[QE-users] QE automatically converge centered cell to primitive ?

[Husak Michal]

In the attachment is the QE input and ouptut ...

As you see I had entered structure via speace group and atomic position in fractional coordinates

in 15 = C2/c ...

And QE transformed this setup to some P triclinic  ...

This is not an issue (I understand it is done for the speed) ... The issue is QE doe snot report that this was done

nor reports what transformation matrix it had used = not trivial to reconstruct output corresponding to the input ...

If I need typically reconstruct a CIF file according  to the input, to mention and to give the forward (or back)  transformation

in QE output will be useful ... If not automatically reconstruct to the space group and coordinates corresponding to the input in QE

directly for consistency ...


Michal



... and if you DO NOT supply the structure and atomic positions via the space group and Wyckoff positions, QE generates the structure you specified, not necessarily the one you wanted or expected :-)

Paolo

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