In data 03 giugno 2009 alle ore 09:50:01, Bipul Rakshit <bipulrr at gmail.com> ha scritto:
> 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. exactly > Using that lattice constant I have to perform the phonon calculation > which give me +ve frequencies. I think so, I've no experience on phonon calculation, but if your system has an internal stress of 10 GPa all the calculation will be a 10 GPa... regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
