[ase-users] get energy from .traj

[Jens Jørgen Mortensen]

Den 24-01-2013 15:15, Niels Theis Bendtsen skrev:
> I have just had a brainfart or something. I tried to do it via the GUI and not bothered just to read the traj and print the energy.

You can also do it with ag on the command line like this:

   $ ag abc.traj -t -g e

Jens Jørgen

>
> Niels Theis Bendtsen
> Ph.d.-studerende
> FYS-CAMD
> DTU Fysik
> Bygning 307
> 2800 Kgs. Lyngby
> Direkte telefon 45253177
> ntben at fysik.dtu.dk
> www.fysik.dtu.dk
>
>
>
> ________________________________________
> Fra: Ask Hjorth Larsen [asklarsen at gmail.com]
> Sendt: 24. januar 2013 15:06
> Til: Niels Theis Bendtsen
> Cc: ase-users at listserv.fysik.dtu.dk
> Emne: Re: [ase-users] get energy from .traj
>
> Hi
>
> 2013/1/24 Niels Theis Bendtsen <ntben at fysik.dtu.dk>:
>> Ok I have to be more detailed I guess. The thing is that I am running a Dacapo calculation but it failed the 1st geometry optimization run. The logfile from the geometry run was not saved.
>> And I simply can't interpret the Dacapo txt output from the calculator.
>>
>> But it seems that I only need the first energy which should be stored in the traj file as it not empty.
> Is the documentation on trajectories insufficient?
>
> https://wiki.fysik.dtu.dk/ase/ase/trajectory.html
>
> Regards
> Ask
>
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