Units in CONTCAR

Message

pmignon · #1 Post by **pmignon** » Tue Jul 15, 2008 2:27 pm

Dear,

What are the units of the velocities given in the CONTCAR file during a MD ? m.s-1 ?

Thank you,
Pierre.

pmignon · #2 Post by **pmignon** » Tue Jul 15, 2008 5:14 pm

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.

pmignon · #3 Post by **pmignon** » Wed Jul 16, 2008 7:19 pm

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.

#4 Post by **admin** » Thu Jul 17, 2008 5:05 pm

in CONTCAR, the velocities are written in Ã…/fs (in carthesian coordinates)