| 6 |
|
DistanceMixingRule Geometric |
| 7 |
|
EnergyMixingRule Geometric |
| 8 |
|
// energy unit are eV. Convert to kcal/mol |
| 9 |
< |
EnergyUnitScaling 0.02306054 |
| 10 |
< |
CutoffPolicy MIX |
| 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 0.0015714 39.755 6.0 9.0 3.52 |
| 34 |
< |
Cu 0.0012386 39.755 6.0 9.0 3.61 |
| 35 |
< |
Rh 0.00049371 145.658 6.0 12.0 3.80 |
| 36 |
< |
Pd 0.00041790 108.526 7.0 12.0 3.89 |
| 37 |
< |
Ag 0.00025415 145.658 6.0 12.0 4.09 |
| 38 |
< |
Ir 0.00024489 337.831 6.0 14.0 3.84 |
| 39 |
< |
Pt 0.0019835 34.428 8.0 10.0 3.92 |
| 40 |
< |
Au 0.0012794 34.428 8.0 10.0 4.08 |
| 41 |
< |
Pb 0.00055772 45.882 7.0 10.0 4.95 |
| 42 |
< |
Al 0.0033307 16.460 6.0 7.0 4.05 |
| 33 |
> |
Ni 0.015714 39.755 6.0 9.0 3.52 |
| 34 |
> |
Cu 0.012386 39.755 6.0 9.0 3.61 |
| 35 |
> |
Rh 0.0049371 145.658 6.0 12.0 3.80 |
| 36 |
> |
Pd 0.0041790 108.526 7.0 12.0 3.89 |
| 37 |
> |
Ag 0.0025415 145.658 6.0 12.0 4.09 |
| 38 |
> |
Ir 0.0024489 337.831 6.0 14.0 3.84 |
| 39 |
> |
Pt 0.019835 34.428 8.0 10.0 3.92 |
| 40 |
> |
Au 0.012896 34.428 8.0 10.0 4.08 |
| 41 |
> |
Pb 0.0055772 45.882 7.0 10.0 4.95 |
| 42 |
> |
Al 0.033307 16.460 6.0 7.0 4.05 |
| 43 |
|
end SCAtomTypes |
