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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9027 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-10-26 23:31:09 +00:00
parent e56f184f27
commit fbc3f58a05
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33
examples/USER/misc/meam_sw_spline/Si/bcc.in Normal file
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# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.245 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

37
examples/USER/misc/meam_sw_spline/Si/bcc_relax.in Normal file
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# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.2488516
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.238 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

34
examples/USER/misc/meam_sw_spline/Si/dc.in Normal file
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# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A"
print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0

38
examples/USER/misc/meam_sw_spline/Si/dc_relax.in Normal file
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# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.43
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A"
print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0

45
examples/USER/misc/meam_sw_spline/Si/energy_conservation.meam.sw.in Normal file
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# bulk Si lattice
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_style atomic
lattice diamond 5.431
region box block 0 20 0 20 0 20
boundary p p p
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
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

34
examples/USER/misc/meam_sw_spline/Si/fcc.in Normal file
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.288 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.147 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

38
examples/USER/misc/meam_sw_spline/Si/fcc_relax.in Normal file
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.309793856093661
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.289 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.137 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

40
examples/USER/misc/meam_sw_spline/Si/hcp_relax.in Normal file
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# Si hcp
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
variable atmVol equal vol/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.290 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.925 A"
print "Atomic volume ${atmVol} A^3"
print "c/a ratio: ${c_to_a}"
print "Reference c/a ratio: 1.633"
print "===================================================="
#dump 1 all custom 1 hcp.dump id type x y z fx fy fz
#run 0

34
examples/USER/misc/meam_sw_spline/Si/sc.in Normal file
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0

38
examples/USER/misc/meam_sw_spline/Si/sc_relax.in Normal file
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# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

27
examples/USER/misc/meam_sw_spline/Si/single_atom.in Normal file
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# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0

27
examples/USER/misc/meam_sw_spline/Ti/alpha.in Normal file
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# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.831 eV/atom"
print "===================================================="
#dump 1 all custom 1 alpha.dump id type x y z fx fy fz
#run 0

38
examples/USER/misc/meam_sw_spline/Ti/alpha_relaxation.in Normal file
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# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.831 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.9304 A"
print "C/A ratio: ${c_to_a}"
print "Reference c/a ratio: 1.596"
print "===================================================="
#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz
#run 0

27
examples/USER/misc/meam_sw_spline/Ti/beta.in Normal file
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# Ti beta phase (bcc)
units metal
boundary p p p
atom_style atomic
lattice bcc 3.27169
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.720 eV/atom"
print "===================================================="
#dump 1 all custom 1 beta.dump id type x y z fx fy fz
#run 0

74
examples/USER/misc/meam_sw_spline/Ti/energy_conservation.meam.sw.in Normal file
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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

28
examples/USER/misc/meam_sw_spline/Ti/fcc.in Normal file
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# Ti fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147029
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.792 eV/atom"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

28
examples/USER/misc/meam_sw_spline/Ti/hexagonal.in Normal file
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# Ti omega phase (hexagonal)
units metal
boundary p p p
atom_style atomic
lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.435 eV/atom"
print "===================================================="
#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz
#run 0

27
examples/USER/misc/meam_sw_spline/Ti/omega.in Normal file
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# Ti omega phase
units metal
boundary p p p
atom_style atomic
lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.836 eV/atom"
print "===================================================="
#dump 1 all custom 1 omega.dump id type x y z fx fy fz
#run 0

27
examples/USER/misc/meam_sw_spline/Ti/single_atom.in Normal file
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# Ti single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0