Dear Lorenzo Paulatto, Just one more thing to ask. Since I want to do phonon of BCT at 10 GPa, and its equilibrium lattice parameter is 4.09 Ang (at zero pressure), so I have to perform first a variable-cell-relaxation calculation setting target pressure at 10GPa, and then the calculation gives a lattice constant. Using that lattice constant I have to perform the phonon calculation which give me +ve frequencies.
Am i right? regards On Wed, Jun 3, 2009 at 1:04 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote: > In data 03 giugno 2009 alle ore 09:30:11, Bipul Rakshit > <bipulrr at gmail.com> ha scritto: > > So I want to calculate the phonon properties of LaSb at BCT structure at > > 10GPa. So can anybody tell me what I have to put in my input file to put > > a pressure of 10GPa so that I can get all +ve frequencies at BCT > structure? > > You can specify a target pressure in variable-cell relaxation (look for > the "press" keyword in the &cell namelist). You can have the > stress/pressure printed in a normal scf calculation setting tstress=.true. > in the control namelist, > > regards > > > > > regards > > > > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Bipul Rakshit PhD Student, Barkatullah University, Bhopal 462026, MP, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090603/f05c7fcc/attachment.htm
