[CPMD-list] Velocities in CPMD

[Diego Troya]

Hi all,

   I've been recently trying to use the VELOCITIES keyword in a molecular
dynamics run. I want to collide fast atoms against surfaces. Despite the
code seems to read the input velocities properly, when the run starts the
initial velocities are always the same (apparently coming from a
thermal distribution), no matter what is the velocity you specify for the
incoming atom. I'm not using QUENCH IONS, so I don't understand why the
input initial velocities are not considered in the calculation.

Has anybody any experience with this?

Thanks in advance,
Diego.

Dr. Diego Troya
Chemistry Department, Northwestern University
2145 Sheridan Road, 60208 Evanston, Il.
Phone: 847 491 7189
Fax: 847 491 7713