[QE-users] SCF Convergence Nosym

[Ian Dunn]

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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