Simple Monte Carlo in CP2K

[Yifei Shi]

Hi Evgenii,

Thanks very much. When I set it to 1 it comes with the error, "AVBMC_ATOM 
must have as many values as there are molecule types".

In my case the system is silicon lattice with 2 atoms replaced by carbon 
atoms. There are no molecules and I'm wonder how many values should I put 
there.

Thanks!
Yifei

On Wednesday, February 14, 2018 at 5:10:16 PM UTC-5, Evgenii wrote:
>
> 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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