AKMC_config

Vasp transition state theory tools

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ban123
Posts: 6
Joined: Tue Oct 24, 2017 8:31 am

AKMC_config

Post by ban123 » Wed Oct 25, 2017 10:33 am

Dear all
I am a newcomer in AKMC. Can any one help me to understand that where I need to specify the rate or barrier height of single event (means from one basin to another in the potential energy surface) in the "config" file?
Here I am copying the config file as specified in the AKMC example:
MaxJobs =10
RandSeed = -1
NumSearches = 10
AkmcSteps = 1000
SimR = 0.1
Ediffmax=0.05 #rajshflajkshfl
Rdiffmax = 0.05
NumKT = 20
Temperature = 300.0
SearchesAlgo = dimer
BarrierMAX = 10.0
JobFile = jobs.dat
StFile = st.dat
AkmcFile = akmc.dat
DynMatFile = freq.dat
#Prefactor = 1.0e12
RateTableFile = RateTableFile.dat
OldRunDirFile = OldRunDirFile.dat
StEnergyFile = StEnergyFile.dat
Population = 0.2
GrabQuenched = 1
PrRecycleAll = 1
PrRecycle = 1
PrRecycleShift = 1
SurfaceRecShift = 1
ConvergenceAlgo = 1
Equivalency = 1
DisplaceAlgo = 1
DisplaceRange = 3
NN_rcut = 2.6
MaxCoordNum = 8
BoltzmanEqu = 0.999999
UseKDB = 0
WaitForQuenchDyn = 1

graeme
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Joined: Tue Apr 26, 2005 4:25 am
Location: University of Texas at Austin
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Re: AKMC_config

Post by graeme » Wed Oct 25, 2017 12:19 pm

The AKMC that is implemented in the vtstscripts is very old. It is better to use the version implemented in the eon software, at http://henkelmanlab.org/eon/

In AKMC the reaction mechanisms are found dynamically so that you do not have to specify any barrier before the simulation starts.

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