[Pw_forum] CP simulation with ensemble-dft algorithm

[Giovanni La Penna]

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

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Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
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skype: giovannilapenna
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