[Pw_forum] Specific Heat

[Eyvaz Isaev]

Hi,

In addition to Nicola's reply, just have a look at QHA suite in QE 4.2.

Any questions/comments, please contact me.

Bests,
Eyvaz.

 -------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: Wilfredo Ibarra Hernandez <wibarrah at gmail.com>
To: Nicola Marzari <nicola.marzari at materials.ox.ac.uk>
Cc: PWSCF Forum <pw_forum at pwscf.org>
Sent: Wed, February 9, 2011 5:24:49 PM
Subject: Re: [Pw_forum] Specific Heat

Thanks you for your quick answer and sorry for than obvious  questions.

I'll looking better the next time before write.

Thanks again.




On 09/02/11 10:20, Nicola Marzari wrote:
> On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote:
>> Dear all pwscf users
>>
>> I'm new in QE package. I want to ask if it is possible calculate a
>> specific heat whit QE?
>>
>> I looking in the Manual and in the examples and I can't found anything
>> about this property.
>>
>
>
> Dear Wilfredo,
>
>
> if you google specific heat quantum espresso , you get everything
> you could possibly want, including QHA in the QE-Forge, and
> http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf
>
>
>             nicola
>
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari    Department of Materials    University of Oxford
> Chair of Materials Modelling  Director, Materials Modelling Laboratory
> nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM


-- 
Ibarra Hernández Wilfredo
Master student in Materials Science
Cinvestav Unidad Quéretaro
Quéretaro, México

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