~~NOTOC~~
====== Examples : EAM Potentials ======
----
//**Warning:**//
This is an example potential. Please do NOT use it for any real simulations!
This is an EAM potential that can be used in //potfit//.
It makes use of the **invariant potentials** features.
#F 0 12
#T EAM
#I 1 1 0 1 0 0 1 1 0 1 1 0
#E
type morse
cutoff 6.0
D_e 0.10 0.00 1.00
a 2.00 1.00 5.00
r_e 2.50 1.00 5.00
type morse
cutoff 6.0
D_e 0.10 0.00 1.00
a 2.00 1.00 5.00
r_e 2.50 1.00 5.00
type morse
cutoff 6.0
D_e 0.10 0.00 1.00
a 2.00 1.00 5.00
r_e 2.50 1.00 5.00
type morse
cutoff 6.0
D_e 0.10 0.00 1.00
a 2.00 1.00 5.00
r_e 2.50 1.00 5.00
type morse
cutoff 6.0
D_e 0.10 0.00 1.00
a 2.00 1.00 5.00
r_e 2.50 1.00 5.00
type morse
cutoff 6.0
D_e 0.10 0.00 1.00
a 2.00 1.00 5.00
r_e 2.50 1.00 5.00
type csw2
cutoff 6.0
a 0.20 -2.00 2.00
alpha 2.00 1.00 6.00
phi 0.00 0.00 6.30
beta 3.00 0.50 5.00
type csw2
cutoff 6.0
a 0.20 -2.00 2.00
alpha 2.00 1.00 6.00
phi 0.00 0.00 6.30
beta 3.00 0.50 5.00
type csw2
cutoff 6.0
a 0.20 -2.00 2.00
alpha 2.00 1.00 6.00
phi 0.00 0.00 6.30
beta 3.00 0.50 5.00
type bjs
cutoff 6.0
F_0 -1.00 -10.00 0.00
gamma 2.00 0.10 2.00
F_1 2.00 1.00 5.00
type bjs
cutoff 6.0
F_0 -1.00 -10.00 0.00
gamma 2.00 0.10 2.00
F_1 2.00 1.00 5.00
type bjs
cutoff 6.0
F_0 -1.00 -10.00 0.00
gamma 2.00 0.10 2.00
F_1 2.00 1.00 5.00
The ''#I'' line is set to ''#I 1 1 0 1 0 0 1 1 0 1 1 0''.
This only optimizes the potentials which deal with atoms of type 2. The potentials
for the atoms types 0 and 1 are kept fixed. A typical use case might be the addition
of a third atom type to an existing binary potential.
==== makeapot ====
The example potential can be generated with the following ''makeapot'' command:
makeapot -n 3 -i eam -f 6*morse 3*csw2 3*bjs