[Pw_forum] Putting a strain on a BCC
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 <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 + > 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
[Pw_forum] Putting a strain on a BCC
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 <benpalmer1...@gmail.com> To: pw_forum at pwscf.org Cc: Date: Tue, 27 Nov 2012 17:31:49 + 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
[Pw_forum] Putting a strain on a BCC
Hi Paolo, From the documentation, it looks as though I could use ibrav=11 orthorhombic body centered, so I can shirnk/expand each axis independently. All the best, Ben Palmer > On Tue, 2012-11-27 at 17:31 +, Ben Palmer wrote: > >> Sorry if there is a simple answer to this. > not sure it is "a simple answer", but the file PW/Doc/INPUT_PW.* > contains a detailed description of the many ways to pass as > input the desired crystal structure > > P.
[Pw_forum] Putting a strain on a BCC
On Tue, 2012-11-27 at 17:31 +, Ben Palmer wrote: > Sorry if there is a simple answer to this. not sure it is "a simple answer", but the file PW/Doc/INPUT_PW.* contains a detailed description of the many ways to pass as input the desired crystal structure P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121127/5c4e64a2/attachment.html
