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because QHA cannot be defined for unstable structures.<br>
stefano<br>
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On 05/29/2011 01:27 PM, bhabya sahoo wrote:
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<pre wrap="">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
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