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