[ase-users] MD -vasp

[Eric Hermes]

On Mon, 2017-04-10 at 18:22 +0200, Alexandra Davila wrote:
> hi!
> 
> thanks!
> One question more, how can you extract the information of my already 
> calculated MD simulation?
> I tried get_init_data(), but maybe I am not using the right syntax.
> 
> thanks a lot!
> 

Please keep replies on-list.

I'm not sure what you are asking for. If you read the entire trajectory
from the vasprun.xml or OUTCAR files, the result is a list of Atoms
objects. Each Atoms object in the list has an associated geometry,
energy, forces, and any other calculated values corresponding to a
specific time step in the MD calculation. If you're asking about the
parameters passed to the Vasp calculator object, you can get those from
the calculator object attached to any of the images, e.g.:

my_trajectory = read('vasprun.xml', index=':')
print(my_trajectory[0].calc.parameters)

Eric