[ase-users] What is the harmonicthermo-vib.eq.pckl used for?

[Peterson, Andrew]

Those are produced by the Vibrations module, and are the calculated forces
at various displacements used to construct the (approximate) Hessian. You
can remove them with Vibrations.clean.

On Mon, Feb 5, 2018 at 12:07 PM, 岑望来 via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hi, guys,
>
> I have run HarmoniThermo with vasp in ASE for free energy of a cluster
> including several molecules.
>
> There are a great many files outputed named as harmonicthermo-vib.0x+.pckl
> and a file named harmonicthermo-vib.eq.pckl.
>
> What are they and how to use them? How can I depress the output?
>
> Wanglai
>
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>



-- 
Andrew Peterson
Assistant Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst
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