1) Calculate C11, C12, and C44 for different volumes 2) Calculate numerically their volume derivatives 3) Use the chain rule to express the pressure derivatives in terms of the volume derivatives hope this helps - Stefano B
On Jun 22, 2010, at 11:39 AM, Bipul Rakshit wrote: > Dear PWSCF user, > I want to calculate the pressure derivative of elastic constant for some of > my cubic materials (ScP, ScN in NaCl phase). Please anybody tell me the > procedure or refer any paper, where i get the method of calculating the > pressure derivative of elastic constants (C11, C12, C44) > > > regards > > -- > Bipul Rakshit > Research Fellow, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > _______________________________________________ > 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 Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100622/a3630245/attachment.htm
