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Commit JT 042018, new spin/precession and pair/spin (peru virtual)

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julient31
2018-04-20 11:35:32 -06:00
parent ce80d1a3ea
commit 1b8669c620
27 changed files with 579 additions and 810 deletions
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8
examples/SPIN/bfo/in.spin.bfo
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@ -21,16 +21,16 @@ mass 1 1.0
set group all spin/random 11 2.50
pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5
pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0
pair_style hybrid/overlay spin/exchange 6.0 spin/me 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/me me 4.5 0.000109 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 yes
fix 3 all nve/spin lattice no
timestep 0.0002

21
examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
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@ -19,17 +19,20 @@ create_atoms 1 box
mass 1 58.93
set group all spin/random 31 1.72
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
@ -42,16 +45,20 @@ compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
thermo_style custom f_1
variable magx equal c_out_mag[1]
variable magy equal c_out_mag[2]
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 10
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 100
run 1000

8
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
View File

@ -22,11 +22,11 @@ mass 1 58.93
set group all spin/random 31 1.72
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/neel 4.0
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
#pair_coeff * * pair/spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20

4
examples/SPIN/iron/in.spin.iron
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@ -22,9 +22,9 @@ mass 1 55.845
set group all spin/random 31 2.2
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy pair/spin/exchange 3.5
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe
pair_coeff * * pair/spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20

4
examples/SPIN/nickel/in.spin.nickel
View File

@ -23,9 +23,9 @@ set group all spin/random 31 0.63
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/nickel/Ni99.eam.alloy Ni
pair_coeff * * pair/spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20