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examples:potentials:stiweb:2

Examples : Stillinger-Weber Potentials


Warning: This is an example potential. Please do NOT use it for any real simulations!

This is a Stillinger-Weber potential that can be used in potfit.

Example_StiWeb_2
#F 0 7
#T STIWEB
#I 0 0 0 0 0 0 0
#E
 
type stiweb_2
cutoff 6.0
A       1.00    -10.00  10.00
B       1.00    -10.00  10.00
p       1.00    -10.00  10.00
q       1.00    -10.00  10.00
delta   1.00    -10.00  10.00
a       1.00    -10.00  10.00
 
type stiweb_2
cutoff 6.0
A       1.00    -10.00  10.00
B       1.00    -10.00  10.00
p       1.00    -10.00  10.00
q       1.00    -10.00  10.00
delta   1.00    -10.00  10.00
a       1.00    -10.00  10.00
 
type stiweb_2
cutoff 6.0
A       1.00    -10.00  10.00
B       1.00    -10.00  10.00
p       1.00    -10.00  10.00
q       1.00    -10.00  10.00
delta   1.00    -10.00  10.00
a       1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
b       1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
b       1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
b       1.00    -10.00  10.00
 
type stiweb_lambda
cutoff 6.0
lambda_000      2       0       3
lambda_001      2       0       3
lambda_011      2       0       3
lambda_100      2       0       3
lambda_101      2       0       3
lambda_111      2       0       3

Please note that there is only a single stiweb_lambda potential which contains all required lamdba parameters. The number of parameters for the stiweb_lambda potential depends on the total number of atom types.

makeapot

The example potential can be generated with the following makeapot command:

makeapot -n 2 -i stiweb
examples/potentials/stiweb/2.txt ยท Last modified: 2018/01/10 17:39 by daniel