potfit wiki

open source force-matching

User Tools

Site Tools


examples:parameters

Example : Parameter file


A rough template for a parameter file can be created with the [[utilities:potfit_setup|potfit_setup]] script.

dummy.param
ntypes          2
config          dummy.config
startpot        dummy.pot
endpot          dummy.pot_end
tempfile        dummy.tmp
imdpot          dummy.imd
plotfile        dummy.plot
flagfile        STOP

# general options
write_pair      1
# plotmin       0.1
imdpotsteps     1000
output_prefix   dummy

# Minimization options
opt             1
anneal_temp     100
eng_weight      100
stress_weight   10
seed            123
examples/parameters.txt ยท Last modified: 2018/01/10 17:30 by daniel