[Pw_forum] How to calculate elastic constants?

[BARRETEAU Cyrille]

There is a rather detailed paper by Mehl et al where you should find plenty of technical details on how to compute elastic constants...
http://www.researchgate.net/publication/2644557_First_Principles_Calculations_of_Elastic_Properties_of_Metals


good luck.

Cyrille
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Cyrille Barreteau
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________________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de stefano de gironcoli [degironc at sissa.it]
Envoyé : mardi 7 juillet 2015 16:56
À : PWSCF Forum
Objet : Re: [Pw_forum] How to calculate elastic constants?

I would use the strain-stress relationship to extract the elastic
constants from distorted
crystals. pay attention to properly include relaxation of internal
degrees of freedom
stefano


On 07/07/2015 15:42, Mojtaba Mirseraji wrote:
> Dear ESPRESSO users and developers
>
> I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 ...) !
> Do you have any good paper that explain them step by step and easily?
>
> Regards
>
> Mojtaba Mirseraji
> Ph.D. Candidate
> Physics Department
> Arak Univ.
> I.R.IRAN
>
> On 6/23/15, Mojtaba Mirseraji <quantum.pwscf at gmail.com> wrote:
>> Dear ESPRESSO users and developers
>>
>> I want to know how to calculate elastic constants (C33, C12, C13,C44,C66
>> ...) !
>> Do you have any good paper that explain them step by step and easily?
>>
>> Regards
>>
>> Mojtaba Mirseraji
>> Ph.D. Candidate
>> Physics Department
>> Arak Univ.
>> I.R.IRAN
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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