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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110529/2eab42c4/attachment.htm
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