75 lines
1.9 KiB
Plaintext
75 lines
1.9 KiB
Plaintext
# bulk Ti lattice
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable yy equal 20*$y
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variable zz equal 20*$z
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units metal
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atom_style atomic
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variable a equal 2.28806
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variable covera equal 1.58111
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variable sqrt3 equal sqrt(3.)
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variable theta equal PI/2.
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variable cos_theta equal cos(${theta})
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variable sin_theta equal sin(${theta})
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variable Dx equal 1.
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variable Dy equal ${covera}
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variable Dz equal sqrt(3.)
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lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} &
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basis 0.0 0.0 0.0 &
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basis 0.5 0.5 0.0 &
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basis 0.5 0.833333 0.5 &
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basis 0.0 0.333333 0.5 &
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orient x 1 0 0 &
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orient y 0 ${cos_theta} ${sin_theta} &
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orient z 0 -${sin_theta} ${cos_theta} &
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spacing ${Dx} ${Dy} ${Dz} &
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origin 0.25 0.25 0.15
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variable Xlo equal -round(90./(${a}*${Dx}))
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variable Xhi equal round(90./(${a}*${Dx}))
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variable Ylo equal -round(90./(${a}*${Dy}))
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variable Yhi equal round(90./(${a}*${Dy}))
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variable Zlo equal -round(30./(${a}*${Dz}))
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variable Zhi equal round(30./(${a}*${Dz}))
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region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
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boundary p p p
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create_box 1 box
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create_atoms 1 box
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pair_style meam/sw/spline
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pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
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mass * 47.90
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velocity all create 300.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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thermo 1
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thermo_style custom step vol etotal press pxx pyy pxz
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thermo_modify format 2 %14.8f
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thermo_modify format 3 %14.8f
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thermo_modify format 4 %14.8f
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thermo_modify format 5 %14.8f
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thermo_modify format 6 %14.8f
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thermo_modify format 7 %14.8f
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timestep 0.002
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thermo 10
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run 20000
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