[Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output

[hqtst42]

In the input file, there are the atomic coordinates for only one
molecule, and with the symmetry operation, I expect 4 equivalent
molecules per unit cell. Yet, the structure optimisation results in 2
pairs of 2 equivalent molecules per unit cell. I would like to explain
to the program not to break the symmetry.

Le 2017/04/04 à 21:45, Paolo Giannozzi a écrit :
> What do you mean by "results with multiplicity 1" and "Wyckoff multiplicity?
>
> On Tue, Apr 4, 2017 at 12:08 PM, hqtst42 <hqtst42 at netc.pl> wrote:
>> Dear everyone,
>>
>> In the enclosed input file, I set atomic coordinates of all equivalent atoms
>> with crystal_sg and the space group.
>>
>> This should give results with a multiplicity of 1, but I have instead a
>> multiplicity of 2 in the output file.
>> How can I force the program to conserve the Wyckoff multiplicity taken as an
>> input ?
>> All in QE v 6.0
>>
>> Many thanks in advance,
>>
>> Henri Colaux
>> Research associate
>> RIKEN Yokohama
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>