simulated annealing using CP2K

jing... at outlook.com jing... at outlook.com
Sat Aug 20 22:28:08 CEST 2016


Hi, Geng. How do you use the simulated annealing? Could you send me some 
input files. THANKS!

      Jing

在 2015年7月23日星期四 UTC-7上午12:57:38,Jano... at googlemail.com写道:
>
> 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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