[Pw_forum] structure optimization

[Axel Kohlmeyer]

On Wed, 20 Feb 2008, Dongdong Kang wrote:

DK> Dear Paolo
DK>    

DK>   Thank you for your answer, but I still have some questions. As you 
DK> konw there are several options for ion_dynamics in input file of CP 
DK> code , such as 'sd','cg','damp','verlet'. I want to know which 
DK> option can implement dynamic simulation annealing. and is there 
DK> option in input file to choose or change cooling rate with nose 
DK> thermostat ?

to get a specific annealing strategy, you will have to program
it yourself. QE provides a framework, but it does not have every
imaginable feature right from input parameters. 

if you are simply after geometry optimizations, both cg and damp
will serve you well.

one more general note, i've been noticing recently, that quite a few 
people tend to use the word "implement" when they actually
mean "use". amongst people who write software, "implement" is usually
interpreted as "program", i.e. writing source code and not 
using it. 

i hope that may clear some confusions.

cheers,
   axel.


DK>    
DK>   thanks 
DK> 
DK> 
DK> Dongdong Kang 
DK> National University of Defense Technology, P R China
DK> 410073, Hunan, Changsha
DK> 
DK>  		
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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