examples:potentials:eam:2
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.
- 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.txt ยท Last modified: 2018/01/10 17:38 by daniel