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Units in CONTCAR
Posted: Tue Jul 15, 2008 2:27 pm
by pmignon
Dear,
What are the units of the velocities given in the CONTCAR file during a MD ? m.s-1 ?
Thank you,
Pierre.
Units in CONTCAR
Posted: Tue Jul 15, 2008 5:14 pm
by pmignon
in the POSCAR manual page:
http://cms.mpi.univie.ac.at/vasp/vasp/node63.html
It is said that the velocities are given in units (A/fs, no multiplication with the scaling factor in this case) or (direct lattice vector/timestep).
So A/fs is the unit of the velocities given in the CONTCAR file too ?
Thank you in advance,
Pierre.
Units in CONTCAR
Posted: Wed Jul 16, 2008 7:19 pm
by pmignon
Hello,
Just to be sure because I need to compute some other properties from the velocities printed in the CONTCAR file during MD run.
the velocities are in Angstrom/FemtoSeconds ?
Thank you in advance,
Pierre.
Units in CONTCAR
Posted: Thu Jul 17, 2008 5:05 pm
by admin
in CONTCAR, the velocities are written in Ã…/fs (in carthesian coordinates)