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

[Nicola Marzari]

One more suggestion - before ever using any thermostat, make sure your
microcanonical run runs fine - total constant of motion absolutely flat, 
constant,
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 
else.

nicola


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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