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 ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: [email protected] /[email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________________ De : [email protected] [[email protected]] de la part de stefano de gironcoli [[email protected]] 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 <[email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
