[QE-users] Collapse of 316L stainless steel structure

[Yuvam Bhateja]

Greetings,

I am trying to simulate 316L stainless steel structure with the FCC Fe unit cell as the base. My system has total 108 atoms and I have replaced Fe with Ni and Cr to match the composition of 316L steel.

I have structurally optimized my Fe supercell before making the substitution. Everything is in order, however, my 316L keep collapsing inwards. Both relax and vc-relax is causing the same issue. It is not retaining the cuboidal shape but becoming distorted (towards becoming a sphere). I have tried different kinds of pseudopotentials: PBE, PBEsol with either PAW or USPP. All of them are working for Fe supercell but none on the steel. I have tried to make the substitution fairly random and homogeneous.

Can someone suggest what can I do to achieve a stable structure? I am attaching the input file of the relax simulation.

Thanks
Yuvam Bhateja
Department of Chemistry, Materials and Chemical Engineering "Giulio Natta"
Politecnico Di Milano

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20260129/876d7736/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 316L.relax.in
Type: application/octet-stream
Size: 5172 bytes
Desc: 316L.relax.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20260129/876d7736/attachment.obj>