On Aug 22, 2011, at 4:36 , GAO Zhe wrote: > However, the free energy kept decreasing as a monotone decreasing > function of lattice parameter
you mean: the "vibrational free energy" alone, or "the sum of the energy and of the vibrational free energy"? the vibrational free energy should be a small correction to the total energy. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
