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lammps/examples/USER/quip/sw_example.xml
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sw_example.xml
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<SW_params n_types="3" label="PRB_31_plus_H_Ge">
<comment> Stillinger and Weber, Phys. Rev. B 31 p 5262 (1984), extended for other elements. Ge and Si-Ge from Ethier and Lewis '92 </comment>
<per_type_data type="1" atomic_num="1" />
<per_type_data type="2" atomic_num="14" />
<per_type_data type="3" atomic_num="32" />
<per_pair_data atnum_i="1" atnum_j="1" AA="0.0" BB="0.0"
p="0" q="0" a="1.0" sigma="1.0" eps="0.0" />
<per_pair_data atnum_i="1" atnum_j="14" AA="8.581214" BB="0.0327827"
p="4" q="0" a="1.25" sigma="2.537884" eps="2.1672" />
<per_pair_data atnum_i="14" atnum_j="14" AA="7.049556277" BB="0.6022245584"
p="4" q="0" a="1.80" sigma="2.0951" eps="2.1675" />
<!-- pair data for Ge and Si-Ge -->
<per_pair_data atnum_i="32" atnum_j="32" AA="7.049556277" BB="0.6022245584"
p="4" q="0" a="1.80" sigma="2.181" eps="1.92590365783410138248" />
<per_pair_data atnum_i="14" atnum_j="32" AA="7.049556277" BB="0.6022245584"
p="4" q="0" a="1.80" sigma="2.138" eps="2.04313391101890694121" />
<!-- triplet terms: atnum_c is the center atom, neighbours j and k -->
<per_triplet_data atnum_c="1" atnum_j="1" atnum_k="1"
lambda="21.0" gamma="1.20" eps="2.1675" />
<per_triplet_data atnum_c="1" atnum_j="1" atnum_k="14"
lambda="21.0" gamma="1.20" eps="2.1675" />
<per_triplet_data atnum_c="1" atnum_j="14" atnum_k="14"
lambda="21.0" gamma="1.20" eps="2.1675" />
<per_triplet_data atnum_c="14" atnum_j="1" atnum_k="1"
lambda="21.0" gamma="1.20" eps="2.1675" />
<per_triplet_data atnum_c="14" atnum_j="1" atnum_k="14"
lambda="21.0" gamma="1.20" eps="2.1675" />
<per_triplet_data atnum_c="14" atnum_j="14" atnum_k="14"
lambda="21.0" gamma="1.20" eps="2.1675" />
<!-- triplet data for Ge and Si-Ge -->
<per_triplet_data atnum_c="14" atnum_j="14" atnum_k="32"
lambda="23.1" gamma="1.20" eps="2.10444772465437788017" />
<per_triplet_data atnum_c="14" atnum_j="32" atnum_k="32"
lambda="25.5" gamma="1.20" eps="2.04326828917050691242" />
<per_triplet_data atnum_c="32" atnum_j="14" atnum_k="14"
lambda="25.5" gamma="1.20" eps="2.04326828917050691242" />
<per_triplet_data atnum_c="32" atnum_j="14" atnum_k="32"
lambda="28.1" gamma="1.20" eps="1.98396169354838709676" />
<per_triplet_data atnum_c="32" atnum_j="32" atnum_k="32"
lambda="31.0" gamma="1.20" eps="1.92590365783410138247" />
</SW_params>
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