[Pw_forum] structure optimization

[Paolo Giannozzi]

On Feb 20, 2008, at 6:33 , Dongdong Kang wrote:

> there are several options for ion_dynamics in input file of CP  
> code , such as 'sd','cg','damp','verlet'. I want to know which  
> option can implement dynamic
> simulation annealing.

none directly: as far as I know (i.e. very little), simulating  
annealing is achieved
by performing an ordinary MD at high temperature, then cooling the  
system.
The details "are left as an exercise to the reader". You choose what  
kind of
MD you want to perform, for how long, at which temperature, with which
thermostat, ...

>  and is there option in input file to choose or change cooling  
> rate  with nose thermostat ?

this is done by choosing the fictitious "thermostat mass"

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222