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

Nicola Marzari marzari at MIT.EDU
Sat Nov 28 15:47:04 CET 2009

vega lew wrote:
> Dear nicola,
> thank you suggestion.
> I'll make the NVE calculation after random the ions.
> I wonder what temperature is demand for the NVE?
> if the temperature is too high than the demanded temperature, should I 
> make the smaller random again?
> For example, if the temperature is ~1000K after NVE, but the demanded 
> is 300K, should I make the random process again using smaller amprp(1~3)?
> thank you
> vega

Correct. In NVE yuo have no option (of course) to set the temperature - you
start froma distorted configuration, and the higher the potential energy 
of this inital
configuration, the higher the average kinetic energy (i.e. temperature) 
of the
equilibrated system.

Very much worth experimenting with this, before moving on.


Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu 

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