Dear Yuvam, Without providing the input file (and possible output as well), nobody can help you.
Kind regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia On Sat, 2026-01-24 at 11:25 +0000, Yuvam Bhateja via users wrote: > 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? > > Thanks > Yuvam Bhateja > Department of Chemistry, Materials and Chemical Engineering "Giulio > Natta" > Politecnico Di Milano > _____________________________________________________________________ > __________ > The Quantum ESPRESSO Foundation stands in solidarity with all > civilians worldwide who are victims of terrorism, military > aggression, and indiscriminate warfare. > --------------------------------------------------------------------- > ----------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
