[ase-users] Units for setting initial velocities

[Caro Miguel]

Hi all,


I want to run MD with the NPT class. I would like to set initial velocities for my system with the set_velocities() method of the Atoms class. Which are the units that ASE is expecting?


Also, the documentation on the NPT class says that it expects temperatures in eV. Is this a typo, or should one pass 3/2 k_B T in eV instead of the temperature in K?


Many thanks,

Miguel


--
Dr. Miguel Caro
Postdoctoral researcher
Department of Electrical Engineering and Automation, and
COMP Centre of Excellence in Computational Nanoscience
Aalto University, Finland
Email: mcaroba at gmail.com
Work: miguel.caro at aalto.fi
Website: http://mcaroba.dyndns.org
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