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

[Paolo Giannozzi]

Structural optimization doesn't break the symmetry. The final symmetry
- the one found by the code, I mean - should be  the same as the
initial one.

On Wed, Apr 5, 2017 at 2:46 AM, hqtst42 <hqtst42 at netc.pl> wrote:
> 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
>>>
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>>
>>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222