mirror of https://github.com/lammps/lammps.git
add quip SW potential file and corresponding unit test
This commit is contained in:
Axel Kohlmeyer
parent
8a4820a033
commit
03f6244fef
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<!-- UNITS: metal DATE: 2015-02-24 CITATION: Stillinger and Weber, Phys. Rev. B 31 p 5262 (1984), extended for other elements. Ge and Si-Ge from Ethier and Lewis '92 -->
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<SW_params n_types="3" label="PRB_31_plus_H_Ge">
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<comment> UNITS: metal DATE: 2015-02-24 CITATION: 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>
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@ -0,0 +1,156 @@
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---
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lammps_version: 2 Jul 2021
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date_generated: Tue Jul 20 18:41:14 2021
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epsilon: 1e-14
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skip_tests:
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prerequisites: ! |
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pair quip
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
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post_commands: ! ""
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input_file: in.manybody
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pair_style: quip
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pair_coeff: ! |
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* * SiGeH.sw.quip "IP SW" 14 14 14 14 32 32 32 1
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extract: ! ""
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natoms: 64
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init_vdwl: -204.71229969499666
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init_coul: 0
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init_stress: ! |-
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-1.9202136915068479e+01 -2.1732084236971119e+01 -1.5947889698407733e+01 -2.0344103901124697e+01 2.6514974031811064e+01 -8.5740563839910671e+00
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init_forces: ! |2
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|
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|
||||
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run_vdwl: -204.73420533760702
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run_coul: 0
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run_stress: ! |-
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-1.9257573681115801e+01 -2.1824734491078338e+01 -1.5966295244733050e+01 -2.0223989198765299e+01 2.6433347914742896e+01 -8.4408938820352564e+00
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run_forces: ! |2
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||||
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||||
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|
||||
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|
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|
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|
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
62 -5.0937221209269934e+00 4.4393733833011018e+00 -2.4028325802946653e+00
|
||||
63 3.3681478188917127e+00 -6.0178613722621579e+00 7.8216064365312743e-01
|
||||
64 5.9691266620979178e-02 8.6719828885410633e-02 -2.1702255262818841e+00
|
||||
...
|
||||
Loading…
Reference in New Issue