2010-08-20 08:22:52 +08:00
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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.m-HfO2
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#read_data data.t-HfO2
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#read_data data.c-HfO2
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2010-08-31 04:20:28 +08:00
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2010-08-20 08:22:52 +08:00
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mass 1 178.0
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2010-08-31 04:20:28 +08:00
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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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mass 2 16.00
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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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2010-08-20 08:22:52 +08:00
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pair_style comb
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pair_coeff * * ffield.comb Hf O
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neighbor 0.5 bin
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neigh_modify every 10 delay 10 check yes
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timestep 0.00020
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2010-08-31 04:20:28 +08:00
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
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thermo_modify norm yes
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2010-08-20 08:22:52 +08:00
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fix 1 all nvt temp 300.0 300.0 0.1
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2010-08-31 04:20:28 +08:00
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thermo 1
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run 1
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2010-08-31 04:47:47 +08:00
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fix 2 all qeq/comb 1 0.003 file fq.out
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2010-08-31 04:20:28 +08:00
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run 5
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2010-08-20 08:22:52 +08:00
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2010-08-31 04:20:28 +08:00
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unfix 1
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fix 1 all box/relax aniso 0.0 vmax 0.0002
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2014-01-31 06:05:47 +08:00
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# should minimize to higher tolerance in practice
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#minimize 1.0e-12 1.0e-18 1000 10000
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minimize 1.0e-4 1.0e-6 1000 10000
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2010-08-31 04:20:28 +08:00
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min_modify dmax 0.005 line quadratic
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2010-08-20 08:22:52 +08:00
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2012-01-13 03:03:12 +08:00
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#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 element Hf O
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2014-01-08 05:29:23 +08:00
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#dump 2 all image 10 image.*.jpg element element &
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2012-01-13 03:03:12 +08:00
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# axes yes 0.8 0.02 view 60 -30
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2014-01-08 05:29:23 +08:00
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#dump_modify 2 pad 2 element Hf O
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#dump 3 all movie 10 movie.mpg element element &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 2 element Hf O
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2012-01-13 03:03:12 +08:00
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2010-08-20 08:22:52 +08:00
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velocity all create 300.1 2398378
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run 10
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