[QE-users] Overlapping of different atoms

[Paolo Giannozzi]

 With your input the code generates all symmetry-equivalent atoms and
discards translationally inequivalent ones, but you have to ensure that the
two first numbers are sufficiently close to 1/3 and 2/3. With the following
data I do not get any error:

Ca 1.000000 1.000000 1.000000
Mn 0.333333333 0.666666666 0.6192
Bi 0.666666666 0.333333333 0.753710

Your positions seem to correspond to Wyckoff positions 1a, 2d, 2d,
respectively. Do they? If so, a better input is
Ca 1a
Mn 2d 0.6192
Bi 2d 0.753710
The atomic positions in the latter case are not the same of the former case
but they might correspond to the same structure

Paolo

On Wed, Dec 4, 2019 at 9:33 PM Rodolfo Tartaglia <
rodolfotartaglia.s at gmail.com> wrote:

> Dear QE users,
>
> I'm trying to do a scf calculation with the following parameters:
>
> %%%%%%%%%%%%%%%%%%
> space_group = 164,
>     A = 4.63600,
>     B = 4.63600,
>     C = 7.6350,
>     cosAB = -0.5,
>     cosAC = 0,
>     cosBC = 0,
>
> ATOMIC_POSITIONS {crystal_sg}
> Ca 1.000000 1.000000 1.000000
> Mn 0.333333 0.666667 0.6192
> Bi 0.666667 0.333333 0.753710
> %%%%%%%%%%%%%%%%%%%
>
> and I got the error:
>
> %%%%%%%%%%%%%%%%
> task #         0
>      from check_atoms : error #         1
>      atoms #   2 and #   3 overlap!
> %%%%%%%%%%%%%%%%
>
> The problem is that the atomic positions are the ones that I got from a
> Rietveld refinement and when I tried to visualize with xCrysden there
> weren't errors. Could anyone help me?
>
> Thank you for your support.
>
> Best,
>
> Rodolfo
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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
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