[Pw_forum] Why QE can not calculate Elastic Constatnts?
stefano de gironcoli
degironc at sissa.it
Thu Jan 7 16:29:19 CET 2016
QE can compute all those quantities.
ev.x for instance compute, among others, the Murnaghan EoS.
finite differences on stress give access to the other elastic constants.
If you don't know how to extract them with finite differences, you
should consider changing your affiliation.
On 07/01/2016 16:20, Mojtaba Mirseraji wrote:
> Dear Users
> This is a serious question for me that why QE can not calculate
> Elastic constants, Bulk modulues, Shear modulus and all quantities
> related to Murrnaghan Formula?
> Because I know that other Codes such as Wien2k can calculate them !!!!!!!!
> Have you used a simple code to calculate them?
> Mojtaba Mirseraji
> Ph.D. Candidate
> Computational Condensed Matter Physics
> Arak Univ.
> Arak, IRAN
> Pw_forum mailing list
> Pw_forum at pwscf.org
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