~~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 **global parameters** and **smooth cutoff** features.
#F 0 7
#T EAM
#I 0 0 0 0 0 0 0
#E
global 1
h 1 0.5 2
type morse_sc
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
h!
type morse_sc
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
h!
type morse_sc
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
h!
type csw2_sc
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
h!
type csw2_sc
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
h!
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 pair and transfer functions (''morse_sc'' and ''csw2_sc'') use the smooth cutoff feature. The cutoff
parameter ''h'' is shared by using a global parameter.
==== makeapot ====
The example potential can be generated with the following ''makeapot'' command:
makeapot -n 2 -i eam -g -f 3*morse_sc 2*csw2_sc 2*bjs