[QE-users] SCF Convergence Nosym

[Giovanni Cantele]

I think it is difficult to provide a sharp answer. Could you please provide
the working and the failing inputs to try to check what's going on?
Giovanni

PS being a convergence issue, the pseudopotentials you use (if not
downloadable from the QE web site) would be also desirable.
-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno lun 5 mag 2025 alle ore 23:26 Ian Dunn via users <
users at lists.quantum-espresso.org> ha scritto:

> Hi all,
>
>
>
> I’ve been able to run an SCF calculation on an 8 atom unit cell
> successfully. The unit cell is highly symmetric with an NaCl-like geometry.
> However, when I displace one of the atoms by a small amount (~0.01
> Angstroms) the calculation no longer converges. I also find that if I set
> nosym=.true. with the default perfectly symmetric coordinates the
> calculation also fails to converge. Finally, if I increase ecutwfc the SCF
> converges a bit better but not all the way to 1e-6. Any ideas on how
> breaking/removing symmetry can cause SCF to not converge?
>
>
>
> Best regards,
>
> Ian Dunn (he/him)
>
> ASML Wilton MDEV Analysis Architect
>
>
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