using the quasi-harmonic approximation, or constant-pressure ab-initio molecular dynamics (*) - SB
(*) if you want a more articulated answer, may I expect a more articulated and well-thought question? On Aug 23, 2011, at 1:46 PM, bhabya sahoo wrote: > how can one calculate bulk modulus and elastic constants with tempertaure > by quantum espresso code > > > > > > > > b d sahoo reserch scholar > > barc mumbai > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110823/ed106c26/attachment.htm
