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Commit JT 031419

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- cleaned fix_neb_spin
- first working version
This commit is contained in:
julient31
2019-03-14 11:07:24 -06:00
parent 8c50c3d7c8
commit 033a5c2721
4 changed files with 110 additions and 266 deletions
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35
examples/SPIN/gneb/in.gneb.iron
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@ -3,7 +3,6 @@
units metal
dimension 3
boundary p p f
atom_style spin
# necessary for the serial algorithm (sametag)
@ -14,7 +13,7 @@ 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
read_data initial.iron_spin
# setting mass, mag. moments, and interactions for bcc iron
@ -27,16 +26,36 @@ 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 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.0001 1.0 0.0 0.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all neb/spin 1.0
#fix 4 all nve/spin lattice no
#parallel ideal
timestep 0.0001
thermo 100
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 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]
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
variable u universe 1 2 3 4
#dump 1 all custom 100 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]
dump 1 all custom 200 dump.$u type x y z c_outsp[1] c_outsp[2] c_outsp[3]
min_style spinmin
neb/spin 0.0 0.1 100 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
min_modify alpha_damp 1.0 discret_factor 10.0
neb/spin 1.0e-12 1.0e-12 50000 50000 10 final final.iron_spin
#neb/spin 1.0e-6 1.0e-6 1000 10 10 final final.iron_spin