[Pw_forum] Could calculate the structure of high temperature?

[Layla Martin-Samos]

Hi, with pwscf you can perform Born-Oppenheimer molecular dynamics ---> with
temperature. But if you just want eletronic structure of wurtzite and
phonons, you set the atomic positions to wurtzite, by hand, relax the atomic
positions and the cell, and you are done!

bests regards

Layla

2011/6/24 lucking-pine <songsong19840614 at gmail.com>

> Hi,
> The first principle is based on 0K. So, I want to ask if I could calculate
> sturucture of high temperature. Such as, some structure are znic-blend,but
> it will transform to wurtzite at high temperature. Could I calculate
> property of wurtzite of these materials using pwscf ?  Such as phonon
> dispersion, thermal properties.
>
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