[Pw_forum] pressure derivative of elastic constant

Stefano Baroni baroni at sissa.it
Tue Jun 22 13:02:31 CEST 2010

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
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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