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

Nicola Marzari marzari at MIT.EDU
Fri Nov 27 19:17:45 CET 2009

One more suggestion - before ever using any thermostat, make sure your
microcanonical run runs fine - total constant of motion absolutely flat, 
and a ficitituious kinetic energy for the electrons at least 10 times 
smaller than
the ionic kinetic energy. Make sure this happens, before doing anything 


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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