Simple Monte Carlo in CP2K

Evgenii feti... at
Tue Feb 20 21:33:18 UTC 2018


In your case, MC still considers atoms as "molecules", so all parameters 
you would have for 2 molecule types you still have for 2 atom types.

This does not only apply to the AVBMC variables (in your case you indeed 
need to provide to values to each AVBMC variable) but also to any other 
variables requiring a value per molecule type.


On Friday, February 16, 2018 at 4:10:06 PM UTC-6, Yifei Shi wrote:
> 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 
>>> <> 
>>> 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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