[Thermo_pw-forum] thermo_pw

[Suza W]

Hi Andrea,

Thank you for your kind reply.

>  Presently no. There is no way neither to impose a finite pressure nor
>  to do the calculation with a finite stress.

Is this true also for Example 13 ?

I mean, one can not even compute Elastic constants for a compressed
structure ?

Suza.


On Sat, Feb 7, 2015 at 1:32 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

>
> Presently no. There is no way neither to impose a finite pressure nor to
> do the calculation with a finite stress.
>
> Andrea
>
>
>
> Quoting Suza W <suza.rri at gmail.com>:
>
>  Hi Andrea,
>>
>> Thank you very much for your kind reply.
>> I see that Example 9, can compute  average Gruneisen
>> parameters for an equilibrium geometry. Using thermo_pw code,
>> is it possible to compute the same for a structure expanded (under
>> stressed) uniformly
>> (tri-axially keeping the same cubic symmetry) or biaxially ?
>>
>> Suza
>>
>
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