[QE-users] Overlapping of different atoms

[Rodolfo Tartaglia]

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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