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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