using the PAW pseudopotential from both <a class="OWAAutoLink" id="OWA996aeab5-0af0-7324-1459-34f7b647ac9d" href="https://www.pseudo-dojo.org/">
https://www.pseudo-dojo.org/</a></div>
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<br>
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I can share the output with a link since large files are not allowed on this forum (I tried sending it but rejected). </div>
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<br>
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Link: <span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);" class="entityDelimiterBefore">
</span><span style="display: inline-block;" class="_Entity _EType_OWALink _EId_OWALink_2 _EReadonly_1"><span><a data-loopstyle="linkonly" data-ogsc="" class="OWAAutoLink none" id="OWA8020a4ad-d523-6f0d-eb73-f372493f9286" rel="noopener noreferrer" href="https://polimi365-my.sharepoint.com/:u:/g/personal/10808598_polimi_it/IQAFAypYXfvARa8G_Hdxk3RDAQK3FKyz8PS_eE-9fuX4tvE">316L.relax</a></span></span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);" class="entityDelimiterAfter"></span></div>
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<br>
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Regards,</div>
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Yuvam</div>
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<b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Wednesday, February 4, 2026 7:51 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Collapse of 316L stainless steel structure </div>
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<p style="margin-top: 0px; margin-bottom: 0px;">A bad pseudopotential could explain such an extreme behavior, where did you get them? And, can you share the output of the calculation?</p>
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</p>
<div>On 04/02/2026 19:45, Yuvam Bhateja via users wrote:</div>
<blockquote>
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Dear Giuseppe,</div>
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<br>
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Thank you very much for your email. I tried your suggestion but instead of a high number of 90 Ry and 1080 Ry as wfc and rho cutoff I used 60 Ry and 480 Ry as a tradeoff while simulating Fe supercell with a few perturbed atoms. Upon relaxation they returned
to their unperturbed positions. I hope it shoes work with the alloy structure too, Do I need to use a more denser grid for a better relaxation calculation? </div>
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Thanks</div>
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Yuvam</div>
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<b>From:</b> users <a class="x_moz-txt-link-rfc2396E OWAAutoLink" id="OWA1f7ccc3a-52d7-a8c2-0bac-9a7a13195fff" href="mailto:users-bounces@lists.quantum-espresso.org">
<users-bounces@lists.quantum-espresso.org></a> on behalf of <a class="x_moz-txt-link-abbreviated OWAAutoLink" id="OWA4e3b4dc1-3641-4739-0f88-a373cc6e52f8" href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">
giuseppe.mattioli@mlib.ism.cnr.it</a> <a class="x_moz-txt-link-rfc2396E OWAAutoLink" id="OWAb2f896f2-4f62-34f4-f2cd-8fb2fae9ac59" href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">
<giuseppe.mattioli@mlib.ism.cnr.it></a><br>
<b>Sent:</b> Monday, February 2, 2026 2:57 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <a class="x_moz-txt-link-rfc2396E OWAAutoLink" id="OWAe40c3ae4-af56-8c25-4be4-0e4a33720beb" href="mailto:users@lists.quantum-espresso.org">
<users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Collapse of 316L stainless steel structure</div>
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Dear Yuvam Bhateja<br>
Your input file seems correct. I can only suppose that you are using a<br>
badly unconverged ecutwfc. In a Fe supercell you start from highly<br>
symmetric atomic positions, so that forces on ions are symmetrized too<br>
and can't break initial symmetry. When you break the symmetry inserting<br>
Cr and Ni, then forces are not symmetrized anymore and are affected by<br>
the low ecutwfc value problem. the SSSP efficiency database suggest an<br>
ecutwfc value of 90 Ry for Fe PAW of the 0.3.1 atomic database, with a<br>
tremendous ecutrho of 1080 Ry... You may try to slightly randomize the<br>
position of Fe atoms in your all-Fe supercell to see if they recover<br>
their initial positions or go astray.<br>
<br>
Gamma-only might be a too limited sampling of the 1BZ for a metal, too,<br>
but this should be a secondary problem.<br>
HTH<br>
Giuseppe<br>
<br>
Il 2026-02-02 14:07 Yuvam Bhateja via users ha scritto:<br>
> Greetings,<br>
><br>
> I am trying to simulate 316L stainless steel structure with the FCC<br>
> Fe unit cell as the base. My system has total 108 atoms and I have<br>
> replaced Fe with Ni and Cr to match the composition of 316L steel.<br>
><br>
> I have structurally optimized my Fe supercell before making the<br>
> substitution. Everything is in order, however, my 316L keep collapsing<br>
> inwards. Both relax and vc-relax is causing the same issue. It is not<br>
> retaining the cuboidal shape but becoming distorted (towards becoming<br>
> a sphere). I have tried different kinds of pseudopotentials: PBE,<br>
> PBEsol with either PAW or USPP (NCSR). All of them are working for Fe<br>
> supercell but none on the steel. I have tried to make the substitution<br>
> fairly random and homogeneous.<br>
><br>
> Can someone suggest what can I do to achieve a stable structure? I am<br>
> attaching the input file and a snapshot of the relaxed structure.<br>
><br>
> Thanks<br>
> Yuvam Bhateja<br>
> Department of Chemistry, Materials and Chemical Engineering "Giulio<br>
> Natta"<br>
> Politecnico Di Milano<br>
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<pre><div>_______________________________________________________________________________
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Quantum ESPRESSO is supported by MaX (<a data-auth="NotApplicable" class="x_moz-txt-link-abbreviated OWAAutoLink" id="OWA71a4bac4-6a17-3556-a405-7183510459ce" href="http://www.max-centre.eu">www.max-centre.eu</a>)
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</blockquote>
<div>--<br>
<small>
<div>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a data-auth="NotApplicable" class="x_moz-txt-link-freetext OWAAutoLink" id="OWA8d568d77-6e77-70c5-4bbc-8dc19f0006cd" href="http://www.impmc.upmc.fr/~paulatto/">http://www.impmc.upmc.fr/~paulatto/</a> -
<a data-auth="NotApplicable" class="x_moz-txt-link-freetext OWAAutoLink" id="OWA42549b87-9674-4e2d-53fc-75470afb0514" href="https://anharmonic.github.io/">
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23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></div>
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