From fbc3f58a054afac1f65a39b50fda1ed8ea40ff48 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 26 Oct 2012 23:31:09 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9027 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/misc/meam_sw_spline/Si/bcc.in | 33 +++++++++ .../USER/misc/meam_sw_spline/Si/bcc_relax.in | 37 ++++++++++ examples/USER/misc/meam_sw_spline/Si/dc.in | 34 +++++++++ .../USER/misc/meam_sw_spline/Si/dc_relax.in | 38 ++++++++++ .../Si/energy_conservation.meam.sw.in | 45 +++++++++++ examples/USER/misc/meam_sw_spline/Si/fcc.in | 34 +++++++++ .../USER/misc/meam_sw_spline/Si/fcc_relax.in | 38 ++++++++++ .../USER/misc/meam_sw_spline/Si/hcp_relax.in | 40 ++++++++++ examples/USER/misc/meam_sw_spline/Si/sc.in | 34 +++++++++ .../USER/misc/meam_sw_spline/Si/sc_relax.in | 38 ++++++++++ .../misc/meam_sw_spline/Si/single_atom.in | 27 +++++++ examples/USER/misc/meam_sw_spline/Ti/alpha.in | 27 +++++++ .../meam_sw_spline/Ti/alpha_relaxation.in | 38 ++++++++++ examples/USER/misc/meam_sw_spline/Ti/beta.in | 27 +++++++ .../Ti/energy_conservation.meam.sw.in | 74 +++++++++++++++++++ examples/USER/misc/meam_sw_spline/Ti/fcc.in | 28 +++++++ .../USER/misc/meam_sw_spline/Ti/hexagonal.in | 28 +++++++ examples/USER/misc/meam_sw_spline/Ti/omega.in | 27 +++++++ .../misc/meam_sw_spline/Ti/single_atom.in | 27 +++++++ 19 files changed, 674 insertions(+) create mode 100644 examples/USER/misc/meam_sw_spline/Si/bcc.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/bcc_relax.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/dc.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/dc_relax.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/energy_conservation.meam.sw.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/fcc.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/fcc_relax.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/hcp_relax.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/sc.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/sc_relax.in create mode 100644 examples/USER/misc/meam_sw_spline/Si/single_atom.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/alpha.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/alpha_relaxation.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/beta.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/energy_conservation.meam.sw.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/fcc.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/hexagonal.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/omega.in create mode 100644 examples/USER/misc/meam_sw_spline/Ti/single_atom.in diff --git a/examples/USER/misc/meam_sw_spline/Si/bcc.in b/examples/USER/misc/meam_sw_spline/Si/bcc.in new file mode 100644 index 0000000000..03ac20a024 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/bcc.in @@ -0,0 +1,33 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/bcc_relax.in b/examples/USER/misc/meam_sw_spline/Si/bcc_relax.in new file mode 100644 index 0000000000..12299d7629 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/bcc_relax.in @@ -0,0 +1,37 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/dc.in b/examples/USER/misc/meam_sw_spline/Si/dc.in new file mode 100644 index 0000000000..8807dcfd74 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/dc.in @@ -0,0 +1,34 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/dc_relax.in b/examples/USER/misc/meam_sw_spline/Si/dc_relax.in new file mode 100644 index 0000000000..7d74be796b --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/dc_relax.in @@ -0,0 +1,38 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/energy_conservation.meam.sw.in b/examples/USER/misc/meam_sw_spline/Si/energy_conservation.meam.sw.in new file mode 100644 index 0000000000..2babed50c8 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/energy_conservation.meam.sw.in @@ -0,0 +1,45 @@ +# 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 + diff --git a/examples/USER/misc/meam_sw_spline/Si/fcc.in b/examples/USER/misc/meam_sw_spline/Si/fcc.in new file mode 100644 index 0000000000..21d5247b31 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/fcc.in @@ -0,0 +1,34 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/fcc_relax.in b/examples/USER/misc/meam_sw_spline/Si/fcc_relax.in new file mode 100644 index 0000000000..f6e967df06 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/fcc_relax.in @@ -0,0 +1,38 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/hcp_relax.in b/examples/USER/misc/meam_sw_spline/Si/hcp_relax.in new file mode 100644 index 0000000000..4944dbec03 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/hcp_relax.in @@ -0,0 +1,40 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/sc.in b/examples/USER/misc/meam_sw_spline/Si/sc.in new file mode 100644 index 0000000000..8c14be356c --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/sc.in @@ -0,0 +1,34 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/sc_relax.in b/examples/USER/misc/meam_sw_spline/Si/sc_relax.in new file mode 100644 index 0000000000..6fea88a931 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/sc_relax.in @@ -0,0 +1,38 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Si/single_atom.in b/examples/USER/misc/meam_sw_spline/Si/single_atom.in new file mode 100644 index 0000000000..8ed7c7ae4e --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Si/single_atom.in @@ -0,0 +1,27 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Ti/alpha.in b/examples/USER/misc/meam_sw_spline/Ti/alpha.in new file mode 100644 index 0000000000..5f1c79736d --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/alpha.in @@ -0,0 +1,27 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Ti/alpha_relaxation.in b/examples/USER/misc/meam_sw_spline/Ti/alpha_relaxation.in new file mode 100644 index 0000000000..726ef3b693 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/alpha_relaxation.in @@ -0,0 +1,38 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Ti/beta.in b/examples/USER/misc/meam_sw_spline/Ti/beta.in new file mode 100644 index 0000000000..8569d7f380 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/beta.in @@ -0,0 +1,27 @@ +# 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: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.720 eV/atom" +print "====================================================" + +#dump 1 all custom 1 beta.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/USER/misc/meam_sw_spline/Ti/energy_conservation.meam.sw.in b/examples/USER/misc/meam_sw_spline/Ti/energy_conservation.meam.sw.in new file mode 100644 index 0000000000..1816dc0dee --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/energy_conservation.meam.sw.in @@ -0,0 +1,74 @@ +# bulk Ti lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$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 + diff --git a/examples/USER/misc/meam_sw_spline/Ti/fcc.in b/examples/USER/misc/meam_sw_spline/Ti/fcc.in new file mode 100644 index 0000000000..a40cb1acdc --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/fcc.in @@ -0,0 +1,28 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Ti/hexagonal.in b/examples/USER/misc/meam_sw_spline/Ti/hexagonal.in new file mode 100644 index 0000000000..1487b06e8c --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/hexagonal.in @@ -0,0 +1,28 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Ti/omega.in b/examples/USER/misc/meam_sw_spline/Ti/omega.in new file mode 100644 index 0000000000..8e19c6a208 --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/omega.in @@ -0,0 +1,27 @@ +# 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 + + diff --git a/examples/USER/misc/meam_sw_spline/Ti/single_atom.in b/examples/USER/misc/meam_sw_spline/Ti/single_atom.in new file mode 100644 index 0000000000..65243de23c --- /dev/null +++ b/examples/USER/misc/meam_sw_spline/Ti/single_atom.in @@ -0,0 +1,27 @@ +# 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 + +