6 |
|
DistanceMixingRule Geometric |
7 |
|
EnergyMixingRule Geometric |
8 |
|
// energy unit are eV. Convert to kcal/mol |
9 |
< |
EnergyUnitScaling 23.060523 |
9 |
> |
EnergyUnitScaling 23.0605423 |
10 |
|
cutoffPolicy MIX |
11 |
|
end Options |
12 |
|
|
27 |
|
|
28 |
|
begin SCAtomTypes |
29 |
|
// Name epsilon(eV) c m n alpha(angstroms) |
30 |
< |
Ni 0.0015714 39.755 6.0 9.0 3.52 |
31 |
< |
Cu 0.0012386 39.755 6.0 9.0 3.61 |
32 |
< |
Rh 0.00049371 145.658 6.0 12.0 3.80 |
33 |
< |
Pd 0.00041790 108.526 7.0 12.0 3.89 |
34 |
< |
Ag 0.00025415 145.658 6.0 12.0 4.09 |
35 |
< |
Ir 0.00024489 337.831 6.0 14.0 3.84 |
36 |
< |
Pt 0.0019835 34.428 8.0 10.0 3.92 |
37 |
< |
Au 0.0012794 34.428 8.0 10.0 4.08 |
38 |
< |
Pb 0.00055772 45.882 7.0 10.0 4.95 |
39 |
< |
Al 0.0033307 16.460 6.0 7.0 4.05 |
30 |
> |
Ni 0.015714 39.755 6.0 9.0 3.52 |
31 |
> |
Cu 0.012386 39.755 6.0 9.0 3.61 |
32 |
> |
Rh 0.0049371 145.658 6.0 12.0 3.80 |
33 |
> |
Pd 0.0041790 108.526 7.0 12.0 3.89 |
34 |
> |
Ag 0.0025415 145.658 6.0 12.0 4.09 |
35 |
> |
Ir 0.0024489 337.831 6.0 14.0 3.84 |
36 |
> |
Pt 0.019835 34.428 8.0 10.0 3.92 |
37 |
> |
Au 0.012896 34.428 8.0 10.0 4.08 |
38 |
> |
Pb 0.0055772 45.882 7.0 10.0 4.95 |
39 |
> |
Al 0.033307 16.460 6.0 7.0 4.05 |
40 |
|
end SCAtomTypes |