[Pw_forum] Putting a strain on a BCC

[Ben Palmer]

Dear Eduardo,

Thank you for the link.  I will download it and take a look now :)  
Thank you again.

All the best,

Ben
> Dear Ben,
> If you want to do many calculations with different values and shapes 
> of the strain tensor, the following shell script may be helpful. This 
> is for hexagonal crystals, you can adapt it for  BCC or for any 
> crystal structure.
>
> http://www.gnm.cl/wiki/index.php/Ejemplos/Script4
>
> ---------- Mensaje reenviado ----------
> From: Ben Palmer <benpalmer1983 at gmail.com 
> <mailto:benpalmer1983 at gmail.com>>
> To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> Cc:
> Date: Tue, 27 Nov 2012 17:31:49 +0000
> Subject: [Pw_forum] Putting a strain on a BCC
> Hi everyone,
>
> I have a BCC and I'd like to put a strain on it, but I want a 
> different strain in each direction.  Can I specify for example 
> celldm(1)=1.02 celldm(2)=1 celldm(3)=1, or must all three lengths be 
> equal?  Would I need to use another ibrav?  Sorry if there is a simple 
> answer to this.
>
> Thanks
>
> Ben Palmer
> PhD Student @ University of Birmingham
>
>
> -- 
>
>
> Eduardo Menendez Proupin
> Departamento de Química Fisica Aplicada
> Facultad de Ciencias
> Universidad Autónoma de Madrid
> 28049 Madrid, Spain
> Phone: +34 91 497 6706
>
> On leave from: Departamento de Fisica, Facultad de 
> Ciencias, Universidad de Chile URL: 
> http://fisica.ciencias.uchile.cl/~emenendez 
> <http://fisica.ciencias.uchile.cl/%7Eemenendez>
>
>
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