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

[Paolo Giannozzi]

I am not sure I understand what you mean. If you supply the structure and
atomic positions via the space group and Wyckoff positions, QE generates
the primitive (smallest) unit cell and corresponding lattice. QE does not
change the symmetry or the structure by its own will, unless there is a bug
for your specific case. If you prefer the so-called "conventional" unit
cell, you need to consider the atoms that are in the conventional unit cell
but not in the primitive one.

Paolo

On Wed, Dec 22, 2021 at 5:07 PM Michal Husak <Michal.Husak at vscht.cz> wrote:

> Hi
>
> We had entered inside QE a structure described by fractional
> coordinates (asymmetric unit cell)
> and space group (C 2/c ) ....
>  From the output we see QE had itself transformed the structure to
> another space group and unit cell
> (probably P 2/c  triclinic system) to get speed  of calculation ....
>
> Question:
> - does QE anywhere mention, this transformation was done ?
> - does it anywhere give the used transformation matrix ?
>
> We simply need to reconstruct from the QE the atom positions
> corresponding to the original CIF data ....
>
> Michal Husak
> UCT Prague
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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