Hi,
Thank you for your response. So, if I use the CIF files cell
structure (@298 K), and run the QE without optimizing the atoms
position/Unit cell, the output of QE will be at that temperature (@298K),
right?. However, if I optimize the cell structure/atom position using
vc-relax.in/relax.in, the
Data obtained by vc-relax corresponds to 0 K.
Data obtained by relax with RT cell parameters fixed corresponds
to not relaxed QM minimum with undefined temperature.
To describe correctly structure at given temperature you must use quantum
dynamic calculations ...
Michal Husak
UCT Prague
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