6 |
|
DistanceMixingRule Geometric |
7 |
|
EnergyMixingRule Geometric |
8 |
|
// energy unit are eV. Convert to kcal/mol |
9 |
< |
EnergyUnitScaling 23.0605423 |
9 |
> |
MetallicEnergyUnitScaling 23.0605423 |
10 |
|
cutoffPolicy MIX |
11 |
|
end Options |
12 |
|
|
13 |
< |
begin AtomTypes |
13 |
> |
begin BaseAtomTypes |
14 |
|
//Name mass(amu) |
15 |
|
Ni 58.710 |
16 |
|
Cu 63.550 |
22 |
|
Au 196.97 |
23 |
|
Pb 207.2 |
24 |
|
Al 26.981538 |
25 |
< |
end AtomTypes |
25 |
> |
end BaseAtomTypes |
26 |
|
|
27 |
+ |
begin AtomTypes |
28 |
|
|
29 |
+ |
end AtomTypes |
30 |
+ |
|
31 |
|
begin SCAtomTypes |
32 |
|
// Name epsilon(eV) c m n alpha(angstroms) |
33 |
|
Ni 0.015714 39.755 6.0 9.0 3.52 |