[Pw_forum] Can not find minimum free energy by QHA

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222