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  • 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
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examples/streitz/in.streitz.ewald
 
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# 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