[ase-users] MD -vasp

Mon Apr 10 16:15:40 CEST 2017

Hi 

So I don't know if this will help or not but you can visualize the run using the OUTCAR. Just ag OUTCAR will work.

I personally don't how if the xml file can be used.

Sincerely
Niels Bendtsen Halck
Postdoc
DTU Energy
Bygning 309
2800 Kgs. Lyngby
ntben at dtu.dk
________________________________________
Fra: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] p&#229; vegne af Alexandra Davila via ase-users [ase-users at listserv.fysik.dtu.dk]
Sendt: 10. april 2017 16:09
Til: ase-users at listserv.fysik.dtu.dk
Emne: [ase-users] MD -vasp

Hi ase-users,

i have performed a MD  simulation with vasp, how can i create a traj
file from the xml file?

thanks,

--
A. Dávila
AG. Pehlke
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstr. 15
24118 Kiel

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