44 lines
1007 B
Plaintext
44 lines
1007 B
Plaintext
#CTIP potential for NiO
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#Contributing author: Gabriel Plummer (NASA)
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#Initialize
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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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#Create Structure
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read_data data.ctip
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#Define Charges
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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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#Define Potential
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pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
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pair_coeff * * eam/fs NiO.eam.fs Ni O
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pair_coeff * * coul/ctip NiO.ctip Ni O
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fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
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#Setup
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timestep 0.001
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thermo 100
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thermo_style custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
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#Minimization
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fix relax all box/relax iso 0
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minimize 1e-10 1e-10 100000 100000
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unfix relax
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#Dynamics
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reset_timestep 0
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variable T equal 1000
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variable rnd equal round(random(0,999,${T}))
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velocity all create ${T} ${rnd} mom yes rot yes
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fix npt all npt temp ${T} ${T} 0.1 iso 0 0 1
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run 1000
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