[Thermo_pw-forum] Symmetry

[Francisco Wellery Nunes Silva]

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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Dr. Francisco Wellery Nunes Silva.
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