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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