[Pw_forum] CP simulation with ensemble-dft algorithm

Paolo Giannozzi giannozz at democritos.it
Thu Jun 16 21:27:15 CEST 2011

On Jun 16, 2011, at 20:53 , pascal boulet wrote:

> What is the meaning of the variables tcap and tnosep?

tcap = start with random ionic velocities;

tnosep = use Nose' thermostat for ions

I think you are not allowed to use ion_velocities='random'
together with  ion_temperature = 'nose' (not sure why).

As for the clarity of the error message...this was the
"style de la maison" in first-principle MD.

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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