[Thermo_pw-forum] Symmetry

[Francisco Wellery Nunes Silva]

Dear professor Dal Corso,

Thanks for your swift answer, I already tried it, running the same input
with pw.x and again the result is the same, so I think the systems are
breaking the symmetry. In this case the entire calculation using thermo_pw
has to be made without imposing symmetry ?

Best,
Wellery.

Em dom., 30 de ago. de 2020 às 17:21, Andrea Dal Corso <dalcorso at sissa.it>
escreveu:

> 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.
>
>
>
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