Dear All,
I have the same concerns about phonon calculations under pressures which was
posted on Fri, 09 Dec 2016 23:33:04
To this end, vc-relax calculations with pressures are performed to get a
compressed geometry in the beginning. However, no keywords on external
pressures are required in input files of the subsequent phonon calculations. In
doing so, you actually can not differentiate an optimized structure at a
pressures and the unoptimized structure with the stresse. How do you know the
phonon calculations are truly targeting at a compressed structure at a
pressure. In my understanding, it is simply phonon calculations of an
unoptimized structure with stresses. It's definitely unstable. Shall we still
expect structural stability signatures from the phonon calculations of
optimized structures at pressures. How do we judge stability of a structure at
a pressure from phonon calculations? These questions puzzled me for a long
time. Could any body help me?
Best
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: [email protected], [email protected], [email protected]
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