[CPMD-list] Energy components in PIMD

[Axel Kohlmeyer]

On Tue, 29 Apr 2008, ukasz Walewski wrote:

LW> > so i would suggest you repeat the NVE tests (and NVT without 
LW> > a thermostat on the electrons) with a DUAL of 6, 8 and 10
LW> > and see if that improves the situation and to what degree.
LW> 
LW> Perhaps I can skip the NVE tests, since the runs I did already do not
LW> show any suspicious behavior (accidentally, as you said). What went
LW> wrong was the NVT run. What do you think ?

yep. i guess you are right. 
it should not make a difference.

axel.


LW> > i would also do one test with norm conserving potentials to
LW> > see how they compare.
LW> > 
LW> > good luck!
LW> 
LW> Thanks a lot for this valuable discussion and suggestions.
LW> 
LW> Kind regards,
LW> Lukasz
LW> 
LW> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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