simulated annealing using CP2K

[Janos...@googlemail.com]

Dear Geng,

It can be done by using the EXT_RESTART option and some simple input files.

template: simple input file with EXT_RESTART from projectname-1.restart, 
restarting everything, and annealing parameter:
ANNEALING ${PAR}

Then, you can also use the SET and INCLUDE commands in three different 
inputs:

heating.inp:
@SET PAR 1.000001 #check the number for your needs
@INCLUDE ./template

const.inp
@SET PAR 1.000000
@INCLUDE ./template

cooling.inp:
@SET PAR 0.999999 #check the number for your needs
@INCLUDE ./template

then you simply write a script:
#! /usr/bin/bash

for i in {1..99999}; do  #again adjust to your needs
  cp2k.popt const.inp >>out
  cp2k.popt heating.inp >>out
  cp2k.popt const.inp >>out
  cp2k.popt cooling.inp >>out
done

You can set different simulation times by the SET command as well...
If you want, you can set different project names for different temperatures 
as well, so you can have the different temperature structures in different 
xyz files. And it is also a good idea to set the temperature by @SET for 
the input files.

HTH,

Janos


On Tuesday, July 14, 2015 at 10:28:37 AM UTC+2, Geng Sun wrote:
>
> Hello CP2K users 
>
>       Could anyone give me some hints that how to do fix cell simulated 
> annealing to find the stable structures in CP2K ?
>
>
> Thanks in advance !
>
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