[Pw_forum] Could calculate the structure of high temperature?

[Stefano Baroni]

of course, you can also calculate phonons and study thermal properties in the quasi-harmonic approximation SB

On Jun 24, 2011, at 8:17 AM, Layla Martin-Samos wrote:

> 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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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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