examples:potentials:tersoff:3
Examples : Tersoff Potentials
Warning: This is an example potential. Please do NOT use it for any real simulations!
This is a Tersoff potential that can be used in potfit.
- Example_Tersoff_3
#F 0 9 #T TERSOFF #I 0 0 0 0 0 0 0 0 0 #E type tersoff_pot cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 lambda 1.00 -10.00 10.00 mu 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00 n 1.00 -10.00 10.00 c 1.00 -10.00 10.00 d 1.00 -10.00 10.00 h 1.00 -10.00 10.00 S 1.00 -10.00 10.00 R 1.00 -10.00 10.00 type tersoff_pot cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 lambda 1.00 -10.00 10.00 mu 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00 n 1.00 -10.00 10.00 c 1.00 -10.00 10.00 d 1.00 -10.00 10.00 h 1.00 -10.00 10.00 S 1.00 -10.00 10.00 R 1.00 -10.00 10.00 type tersoff_pot cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 lambda 1.00 -10.00 10.00 mu 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00 n 1.00 -10.00 10.00 c 1.00 -10.00 10.00 d 1.00 -10.00 10.00 h 1.00 -10.00 10.00 S 1.00 -10.00 10.00 R 1.00 -10.00 10.00 type tersoff_pot cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 lambda 1.00 -10.00 10.00 mu 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00 n 1.00 -10.00 10.00 c 1.00 -10.00 10.00 d 1.00 -10.00 10.00 h 1.00 -10.00 10.00 S 1.00 -10.00 10.00 R 1.00 -10.00 10.00 type tersoff_pot cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 lambda 1.00 -10.00 10.00 mu 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00 n 1.00 -10.00 10.00 c 1.00 -10.00 10.00 d 1.00 -10.00 10.00 h 1.00 -10.00 10.00 S 1.00 -10.00 10.00 R 1.00 -10.00 10.00 type tersoff_pot cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 lambda 1.00 -10.00 10.00 mu 1.00 -10.00 10.00 gamma 1.00 -10.00 10.00 n 1.00 -10.00 10.00 c 1.00 -10.00 10.00 d 1.00 -10.00 10.00 h 1.00 -10.00 10.00 S 1.00 -10.00 10.00 R 1.00 -10.00 10.00 type tersoff_mix cutoff 6.0 chi 1.00 -10.00 10.00 omega 1.00 -10.00 10.00 type tersoff_mix cutoff 6.0 chi 1.00 -10.00 10.00 omega 1.00 -10.00 10.00 type tersoff_mix cutoff 6.0 chi 1.00 -10.00 10.00 omega 1.00 -10.00 10.00
Please note that there are six tersoff_pot and three tersoff_mix potentials.
makeapot
The example potential can be generated with the following makeapot command:
makeapot -n 3 -i tersoff
examples/potentials/tersoff/3.txt ยท Last modified: 2018/01/10 17:40 by daniel