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// PHYSICAL REVIEW B 59 (5): 3468-3473 FEB 1 1999 |
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|
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begin Options |
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< |
Name "SCQSC" |
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< |
DistanceMixingRule "Arithmetic" |
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< |
EnergyMixingRule "Geometric" |
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> |
Name SCQSC |
| 7 |
> |
DistanceMixingRule Arithmetic |
| 8 |
> |
EnergyMixingRule Geometric |
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|
// energy unit are eV. Convert to kcal/mol |
| 10 |
< |
EnergyUnitScaling 0.02306054 |
| 10 |
> |
MetallicEnergyUnitScaling 23.0605423 |
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|
end Options |
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|
| 13 |
|
|
| 14 |
< |
begin AtomTypes |
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> |
begin BaseAtomTypes |
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|
//Name mass(amu) |
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|
Ni 58.710 |
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|
Cu 63.550 |
| 21 |
|
Ir 192.217 |
| 22 |
|
Pt 195.09 |
| 23 |
|
Au 196.97 |
| 24 |
< |
end AtomTypes |
| 24 |
> |
end BaseAtomTypes |
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|
|
| 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 |
