[Pw_forum] Temperature continuously going down in cp.x run

Paolo Giannozzi giannozz at democritos.it
Sun Nov 29 10:46:36 CET 2009

On Nov 28, 2009, at 16:08 , vega lew wrote:

> By the way, during the NVE calculation, is there a command
> to keep the energy of the system?

what do you mean? the total (kinetic+potential) energy is
conserved during a (well-executed) NVE calculation. If you
keep the kinetic energy constant (which you can do using
velocity rescaling) it is no longer NVE

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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