[Thermo_pw-forum] Symmetry

[Francisco Wellery Nunes Silva]

Hi !

It worked inverting the 1/3 and the 2/3 keeping Z the same, what a funny
thing !

Best,
Wellery.

Em qua., 24 de jun. de 2020 às 18:51, Andrea Dal Corso <dalcorso at sissa.it>
escreveu:

> I would try using the same values for 2/3.
>
> Andrea
> Quoting Francisco Wellery Nunes Silva <wellery at fisica.ufc.br>:
>
> > Dear Prof. Dalcorso,
> >
> > Thanks for you swift answer, in my input file I was already writing the
> > atomic coordinates like this :
> >
> > Ga            0.6666666660        0.3333333330        0.9554400000
> > Ga            0.6666666660        0.3333333330        0.0445600000
> > S              0.3333333330        0.6666666670        0.0844001388
> > S              0.3333333330        0.6666666670        0.9155998612
> >
> > Best,
> > Wellery.
> >
> > Em qua., 24 de jun. de 2020 às 16:51, Andrea Dal Corso <
> dalcorso at sissa.it>
> > escreveu:
> >
> >> Usually this is due to symmetry correct with 6 digits.
> >> Adding more digits to the atomic coordinates
> >> this error often disappears.
> >> The problem is usually 1/3 or 2/3 written with 6 digits.
> >>
> >> Andrea
> >> Quoting Francisco Wellery Nunes Silva <wellery at fisica.ufc.br>:
> >>
> >> > Dear thermo_pw users,
> >> >
> >> > I was wondering if there is any program to ensure the geometry of a
> >> system
> >> > before carring out a calculation. I've been using FINDSYM however, in
> >> spite
> >> > the symmetry found to be ok, in the calculation thermo_pw crashes
> under
> >> the
> >> > following error :
> >> >
> >> >      from set_irr_sym_new : error #       111
> >> >      wrong representation
> >> >
> >> > Thanks in advance,
> >> > Wellery.
> >>
> >>
> >>
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> >>
> >
> >
> > --
> >
>
>
>
>
>

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