| 2 |
|
// Useing the quantum corrections due to Kimura, Qi, Cagin and Goddard. For example see |
| 3 |
|
// PHYSICAL REVIEW B 59 (5): 3468-3473 FEB 1 1999 |
| 4 |
|
|
| 5 |
+ |
begin Options |
| 6 |
+ |
Name SCQSC |
| 7 |
+ |
DistanceMixingRule Arithmetic |
| 8 |
+ |
EnergyMixingRule Geometric |
| 9 |
+ |
// energy unit are eV. Convert to kcal/mol |
| 10 |
+ |
EnergyUnitScaling 23.0605423 |
| 11 |
+ |
end Options |
| 12 |
+ |
|
| 13 |
+ |
|
| 14 |
|
begin AtomTypes |
| 15 |
|
//Name mass(amu) |
| 16 |
|
Ni 58.710 |
| 26 |
|
|
| 27 |
|
begin SCAtomTypes |
| 28 |
|
// Name epsilon(eV) c m n alpha(angstroms) |
| 29 |
< |
Ni 0.00073767 84.745 5.0 10.0 3.5157 |
| 30 |
< |
Cu 0.00057921 84.843 5.0 10.0 3.6030 |
| 31 |
< |
Rh 0.00024612 305.499 5.0 13.0 3.7984 |
| 32 |
< |
Pd 0.00032864 148.205 6.0 12.0 3.8813 |
| 33 |
< |
Ag 0.00039450 96.524 6.0 11.0 4.0691 |
| 34 |
< |
Ir 0.00037674 224.815 6.0 13.0 3.8344 |
| 35 |
< |
Pt 0.00097894 71.336 7.0 11.0 3.9163 |
| 36 |
< |
Au 0.00078052 53.581 8.0 11.0 4.0651 |
| 29 |
> |
Ni 0.0073767 84.745 5.0 10.0 3.5157 |
| 30 |
> |
Cu 0.0057921 84.843 5.0 10.0 3.6030 |
| 31 |
> |
Rh 0.0024612 305.499 5.0 13.0 3.7984 |
| 32 |
> |
Pd 0.0032864 148.205 6.0 12.0 3.8813 |
| 33 |
> |
Ag 0.0039450 96.524 6.0 11.0 4.0691 |
| 34 |
> |
Ir 0.0037674 224.815 6.0 13.0 3.8344 |
| 35 |
> |
Pt 0.0097894 71.336 7.0 11.0 3.9163 |
| 36 |
> |
Au 0.0078052 53.581 8.0 11.0 4.0651 |
| 37 |
|
end SCAtomTypes |
