[Thermo_pw-forum] Symmetry

[Andrea Dal Corso]

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.