70c816aa02
- corrected setforce/spin - added an example - added the documentation (in setforce) - updated the Howto_spin documentation
60 lines
1.7 KiB
Plaintext
60 lines
1.7 KiB
Plaintext
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units metal
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dimension 3
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boundary f f f
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atom_style spin
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice sc 3.0
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region box block 0.0 10.0 0.0 10.0 0.0 1.0
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create_box 2 box
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region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
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region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
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create_atoms 1 region reg1
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create_atoms 2 region reg2
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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mass 2 55.845
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set region reg1 spin 2.2 0.0 0.0 1.0
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set region reg2 spin/random 31 2.2
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group fixed_spin region reg1
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pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
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pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
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pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
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fix_modify 1 energy yes
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fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
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fix 3 all langevin/spin 0.0 0.1 21
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fix 4 all nve/spin lattice no
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timestep 0.0001
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compute out_mag all spin
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variable magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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thermo 1000
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thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
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thermo_modify format float %20.15g
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 1000 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
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min_style spin
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min_modify alpha_damp 1.0 discrete_factor 20.0
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minimize 1.0e-16 1.0e-16 50000 1000
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