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Commit JT 021518

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julient31
2018-02-15 15:29:46 -07:00
parent fa499ff95d
commit 7990826ca2
9 changed files with 317 additions and 652 deletions
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2
examples/SPIN/bfo/in.spin.bfo
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@ -51,5 +51,5 @@ thermo 50
dump 1 all custom 50 dump_spin_BFO.lammpstrj type x y z spx spy spz
run 20000
run 5000

2
examples/SPIN/cobalt/in.spin.cobalt
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@ -55,5 +55,5 @@ thermo 10
#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz
run 1000
run 10

31
examples/SPIN/dev/in.spin.cobalt
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@ -48,8 +48,8 @@ velocity all create 200 4928459 rot yes dist gaussian
#Magneto-mechanic interactions for bulk fcc Cobalt
#pair_style pair/spin/exchange 4.0
#pair_style eam/alloy
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy Co
#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co
@ -67,7 +67,10 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0
#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC)
pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731
#Define a skin distance, update neigh list every
@ -78,13 +81,13 @@ neigh_modify every 10 check yes delay 20
#Magnetic field fix
#Type | Intensity (T or eV) | Direction
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0
#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0
#Fix Langevin spins (merging damping and temperature)
#Temp | Alpha_trans | Alpha_long | Seed
#fix 2 all langevin/spin 0.0 0.1 0.0 21
fix 2 all langevin/spin 0.0 0.0 21
fix 2 all langevin/spin 0.0 0.1 21
#Magnetic integration fix
fix 3 all integration/spin lattice yes
@ -105,16 +108,16 @@ compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[4]
variable magnorm equal c_out_mag[5]
variable emag equal c_out_mag[6]
variable tmag equal c_out_mag[7]
variable mag_force equal f_1
#variable test equal etotal-0.5*c_out_mag[6]
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 50
#thermo_style custom step time v_magnorm v_tmag temp etotal
thermo_style custom step time pe ke v_emag etotal
thermo_style custom step time v_magx v_magy v_magy v_magnorm v_emag v_tmag
#thermo_style custom step time pe ke v_emag
thermo_modify format float %20.15g
#Dump the positions and spin directions of magnetic particles (vmd format)
@ -122,5 +125,5 @@ thermo_modify format float %20.15g
#Running the simulations for N timesteps
#run 10
run 200000
run 100