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

[vega lew]

Dear Paolo,

Thank you for your reply.
Now I realize the importance of NVE and make the total energy conserve.

thank you again

vega

On Sun, Nov 29, 2009 at 5:46 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Nov 28, 2009, at 16:08 , vega lew wrote:
>
> > By the way, during the NVE calculation, is there a command
> > to keep the energy of the system?
>
> what do you mean? the total (kinetic+potential) energy is
> conserved during a (well-executed) NVE calculation. If you
> keep the kinetic energy constant (which you can do using
> velocity rescaling) it is no longer NVE
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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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
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Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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