because QHA cannot be defined for unstable structures. stefano On 05/29/2011 01:27 PM, bhabya sahoo wrote: > sir > 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 > frequency > for which i canot compare the gibbs free energy of two phases > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
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