[QE-users] Ice vibrational density of states

[p ul]

Thank you Lorenzo,
but matdyn.x is very useful because it gives also how much an atom
contribute for each vibration (a projected vDOS). So I would like to keep
this tool that will be necessary as I will introduce the lattice. I will
try to modify the acoustic sum rule but, unfortunately, I don't know if
this change will allow the symmetric stretching peak in the vDSOS.
Very much appreciated
Pier

Il giorno gio 23 gen 2020 alle ore 14:21 Lorenzo Paulatto <paulatz at gmail.com>
ha scritto:

>
>
> 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
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