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Viewing changes to examples/USER/quip/sw_example.xml

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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