Simple Monte Carlo in CP2K

Evgenii feti... at umn.edu
Wed Feb 14 23:10:16 CET 2018


Yifei,

While the code does require the value for AVBMC_ATOM if your value of 
PMAVBMC is 0.0, no AVBMC moves will be attempted, meaning the actual value 
does not matter in your case. Just specify it as 1.

Best,
Evgenii

On Sunday, February 4, 2018 at 5:51:26 PM UTC-6, Yifei Shi wrote:
>
> Dear All,
>
> I'm trying to run a simple Monte Carlo simulation of Silicon with a defect 
> in CP2K, the only update I want to use is straight forward atom 
> translation.  
>
> I have a bit trouble setting up the update moves and ensemble. I suppose 
> PMTRANS 
> <https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/MOTION/MC/MOVE_PROBABILITIES.html#PMTRANS> 
> is the update to choose, but with traditional ensemble it also requires a  
> AVBMC_ATOM value, which I'm not sure what it is.
>
> Should I use a different ensemble or should I also set up AVBMC_ATOM?
>
> Thanks very much for any suggestions!
>
> Yifei
>
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