[CPMD-list] Some questions about the ANNEALING IONS keywords

[Axel Kohlmeyer]

On Sat, 10 Mar 2007, [gbk] Íõ´º wrote:

CW> Dear CPMD users:
CW>  

CW> I want to build an amorphous structure using liquid-quench
CW> technique. According to the manual, I find that the keyword
CW> ANNEALING IONS can be used to control the temperature during the MD
CW> simulation. So I am eager to know more about this keyword. Firstly,

in annealing your velocities are scaled with a given factor
in every step...

CW> does the temperature change linearly or exponentially? Secondly, how

... and because of that the temperature changes exponentially. 
you are most welcome to implement a new scheme.

CW> to set the value of scaling factor?

setting the value is trivial:

http://www.cpmd.org/manual/node44.html#ANNEALING

what part of this description is not clear. please
make sure you have read and understood the basic
input rules first.

http://www.cpmd.org/manual/node28.html

cheers,
   axel.

CW> Sincerely, Chun Wang   

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