kmcmultiple

Kinetic Monte Carlo simulations of multiple holes or electrons in periodic boundary conditions The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name	Default Value	Description	Valid Input
runtime	1e-4	Simulated time in seconds (if a number smaller than 100 is given) or number of KMC steps (if a number larger than 100 is given)	float+
outputtime	1E-8	Time difference between outputs into the trajectory file. Set to 0 if you wish to have no trajectory written out.	float+
trajectoryfile	trajectory.csv	Name of the trajectory file
ratefile	rates.dat	File to write rates
occfile	occupation.dat	File to write occupation
seed	123	Integer to initialise the random number generator	int+
injectionpattern		Name pattern that specifies on which sites injection is possible. Use the wildcard ‘*’ to inject on any site.
injectionmethod	random	random: injection sites are selected randomly (generally the recommended option); equilibrated: sites are chosen such that the expected energy per carrier is matched, possibly speeding up convergence	random
numberofcarriers	1	Number of electrons/holes in the simulation box	int+
field	0.0 0.0 0.0	external electric field
carriertype	electron	Specifies the carrier type of the transport under consideration.	electron hole singlet triplet
temperature	300	Temperature in Kelvin.	float+
maxrealtime	1E10	Maximum clocktime allow to the calculation(Seconds)	float+
ignoresegments		Segment types to be ignored in KMC

Note

An xml file containing the defaults for the kmcmultiple calculator can be created via -p kmcmultiple -o FILENAME command line options `