[Pw_forum] CP simulation with ensemble-dft algorithm

Giovanni La Penna glapenna at iccom.cnr.it
Fri Jun 17 10:27:09 CEST 2011


Dear Pascal,

The input shows that you are trying to
carry the system to 627 K starting with
random velocities and a time-step of 20 au (about 0.5 fs).
I expect a huge Kel after a few time-steps, due
to huge current atomic velocities, not manageable
with the given time-step.
Please, tell me (us) if this won't happen.

              Giovanni La Penna

============================================================
Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna
============================================================



More information about the Pw_forum mailing list