examples:potentials:eam:3
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.
- Example_EAM_3
#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
examples/potentials/eam/3.txt ยท Last modified: 2018/01/10 17:38 by daniel