[Pw_forum] Phonon frequency: nat_todo option

[Vikan Manmathan]

Dear Developers and Experts,

I am interested in studying diffusion of metal clusters on oxide support.
As a first step, I took a simplest case (adatom hopping) and obtained the
transition state using CI-NEB method.  I want to find the rate constant for
the above, I need to know the normal mode vibrational frequencies at
initial and transition states.

So I calculated the phonon frequencies using frozen atomic coordinate (nat_
todo option only on metal adatom) since the system size is very large.  I
expected the transition state to have one less real frequencies (3N-1)
relative to initial state (3N). However, I am getting 3N real frequencies
for the transition state (correct me if I am wrong).

 I have also checked it by including more atoms in the linear response (up
to 33 atoms) but still I got 3N real frequencies for the TS.

I have attached the input files and the output file generated by dynmat.x

Any suggestion will be highly appreciated.

Thanks in advance.

regards,

*NANDHA KUMAR V.*
Research scholar,
IISER, PUNE.
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