The qha free energies obtained by pure harmonicty and scph are different #195
-
|
I have calculated free enegy by two methods: in one method, only 2nd force constant is used and the other is scph. |
Beta Was this translation helpful? Give feedback.
Replies: 1 comment 1 reply
-
|
In the SCPH mode, the temperature-dependent phonon frequencies are used to compute the QHA-like term, while the true harmonic frequencies (temperature independent) are used in the QHA mode. That's why these two values are different. |
Beta Was this translation helpful? Give feedback.
-
|
I get it. It means the phonon frequencies are different. |
Beta Was this translation helpful? Give feedback.
In the SCPH mode, the temperature-dependent phonon frequencies are used to compute the QHA-like term, while the true harmonic frequencies (temperature independent) are used in the QHA mode. That's why these two values are different.