Problem solved on my side ...
I apology for disturbing :-).
The CSD Mercury software added to the CIF file
from some reason some symmetry generated atoms ...
It probably try to save the whole molecule (1/2
generated by mirror operation) = create incorrect
cif with duplicated atoms positions ...
So e.g. one O atoms was found in the file 2x (but
with different x,y,z so manual identification was complex)...
It error was clear from total number of symmetry
independent atoms in the CIF (correct 40 , incorrect 73) ...
I can confirm QE had correctly identified the Zn,
S, C placed on the mirror operation symmetry and it did not
generated them 4x, but correctly 2x
It tells me atom 7 and 150 overlap, 7 should be
O -0.503 0.4513 0.3517
As for 150 I don’t know, not very easy to spot in a short time.
Pietro
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