[QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

[Michal Husak]

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 (husakm at vscht.cz) 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