[ase-users] get energy from .traj

[Niels Theis Bendtsen]

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.

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 14:58
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>:
> Hi users
>
> I have been so careless as to not save a logfile and the txt file is a mess.
>
> Is it possible to extract the potential energy from a .traj file I mean it saves the energy so it should be rather straightforward.
>
> However I have come up empy so far so now I ask you users.

Which exact kind of txt file is a mess, and which kind of logfile?