[QE-users] Overlapping of different atoms

[Arles V. Gil Rebaza]

Dear Rodolfo, effectively atoms 2 and 3 have the same x and y positions. In
crystal_sg units, atomic positions are from 0 to 1 (by periodicity). For
example:  0.33333333 = 1 - 0.3333333 = 0.66666666
So, (x,y) atomic position of the Mn and Bi are the same.

Best

Arles V. Gil Rebaza
Instituto de Física La Plata - IFLP
La Plata - Argentina.

El mié., 4 dic. 2019 a las 17:33, Rodolfo Tartaglia (<
rodolfotartaglia.s at gmail.com>) escribió:

> 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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-- 
Arles V.
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