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<p>A bad pseudopotential could explain such an extreme behavior,
where did you get them? And, can you share the output of the
calculation?</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 04/02/2026 19:45, Yuvam Bhateja via
users wrote:<br>
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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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<br>
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Thanks</div>
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Yuvam</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
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
<a class="moz-txt-link-abbreviated" href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</a>
<a class="moz-txt-link-rfc2396E" 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="moz-txt-link-rfc2396E" 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</font>
<div> </div>
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<div class="BodyFragment"><font size="2"><span
style="font-size:11pt;">
<div class="PlainText"><br>
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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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
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