[ase-users] ASE trajectory from NEB question

[Simon Hedegaard Brodersen]

Hi Glen,

You can extract the energies with the following code:

>> traj = PickleTrajectory("...")
>> energies = [a.get_potential_energy() for a in traj]

/Simon


Fra: ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-bounces at listserv.fysik.dtu.dk] På vegne af Glen Jenness
Sendt: 21. september 2012 16:53
Til: ase
Emne: [ase-users] ASE trajectory from NEB question

Hi ASE users!
I was wondering if anyone knew if it was possible to extract the energies from an ASE trajectory file?  I ran a NEB calculation, and I'd like to get the energies of each image if possible.

Thanks!
Glen

--
Dr. Glen Jenness
Schmidt Group
Department of Chemistry
University of Wisconsin - Madison

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