35 lines
1.1 KiB
Plaintext
35 lines
1.1 KiB
Plaintext
units metal
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dimension 3
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boundary p p p
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atom_style atomic
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lattice hcp 2.995 origin 0.5 0.5 0.5
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region whole block 0 4 0 2 0 1.94 units lattice
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create_box 2 whole
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create_atoms 2 box
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timestep 0.001
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set group all type 1
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set group all type/fraction 2 0.10 486
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pair_style rann
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pair_coeff * * TiZr_2.rann Ti Zr
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velocity all create 300 12345 mom yes rot no loop geom
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compute peratom all pe/atom
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#dump 1 all custom 10 rann.dump id type x y z c_peratom
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#dump_modify 1 element Ti Zr
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thermo 25
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thermo_style custom step lx ly lz press pxx pyy pzz pxy pxz pyz pe temp
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fix 1 all box/relax aniso 0.0
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min_style cg
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minimize 1.0e-10 1.0e-10 250 1000
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unfix 1
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#write_restart TiZr.min
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#-------------------------EQUILIBRATION--------------------------------
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fix 1 all npt temp 300 300 0.1 aniso 0 0 1
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run 250
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unfix 1
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