Dear Lijun Yi, To get free energy, I suggest you use Ase that can interface with Siesta. For more details, please read https://wiki.fysik.dtu.dk/ase/ase/calculators/siesta.html https://wiki.fysik.dtu.dk/ase/ase/thermochemistry.html#module-thermochemistry
Best regards, Quan On Thu, Feb 7, 2013 at 2:08 AM, LiJun Yi <2005yili...@gmail.com> wrote: > Dear siesta users, > > > > Can Siesta calculate the free energy of a system changes with the > temperature, and how to do such simulation? > I mean to get the free energy at different temperature. This topic should > be important for phase transition et al. > > > After search all the Siesta Manual and Mailing List, no answer can be > gotten of my above question. > > Any suggestion and talk are welcomed! > > Thanks a lot. > > > > Best regards, > > Lijun Yi >
