[QE-users] Problem with the order of introducing atoms

[Paolo Giannozzi]

On Sat, Sep 22, 2018 at 9:05 AM, Mohammad Alidoosti <m.alidoosti at gmail.com>
wrote:

[...]  the code can find the symmetry group in one case but no symmetry in
> the other case
>

it may happen if you have "borderline" symmetry. See here:

http://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION000600190000000000000
In your case (which admittedly is rather funny) the atomic positions are
very close to symmetric ones according to the criterion used by the code.
Unfortunately there isn't much that can be done about it. If you want the
code to find the symmetry, you need to specify atomic positions with many
significant figures. Otherwise, you may explicitly specify the symmetry
group and Wyckoff positions and the code will write the correct atomic
positions

Paolo

-- 
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
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