[Pw_forum] phonon free energy
Stefano de Gironcoli
degironc at sissa.it
Sun May 29 13:46:26 CEST 2011
because QHA cannot be defined for unstable structures.
On 05/29/2011 01:27 PM, bhabya sahoo wrote:
> i am using quantum espresso 4.3 version
> QHA is part of this software
> why the phonon free energy is not coming for unstable phases (negative
> frequency in phonon spectrum )but it comes when there will be all positive
> for which i canot compare the gibbs free energy of two phases
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> Pw_forum at pwscf.org
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