36 lines
899 B
Plaintext
36 lines
899 B
Plaintext
### LAMMPS input file
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units metal
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dimension 3
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boundary p p p
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atom_style charge
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read_data data.NaPO3
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pair_style hybrid/overlay coul/dsf 0.2 12.0 table spline 20000 buck 7.0 nb3b/screened
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pair_coeff * * coul/dsf
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pair_coeff 1 3 table Table_NP.dat Pair_P-O 7.0
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pair_coeff 2 3 table Table_NP.dat Pair_Na-O 7.0
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pair_coeff 3 3 table Table_NP.dat Pair_O-O 7.0
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# pair Buckingham
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pair_coeff 1 1 buck 5.093669 0.905598 0.0
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# shrm
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pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O
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neighbor 1.0 bin
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neigh_modify every 10 delay 10 check no
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timestep 0.002
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thermo 100
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thermo_style custom step density lx press pe evdwl ecoul temp
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#dump 2 all custom 10000 NaPO3-melt.lammpstrj id type element x y z
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#dump_modify 2 element P Na O
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variable temp equal 2500
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fix 1 all npt temp ${temp} ${temp} $(100*dt) iso 1 1 $(1000*dt)
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run 1000
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