6.3.1.4.4. 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 `