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examples:potentials:tersoff:2

Examples : Tersoff Potentials


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

This is a Tersoff potential that can be used in potfit.

Example_Tersoff_2
#F 0 4
#T TERSOFF
#I 0 0 0 0
#E
 
type tersoff_pot
cutoff 6.0
A       1.00    -10.00  10.00
B       1.00    -10.00  10.00
lambda  1.00    -10.00  10.00
mu      1.00    -10.00  10.00
gamma   1.00    -10.00  10.00
n       1.00    -10.00  10.00
c       1.00    -10.00  10.00
d       1.00    -10.00  10.00
h       1.00    -10.00  10.00
S       1.00    -10.00  10.00
R       1.00    -10.00  10.00
 
type tersoff_pot
cutoff 6.0
A       1.00    -10.00  10.00
B       1.00    -10.00  10.00
lambda  1.00    -10.00  10.00
mu      1.00    -10.00  10.00
gamma   1.00    -10.00  10.00
n       1.00    -10.00  10.00
c       1.00    -10.00  10.00
d       1.00    -10.00  10.00
h       1.00    -10.00  10.00
S       1.00    -10.00  10.00
R       1.00    -10.00  10.00
 
type tersoff_pot
cutoff 6.0
A       1.00    -10.00  10.00
B       1.00    -10.00  10.00
lambda  1.00    -10.00  10.00
mu      1.00    -10.00  10.00
gamma   1.00    -10.00  10.00
n       1.00    -10.00  10.00
c       1.00    -10.00  10.00
d       1.00    -10.00  10.00
h       1.00    -10.00  10.00
S       1.00    -10.00  10.00
R       1.00    -10.00  10.00
 
type tersoff_mix
cutoff 6.0
chi     1.00    -10.00  10.00
omega   1.00    -10.00  10.00

Please note that there are three tersoff_pot but only one tersoff_mix potentials.

makeapot

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

makeapot -n 2 -i tersoff
examples/potentials/tersoff/2.txt ยท Last modified: 2018/01/10 17:40 by daniel