[Pw_forum] Putting a strain on a BCC

[Eduardo Ariel Menendez Proupin]

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>
To: 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
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