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open-source force-matching

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Example : Parameter file

A rough template for a parameter file can be created with the potfit_setup script.

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: 2013/03/01 09:14 by daniel