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 <[email protected]> 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 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121128/092592b5/attachment.html
