Melt - quench technique for glass foramtion

Matt W MattWa... at gmail.com
Wed Nov 23 12:20:20 CET 2016


Hi,

there is an ANNEALING 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html#list_ANNEALING> KEYWORD 
in the MD section that scales the temperature at every step by that factor. 
Thus it is exponential rather than linear ramp.

If possible try to do this with classical forcefields first to get a feel 
for the system. Also, perhaps you don't need to ramp the temperature up, 
but just run at high T and then quench.

Matt

On Monday, November 21, 2016 at 8:33:08 PM UTC, Aniruddha Dive wrote:
>
> Hi All,
>
> I am pretty new at performing ab - initio MD calculations using CP2K. I 
> want to carry out ab - initio MD of a particular glass. In order to form 
> glass, I am using melt - quench technique, but I am not aware how do I 
> linearly increase the temperature at each timestep. Kindly guide me about 
> how if I can linearly increase temperature in CP2K and similarly reduce it 
> during the quenching cycle as well? 
>
> Regards,
> Aniruddha M Dive
> PhD student , Washington State University
>
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