[Thermo_pw-forum] Gratitude

Abolore Musari abmus911 at gmail.com
Thu Aug 11 23:39:33 CEST 2016


Sir,
I want to appreciate the admin for approving my request to be part of this
forum.. May God continue to enrich u with lots of wisdom and knowledge.
Sir, I must confess thermo_pw package is a wonderful code and i just
started using it recently to calculate phonon dispersion and thermodynamic
properties using scf_disp aand its been of great help but Sir, I will like
to ask that for an unstable system with negative frequencies the code is
giving me an output for Entropy and vibrational free energy which l could
not obtain normally using quasiharmonic approximation which always return
NaN for the Entropy and vibrational free energy   and am wondering if it is
right to get values for this knowing that its an unstable system and if it
is right how can it be obtained with quasiharmonic approximation code in QE.

Thanks
Musari A.A
Department of Physics
Federal University of Agriculture, Abeokuta
Nigeria



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