diff --git a/examples/SPIN/gneb_bfo/Si.sw b/examples/SPIN/gneb_bfo/Si.sw deleted file mode 100644 index db4be100ef..0000000000 --- a/examples/SPIN/gneb_bfo/Si.sw +++ /dev/null @@ -1,18 +0,0 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985) -# Stillinger-Weber parameters for various elements and mixtures -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# these entries are in LAMMPS "metal" units: -# epsilon = eV; sigma = Angstroms -# other quantities are unitless - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol - -# Here are the original parameters in metal units, for Silicon from: -# -# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985) -# - -Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333 - 7.049556277 0.6022245584 4.0 0.0 0.0 diff --git a/examples/SPIN/gneb_bfo/final.hop1 b/examples/SPIN/gneb_bfo/final.hop1 deleted file mode 100644 index 338e674a9c..0000000000 --- a/examples/SPIN/gneb_bfo/final.hop1 +++ /dev/null @@ -1,2 +0,0 @@ -1 -412 14.0 20.5 0 diff --git a/examples/SPIN/gneb_bfo/final.iron_spin_data b/examples/SPIN/gneb_bfo/final.iron_spin_data deleted file mode 100644 index b337bac188..0000000000 --- a/examples/SPIN/gneb_bfo/final.iron_spin_data +++ /dev/null @@ -1,82 +0,0 @@ -LAMMPS data file via write_data, version 4 Jan 2019, timestep = 0 - -32 atoms -1 atom types - -0.0000000000000000e+00 1.1465999999999999e+01 xlo xhi -0.0000000000000000e+00 1.1465999999999999e+01 ylo yhi -0.0000000000000000e+00 2.8664999999999998e+00 zlo zhi - -Masses - -1 55.845 - -Atoms # spin - -1 1 2.2000000000000002e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 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examples/SPIN/gneb_bfo/in.neb.spin_iron rename to examples/SPIN/gneb_bfo/in.gneb.iron diff --git a/examples/SPIN/gneb_bfo/in.neb.hop1 b/examples/SPIN/gneb_bfo/in.neb.hop1 deleted file mode 100644 index 6697330faa..0000000000 --- a/examples/SPIN/gneb_bfo/in.neb.hop1 +++ /dev/null @@ -1,67 +0,0 @@ -# 2d NEB surface simulation, hop from surface to become adatom -print "Test 1" - -dimension 2 -boundary p s p - -atom_style atomic -neighbor 0.3 bin -neigh_modify delay 5 -atom_modify map array sort 0 0.0 - -variable u uloop 20 - -# create geometry with flat surface - -lattice hex 0.9 -region box block 0 20 0 10 -0.25 0.25 - -#create_box 3 box -#create_atoms 1 box -#mass * 1.0 -#write_data initial.hop1 - -read_data ../examples/SPIN/gneb_bfo/initial.hop1 - -# LJ potentials - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 2.5 -pair_modify shift yes - -# initial minimization to relax surface - -minimize 1.0e-6 1.0e-4 1000 10000 -reset_timestep 0 - -# define groups - -region 1 block INF INF INF 1.25 INF INF -group lower region 1 -group mobile subtract all lower -set group lower type 2 - -timestep 0.05 - -# group of NEB atoms - either block or single atom ID 412 - -region surround block 10 18 17 20 0 0 units box -group nebatoms region surround -#group nebatoms id 412 -set group nebatoms type 3 -group nonneb subtract all nebatoms - -fix 1 lower setforce 0.0 0.0 0.0 -fix 2 nebatoms neb 1.0 parallel ideal -fix 3 all enforce2d - -thermo 100 - -#dump 1 nebatoms atom 10 dump.neb.$u -#dump 2 nonneb atom 10 dump.nonneb.$u - -# run NEB for 2000 steps or to force tolerance - -min_style quickmin - -neb 0.0 0.1 1000 1000 100 final ../examples/SPIN/gneb_bfo/final.hop1 diff --git a/examples/SPIN/gneb_bfo/in.neb.spin_iron_min b/examples/SPIN/gneb_bfo/in.neb.spin_iron_min deleted file mode 100644 index a38a8fbde5..0000000000 --- a/examples/SPIN/gneb_bfo/in.neb.spin_iron_min +++ /dev/null @@ -1,42 +0,0 @@ -# bcc iron in a 3d periodic box - -units metal -dimension 3 -boundary p p f - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -region box block 0.0 4.0 0.0 4.0 0.0 1.0 -#create_box 1 box -#create_atoms 1 box - -read_data ../examples/SPIN/gneb_bfo/initial.iron_spin - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 -#set group all spin 2.2 -1.0 0.0 0.0 - -pair_style spin/exchange 3.5 -pair_coeff * * exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 -fix 2 all langevin/spin 0.1 0.0 21 -fix 3 all neb/spin 1.0 -fix 4 all nve/spin lattice no -#parallel ideal - -timestep 0.0001 -thermo 100 - - -min_style spinmin -neb/spin 0.0 0.1 10 10 10 final ../examples/SPIN/gneb_bfo/final.iron_spin -#neb/spin 0.0 0.1 1000 1000 100 final ../examples/SPIN/gneb_bfo/final.iron_spin diff --git a/examples/SPIN/gneb_bfo/in.spin.bfo b/examples/SPIN/gneb_bfo/in.spin.bfo deleted file mode 100644 index e3c88b0f06..0000000000 --- a/examples/SPIN/gneb_bfo/in.spin.bfo +++ /dev/null @@ -1,56 +0,0 @@ -# layer sc iron atoms (in the [001] plane) in bismuth oxide - -clear -units metal -atom_style spin - -dimension 3 -boundary p p f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -create_atoms 1 box - -# setting mass, mag. moments, and interactions for bfo - -mass 1 1.0 - -set group all spin/random 11 2.50 - -#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 -pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 -pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 -pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice no - -timestep 0.0002 - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -#thermo_style custom step time v_magnorm v_emag temp etotal -thermo_style custom step time v_magnorm pe ke v_emag temp etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 2000 diff --git a/examples/SPIN/gneb_bfo/in.spin.dyna_iron b/examples/SPIN/gneb_bfo/in.spin.dyna_iron deleted file mode 100644 index 918819c816..0000000000 --- a/examples/SPIN/gneb_bfo/in.spin.dyna_iron +++ /dev/null @@ -1,53 +0,0 @@ -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary f f f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -region box block 0.0 4.0 0.0 4.0 0.0 1.0 -create_box 1 box -create_atoms 1 box - -#read_data ../examples/SPIN/gneb_bfo/initial.iron_spin - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 -set group all spin 2.2 -1.0 0.0 0.0 - -pair_style spin/exchange 3.5 -pair_coeff * * exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 -fix 2 all langevin/spin 300.0 0.01 21 -#fix 3 all neb/spin 1.0 -fix 3 all nve/spin lattice no -timestep 0.0001 - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magx equal c_out_mag[1] -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magx v_magnorm v_tmag temp v_emag ke pe etotal -thermo 100 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 10000 diff --git a/examples/SPIN/gneb_bfo/in.spin.iron b/examples/SPIN/gneb_bfo/in.spin.iron deleted file mode 100644 index 0c84845f5f..0000000000 --- a/examples/SPIN/gneb_bfo/in.spin.iron +++ /dev/null @@ -1,56 +0,0 @@ -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -region box block 0.0 4.0 0.0 4.0 0.0 1.0 -create_box 1 box -create_atoms 1 box - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin 2.2 1.0 0.0 0.0 -#velocity all create 100 4928459 rot yes dist gaussian - -pair_style spin/exchange 3.5 -pair_coeff * * exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 0 -write_data initial.iron_spin diff --git a/examples/SPIN/gneb_bfo/in.spin.single_spin b/examples/SPIN/gneb_bfo/in.spin.single_spin deleted file mode 100644 index 3a63c87b8c..0000000000 --- a/examples/SPIN/gneb_bfo/in.spin.single_spin +++ /dev/null @@ -1,57 +0,0 @@ -# bcc iron in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary f f f -#boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 2.8665 -region box block 0.0 1.0 0.0 1.0 0.0 1.0 -create_box 1 box -create_atoms 1 box - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin 2.2 0.0 0.0 1.0 -#velocity all create 100 4928459 rot yes dist gaussian - -pair_style spin/exchange 3.5 -pair_coeff * * exchange 3.4 0.0 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.01 0.0 1.0 0.0 anisotropy 0.005 0.0 0.0 1.0 -fix 2 all langevin/spin 50.0 0.1 21 - -fix 3 all nve/spin lattice no -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magz v_magnorm v_tmag temp v_emag ke pe etotal -thermo 100 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 50000 -write_data final.iron_spin diff --git a/examples/SPIN/gneb_bfo/in.spinmin.bfo b/examples/SPIN/gneb_bfo/in.spinmin.bfo new file mode 100644 index 0000000000..c048ac32c6 --- /dev/null +++ b/examples/SPIN/gneb_bfo/in.spinmin.bfo @@ -0,0 +1,83 @@ +# bcc iron in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +region box block 0.0 68.0 0.0 68.0 0.0 1.0 +create_box 1 box +create_atoms 1 box + +#read_data ../examples/SPIN/gneb_bfo/initial.iron_spin + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 +#set group all spin 2.5 -1.0 0.0 0.0 + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 2 all langevin/spin 0.1 0.0 21 +fix 3 all nve/spin lattice no +#fix 3 all neb/spin 1.0 +#fix 4 all nve/spin lattice no +#parallel ideal + +timestep 0.0001 +#thermo 10 + +#compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +#min_style spinmin +#minimize 1.0e-6 1.0e-6 1000 10000 +#minimize 1.0e-6 1.0e-6 10000 10000 +#minimize 1.0e-7 1.0e-7 10000 10000 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 50 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 200 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +#timestep 0.0001 +#run 1 +min_style spinmin +#minimize 1.0e-6 1.0e-6 1000 10000 +#minimize 1.0e-6 1.0e-6 10000 10000 +minimize 1.0e-8 1.0e-8 10000 1000 + +#write_dump all custom dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +#compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +#thermo 1 + +#neb/spin 0.0 0.1 10 10 10 final ../examples/SPIN/gneb_bfo/final.iron_spin +#neb/spin 0.0 0.1 1000 1000 100 final ../examples/SPIN/gneb_bfo/final.iron_spin diff --git a/examples/SPIN/gneb_bfo/in.spinmin.iron b/examples/SPIN/gneb_bfo/in.spinmin.iron new file mode 100644 index 0000000000..4439960390 --- /dev/null +++ b/examples/SPIN/gneb_bfo/in.spinmin.iron @@ -0,0 +1,71 @@ +# bcc iron in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 4.0 0.0 4.0 0.0 1.0 +create_box 1 box +create_atoms 1 box + +#read_data ../examples/SPIN/gneb_bfo/initial.iron_spin + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin/random 31 2.2 +#set group all spin 2.2 -1.0 0.0 0.0 + +pair_style spin/exchange 3.5 +pair_coeff * * exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 +fix 1 all precession/spin anisotropy 0.001 0.0 0.0 1.0 +fix 2 all langevin/spin 0.1 0.0 21 +fix 3 all nve/spin lattice no +#fix 3 all neb/spin 1.0 +#fix 4 all nve/spin lattice no +#parallel ideal + +timestep 0.0001 + +#min_style spinmin +#minimize 1.0e-6 1.0e-6 1000 10000 +#minimize 1.0e-8 1.0e-6 1000 10000 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 1 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +#timestep 0.0001 +#run 1 + +min_style spinmin +#minimize 1.0e-6 1.0e-6 1000 10000 +minimize 1.0e-8 1.0e-6 1000 10000 + + + +#neb/spin 0.0 0.1 10 10 10 final ../examples/SPIN/gneb_bfo/final.iron_spin +#neb/spin 0.0 0.1 1000 1000 100 final ../examples/SPIN/gneb_bfo/final.iron_spin diff --git a/examples/SPIN/gneb_bfo/in.tad b/examples/SPIN/gneb_bfo/in.tad deleted file mode 100644 index 674fdc8172..0000000000 --- a/examples/SPIN/gneb_bfo/in.tad +++ /dev/null @@ -1,110 +0,0 @@ -# temperature accelerated dynamics model for a single vacancy in bulk Si -# events occur when a neighboring atom diffuses to the vacant site -# run this on multiple partitions as -# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad - -units metal - -atom_style atomic -atom_modify map array -boundary p p p -atom_modify sort 0 0.0 - -# temperatures -variable tlo equal 1800.0 -variable thi equal 2400.0 - -# coordination number cutoff - -variable r equal 2.835 - -# minimization parameters - -variable etol equal 1.0e-5 -variable ftol equal 1.0e-5 -variable maxiter equal 100 -variable maxeval equal 100 -variable dmax equal 1.0e-1 - -# diamond unit cell - -variable a equal 5.431 -lattice custom $a & - a1 1.0 0.0 0.0 & - a2 0.0 1.0 0.0 & - a3 0.0 0.0 1.0 & - basis 0.0 0.0 0.0 & - basis 0.0 0.5 0.5 & - basis 0.5 0.0 0.5 & - basis 0.5 0.5 0.0 & - basis 0.25 0.25 0.25 & - basis 0.25 0.75 0.75 & - basis 0.75 0.25 0.75 & - basis 0.75 0.75 0.25 - -region myreg block 0 4 & - 0 4 & - 0 4 -create_box 1 myreg -create_atoms 1 region myreg - -mass 1 28.06 - -group Si type 1 - -velocity all create ${thi} 5287286 mom yes rot yes dist gaussian - -# make a vacancy - -group del id 300 -delete_atoms group del - -pair_style sw -pair_coeff * * ../examples/SPIN/gneb_bfo/Si.sw Si - -thermo 10 - -fix 1 all nve -fix 2 all langevin ${thi} ${thi} 0.1 48278 - -timestep 1.0e-3 -neighbor 1.0 bin -neigh_modify every 1 delay 10 check yes - -# equilibrate - -run 1000 - -# Eliminate COM motion -velocity all zero linear - -# only output atoms near vacancy - -compute coord all coord/atom cutoff $r - -#dump events all custom 1 dump.prd id type x y z -#dump_modify events thresh c_coord != 4 - -compute patom all pe/atom -compute pe all reduce sum c_patom -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp pe c_pe press v_press - -compute event all event/displace 1.0 - -unfix 1 -unfix 2 -fix 1 all nvt temp ${thi} ${thi} 0.1 - -# tad nsteps nevent tlo thi delta_conf tmax compute -# [min etol ftol niter neval] -# [neb etol_neb ftol_neb n1steps n2steps nevery] -# [neb_style min_style] -# [neb_log logfile] - -tad 2000 50 ${tlo} ${thi} 0.05 1.0 event & - min ${etol} ${ftol} ${maxiter} ${maxeval} & - neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb diff --git a/examples/SPIN/gneb_bfo/initial.hop1 b/examples/SPIN/gneb_bfo/initial.hop1 deleted file mode 100644 index 228708c314..0000000000 --- a/examples/SPIN/gneb_bfo/initial.hop1 +++ /dev/null @@ -1,860 +0,0 @@ -LAMMPS data file via write_data, version 27 Sep 2016, timestep = 0 - -420 atoms -3 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