examples:potentials:meam:2
Examples : MEAM Potentials
Warning: This is an example potential. Please do NOT use it for any real simulations!
This is an MEAM potential that can be used in potfit.
- Example_MEAM_2
#F 0 12 #T MEAM #I 0 0 0 0 0 0 0 0 0 0 0 0 #E type eopp_sc cutoff 6.0 C_1 15.00 1.00 10000.00 eta_1 6.00 1.00 20.00 C_2 5.00 -100.00 100.00 eta_2 3.00 1.00 10.00 k 2.50 0.00 6.00 phi 3.00 0.00 6.30 h 1.00 0.50 2.00 type eopp_sc cutoff 6.0 C_1 15.00 1.00 10000.00 eta_1 6.00 1.00 20.00 C_2 5.00 -100.00 100.00 eta_2 3.00 1.00 10.00 k 2.50 0.00 6.00 phi 3.00 0.00 6.30 h 1.00 0.50 2.00 type eopp_sc cutoff 6.0 C_1 15.00 1.00 10000.00 eta_1 6.00 1.00 20.00 C_2 5.00 -100.00 100.00 eta_2 3.00 1.00 10.00 k 2.50 0.00 6.00 phi 3.00 0.00 6.30 h 1.00 0.50 2.00 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 1.00 0.50 2.00 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 1.00 0.50 2.00 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 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 1.00 0.50 2.00 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 1.00 0.50 2.00 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 1.00 0.50 2.00 type parabola cutoff 6.0 alpha 1.00 -10.00 10.00 beta 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00 type parabola cutoff 6.0 alpha 1.00 -10.00 10.00 beta 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00
The analytic functions used in this example are chosen arbitrarily. Especially the angular dependent function (parabola) has never been tested.
makeapot
The example potential can be generated with the following makeapot command:
makeapot -n 2 -i meam -f 3*eopp_sc 2*csw2_sc 2*bjs 3*csw2_sc 2*parabola
examples/potentials/meam/2.txt ยท Last modified: 2018/01/10 17:39 by daniel