[ase-users] get energy from .traj

[Niels Theis Bendtsen]

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.

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