[CPMD-list] about PIMD

[Axel Kohlmeyer]

On Tue, 10 Apr 2007, qfzhang wrote:

QZ> Hi,dear all!
   I want to do some PIMD calculations using US-PP in a charged system. Can the 
calculations be done  combined with BOMD? Who can give me some advice on that?

it _should_ work. why don't you just try a (small, neutral) 
test system and then gradually something more complex?

you should be aware, that PIMD supports only a subset of the CPMD
features. i don't know of anybody, who has ever tried to document 
which ones, or lift some of those limitations... 
feel free to share your experiences with us.

please keep in mind, that it is much easier to help with a specific 
problem, than to predict from vague statements, whether a calculation 
is feasable. in fact, even if a specific 'type' of calculation is 
doable, it does not mean, that your specific project is doable 
(or problematic).

cheers,
  axel.


   Best wishes
                                              Qianfan Zhang
                                               2007-04-10




-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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If you make something idiot-proof, the universe creates a better idiot.