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

vega lew quantumdft at gmail.com
Sat Nov 28 03:36:59 CET 2009

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


On Fri, Nov 27, 2009 at 10:17 AM, Nicola Marzari <marzari at mit.edu> wrote:

> 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
> --
> ---------------------------------------------------------------------
> 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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Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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