Dear C. Conesa
I was afraid I am faced exactly with the same
problem you mentioned in your contribution ...
But had identified 2 problems on my side instead :
1) I forget to use uniqueb = .true. => incorrect
identification of special positions
2) after correcting mistake 1) I had used
incorrect CIF with multiple inclusion of the same
atoms (CSD Mercury Bug/Future
related to molecules completed by symmetry operations).
If you can E-mail me directly ([email protected]) your
CIF file, + QE inoput file with potentials in /potential sub directory
I can try to analyze your problem ( I am primary
a crystallographer teaching symmetry operations e.t.c.) ...
Michal
nguage: es-ES
Dear all,
Last 11th of september I sent a similar
question, but the answer, provided by Paolo
Giannozzi, did not clarify much. I can say that
in that occasion I was using qe-6.5. Should I use qe -6.6?
Regards,
José C. Conesa
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