[Pw_forum] can pwscf compute elastic constant?

[Stefano Baroni]

calculate the stress corresponding to different strain states and interpolate in-between. beware that, if you have internal degrees of freedom (which is usally the case) you have to minimize the energy with respect to internal coordinates, corresponding to each strain state. SB


On Jul 6, 2011, at 8:17 PM, bamidele ibrahim wrote:

> Dear Sanjeev,
>   I understand the theoretical aspect of this concept, but i don't know how to do the calculation with pwscf. This is the reason why i repeated the question on the forum if anybody can give me the description of how the input file will look like. And if you cab help with the description, i will appreciate it.
> 
> Thanks,
> Ibrahim
> 
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
> 
> --- On Tue, 7/5/11, Sanjeev Gupta <physics.skgupta at gmail.com> wrote:
> 
> From: Sanjeev Gupta <physics.skgupta at gmail.com>
> Subject: Re: [Pw_forum] can pwscf compute elastic constant?
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Tuesday, July 5, 2011, 12:07 AM
> 
> i do not understand, why u asked same question, while your answer was given in old post.
> Please see and dont make separate.
> 
> Best 
> Sanjeev
> 
> 
> 
> On Tue, Jul 5, 2011 at 11:17 AM, bamidele ibrahim <bamideleibrahim at yahoo.com> wrote:
> Dear All,
>   I want to know if the pwscf code can compute the elastic constant. If this is possible, can anybody with an idea give a description of how the input file for the calculation would look like. I will be delighted to read some lines from the forum.
> 
> Ciao 
> 
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
> 
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> 
> 
> 
> -- 
> Dr. Sanjeev Kumar Gupta
> Post Doctoral Fellow,
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, 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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