[ase-users] Vibrations Read In Files

[Offermans Willem]

Just to answer my own question:
I found the following procedure:

After the calculation run python with the following:

>>> from ase.vibrations import Vibrations
>>> from ase.io.trajectory import Trajectory
>>> traj = Trajectory('CO2.traj')
>>> mol = traj[-1]
>>> vib = Vibrations(mol)
>>> vib.summary()
---------------------
  #    meV     cm^-1
---------------------
  0    5.3i     42.5i
  1    4.5i     36.3i
  2    0.2i      1.9i
  3    2.8      22.9
  4    5.7      46.1
  5   79.8     643.3
  6   80.0     645.4
  7  164.6    1327.9
  8  295.4    2382.3
---------------------
Zero-point energy: 0.314 eV



Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 19 Oct 2018, at 15:52, Offermans Willem via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

Dear ASE Friends,

Ik have performed a vibration analysis. The respective calculation looks successful, but I’m left with a bunch of vib.*.pckl files.

How can I execute a vib.summary() starting from these files?

Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

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