examples:potentials:eam:2
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Examples : EAM Potentials
This is an EAM potential that can be used in potfit.
It makes use of the global parameters and smooth cutoff features.
- Example_EAM_2
#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
examples/potentials/eam/2.1376637166.txt.gz ยท Last modified: 2013/08/16 09:12 by daniel