[QE-users] Ice vibrational density of states

[Lorenzo Paulatto]

On 23/01/2020 14:14, p ul wrote:
> asr = 'simple'

Hello, I do not think this is the correct sum rule for a molecule, 
asr='zero-dim' is advisable. That said, matdyn is also not the best tool 
to plot the vibrational modes of a molecule, you could try to use 
dynmat.x instead, and simply read the frequencies in the output.

regards

-- 
Lorenzo Paulatto - Paris