[ase-users] New ase trajectory module doesn't attach vasp calculator to atoms

[Prateek Mehta]

Hi Jens,

I attached two python scripts - one to submit a simple vasp job and one to
create the trajectory. I also added two trajectory files, one using the old
trajectory and one with the new trajectory. If you use ase-gui to visualize
them, you will see plots for the old trajectory but not for the new one,
reflecting no calculator attached to the atoms in the new trajectory.

Dr. Kitchin made a change here
https://trac.fysik.dtu.dk/projects/ase/changeset/4212 for xdat2traj to use
the new trajectory, but its not obvious to me how that would change if a
calculator is present.

Let me know if you need the actual vasp files also.

Thanks,

Prateek




On Tue, Apr 7, 2015 at 9:03 AM, Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
wrote:

> On 04/01/2015 12:15 AM, Prateek Mehta wrote:
>
>> Hi,
>>
>> I came across this issue trying to use ase-gui to view graphs of the
>> energy for trajectories written by the xdat2traj function in the vasp
>> calculator.
>>
>> It does not look like the calculator gets attached to the atoms in the
>> trajectory. The calculator used to be attached till svn revision 4193.
>>
>
> Can you show us an example and gives us the input files you use?
>
> Jens Jørgen
>
>
>> Thanks,
>>
>> Prateek
>>
>>
>>
>>
>>
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>
>


-- 
Prateek Mehta
Chemical Engineering PhD Student
University of Notre Dame
(412) 417-0152
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