Revision: | 1894 |
Committed: | Thu Dec 16 19:00:23 2004 UTC (19 years, 6 months ago) by tim |
File size: | 449 byte(s) |
Log Message: | adding new EAM force field files |
# | User | Rev | Content |
---|---|---|---|
1 | tim | 1894 | ! This is the forcefield file for the Embedded Atom Method Force Field (EAM_FF). |
2 | ! | ||
3 | ! There is only a section for AtomTypes which defines mass and the name | ||
4 | ! of the file which contains the rho(r), phi(r) and F[rho] functions. | ||
5 | |||
6 | begin AtomTypes | ||
7 | Au 196.97 | ||
8 | Ag 107.87 | ||
9 | Cu 63.550 | ||
10 | Ni 58.710 | ||
11 | Pd 106.40 | ||
12 | Pt 195.09 | ||
13 | end AtomTypes | ||
14 | |||
15 | begin EAMAtomTypes | ||
16 | Au Au.u3.funcfl | ||
17 | Ag Ag.u3.funcfl | ||
18 | Cu Cu.u3.funcfl | ||
19 | Ni Ni.u3.funcfl | ||
20 | Pd Pd.u3.funcfl | ||
21 | Pt Pt.u3.funcfl | ||
22 | end EAMAtomTypes |