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_3
#F 0 13
#T STIWEB
#I 0 0 0 0 0 0 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     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     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     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     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     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     1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
a_2     1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
a_2     1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
a_2     1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
a_2     1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
a_2     1.00    -10.00  10.00
 
type stiweb_3
cutoff 6.0
gamma   1.00    -10.00  10.00
a_2     1.00    -10.00  10.00
 
type stiweb_lambda
cutoff 6.0
lambda_000      2       0       3
lambda_001      2       0       3
lambda_002      2       0       3
lambda_011      2       0       3
lambda_012      2       0       3
lambda_022      2       0       3
lambda_100      2       0       3
lambda_101      2       0       3
lambda_102      2       0       3
lambda_111      2       0       3
lambda_112      2       0       3
lambda_122      2       0       3
lambda_200      2       0       3
lambda_201      2       0       3
lambda_202      2       0       3
lambda_211      2       0       3
lambda_212      2       0       3
lambda_222      2       0       3

Please note that there is only a single stiweb_lambda potential which contains all required lambda 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 3 -i stiweb