[Pw_forum] Could calculate the structure of high temperature?

[lucking-pine]

Hi,Thank Stefano Baroni for your help so that I can do my work continuously.




2011/6/24 Stefano Baroni <baroni at sissa.it>

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

>    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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>>
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>  ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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