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 Qu?mica Fisica Aplicada > Facultad de Ciencias > Universidad Aut?noma 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> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121128/3a3a0a79/attachment.html
