26 lines
677 B
Plaintext
26 lines
677 B
Plaintext
# general triclinic box for bcc lattice primitive cell
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lattice custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5 &
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basis 0.0 0.0 0.0 triclinic/general
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create_box 1 NULL 0 1 0 1 0 1
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create_atoms 1 box
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mass * 1.0
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write_data tmp.data.bcc.primitive triclinic/general
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pair_style lj/cut 1.1
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pair_coeff * * 1.0 1.0
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neighbor 0.0 bin
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thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
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cvecx cvecy cvecz pxx pyy pzz vol
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thermo_modify triclinic/general yes
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dump 1 all custom 100 tmp.dump.bcc.primitive id type x y z
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dump_modify 1 triclinic/general yes
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run 0
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