kmclifetime

Perform Kinetic Monte Carlo simulations of singlets with decay 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
lifetimefile	lifetimes.xml	File from which lifetimes are read in.
ratefile	rates.dat	File containing the rates
trajectoryfile	trajectory.csv	Name of the trajectory file
numberofinsertions	4000	number of decays to simulate	int+
seed	23	Integer to initialise the random number generator	int+
numberofcarriers	1	Number of electrons/holes in the simulation box	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
temperature	300	Temperature in Kelvin.	int+
occfile	occupation.dat	File with the occupations
maxrealtime	1E10	Maximum clocktime allow to the calculation	float+
ignoresegments		Segment types to be ignored in KMC
carrierenergy.run	false	Switch on/off	bool
carrierenergy.outputfile	energies.csv	File to write energies to
carrierenergy.alpha	0.05	Smoothing energy profile	float+
carrierenergy.outputsteps	10	Write to file every x steps	int+

Note

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