[Thermo_pw-forum] Symmetry

[Andrea Dal Corso]

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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