70 lines
1.5 KiB
Plaintext
70 lines
1.5 KiB
Plaintext
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units metal
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kim_style init ex_sim_model_Si_mod_tersoff
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atom_style atomic
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atom_modify map array
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boundary p p p
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# temperatures
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variable tlo equal 1800.0
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variable thi equal 2400.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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lattice custom $a &
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a1 1.0 0.0 0.0 &
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a2 0.0 1.0 0.0 &
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a3 0.0 0.0 1.0 &
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basis 0.0 0.0 0.0 &
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basis 0.0 0.5 0.5 &
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basis 0.5 0.0 0.5 &
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basis 0.5 0.5 0.0 &
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basis 0.25 0.25 0.25 &
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basis 0.25 0.75 0.75 &
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basis 0.75 0.25 0.75 &
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basis 0.75 0.75 0.25
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region myreg block 0 4 &
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0 4 &
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0 4
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create_box 1 myreg
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create_atoms 1 region myreg
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mass 1 28.06
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group Si type 1
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velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
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# make a vacancy
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group del id 300
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delete_atoms group del
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kim_style define NULL Si
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thermo 10
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fix 1 all nve
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fix 2 all langevin ${thi} ${thi} 0.1 48278
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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