[Pw_forum] QHA and monoclinic/orthorhombic structures

[giannozz at democritos.it]

Quoting Guntram Schmidt <guntram.schmidt at chemie.uni-halle.de>:

> Is there a way to get the gibb energy of a monoclinic structure at room
> temperature, anyway?

there is a simple code, PH/fqha.f90, that calculates the vibrational
contribution to the free energy in the quasi-harmonic approximation,
given the phonon DOS. It is far from sophisticated but works for all
structures

Paolo



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