Abel Carreras

Dynaphopy uses a mesh of 40 40 40 points to compute the thermal properties. Are you using the same mesh in phonopy. This may explain the differences in the thermal...

1. I will check then.. 2. Yes, I recommend to use Quasiparticle free energy 3. You mean using velocities instead of positions as input? If this is the case, yeah,...

If your system goes though a phase transition then the phonon quasiparticle approximation will break at some point. All properties calculated from renormalized phonon frequencies (or force constants) rely in...

I modified the code to make a little more clear the computation of the thermal properties. All this is currently available in the *development branch* if you want to test....

no, everything is controlled using **-r**

hmm, maybe the precision of the DOS is not good enough to compute the thermal properties in this case. Can your send me the harmonic force constants and unit cell...

It seems that this small error in the integration produces a large difference in the free energy. I don't need the MD trajectory for now. I want to check which...

What are the dimensions of your supercell? I am trying to generate the DOS from your FORCE_SETS using PHONOPY and I need this information?

I'm still testing it but meanwhile I just updated the code so now you can control the resolution of the DoS spectra used to compute the thermal properties. By default...

HI @chejunwei2 , dynaphopy currently does not have this feature. However the force constants format is identical to the one used by phonopy. Have you check if phonopy implements this...