Melt - quench technique for glass foramtion

Aniruddha Dive anirudd... at gmail.com
Sat Nov 26 19:11:33 CET 2016


Thanks Matt,

I will try it out

Aniruddha M Dive

On Wednesday, November 23, 2016 at 3:20:20 AM UTC-8, Matt W wrote:
>
> 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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