[ase-users] MD -vasp

[Eric Hermes]

On Mon, 2017-04-10 at 16:09 +0200, Alexandra Davila via ase-users
wrote:
> Hi ase-users,
> 
> i have performed a MD  simulation with vasp, how can i create a traj 
> file from the xml file?
> 
> thanks,
> 

Alexandra,

You can parse all intermediates from either the vasprun.xml file or the
OUTCAR file with the argument index=':', i.e.:

my_trajectory = read('vasprun.xml', index=':')

You can then write that trajectory as normal:

write('vasp_md.traj', my_trajectory)

Eric