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51 lines
1.4 KiB
Plaintext
51 lines
1.4 KiB
Plaintext
# Streitz-Mintmire potential with alpha-alumina
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# option to use with Ewald or Wolf sum
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# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
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# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
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# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.streitz
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group type1 type 1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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group type2 type 2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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variable qcat equal 2.8
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variable qani equal -${qcat}*count(type1)/count(type2)
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set group type1 charge ${qcat}
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set group type2 charge ${qani}
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variable qsum equal count(type1)*c_q1+count(type2)*c_q2
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# Ewald sum for coul/streitz
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pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
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kspace_style ewald 1e-6
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# Wolf sum for coul/streitz
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#pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
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pair_coeff * * coul/streitz AlO.streitz Al O
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pair_coeff * * eam/alloy AlO.eam.alloy Al O
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neighbor 1.0 bin
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neigh_modify every 10 delay 0 check yes
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timestep 0.0004
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thermo_style custom step temp etotal pe evdwl ecoul elong &
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c_q1 c_q2 v_qsum press spcpu
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thermo_modify norm yes
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thermo 10
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velocity all create 300.0 42128
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fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
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fix 2 all nve
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run 100
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