33 lines
681 B
Plaintext
33 lines
681 B
Plaintext
# HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K
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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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mass 1 178.0
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mass 2 16.0
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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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fix 1 all nvt temp 300.0 300.0 0.1
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fix 2 all qeq/comb 1 0.003
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dump 1 all cfg 100 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
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dump_modify 1 append yes element Hf O
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
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thermo_modify norm yes
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velocity all create 300.1 2398378
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thermo 1
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run 10
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