Melt - quench technique for glass foramtion

[Aniruddha Dive]

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

[Matt W]

Hi,

there is an 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

[Aniruddha Dive]

Thanks Matt,

I will try it out

Aniruddha M Dive