[Thermo_pw-forum] Symmetry

[Andrea Dal Corso]

Please try the same relaxation with pw.x. If it differs
from the one of thermo_pw I can look into it, but if
it is the same, this means that your system breaks the
symmetry. If you impose it the system does not converge.

Andrea
Quoting Francisco Wellery Nunes Silva <wellery at fisica.ufc.br>:

> Dear Thermo_pw Users,
>
> I figured out that when I'm dealing with crystals with D3d or D3h the
> atomic position relaxation does not converge. It is like the system is
> always trapped in a local minima. However, when the symmetry is ignored the
> positions converge so easily. It just happened for the two groups until
> now. Has someone seen something like that ? Would share any clue to
> overcome this ?
>
> Best wishes,
> Wellery.