forked from lijiext/lammps
51 lines
1.3 KiB
Plaintext
51 lines
1.3 KiB
Plaintext
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units metal
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dimension 3
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boundary p p 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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# setting mass, mag. moments, and interactions for bcc iron
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# (mass not necessary for fixed lattice calculation)
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read_data initial.iron_spin
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mass 1 55.845
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pair_style spin/exchange 3.5
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pair_coeff * * exchange 3.4 0.02726 0.2171 1.841
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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 0.1 0.0 0.0 1.0 anisotropy 0.0001 1.0 0.0 0.0
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fix_modify 1 energy yes
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fix 3 all neb/spin 1.0
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timestep 0.0001
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thermo 100
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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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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thermo 100
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thermo_style custom step time v_magx v_magz v_magnorm 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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variable u universe 1 2 3 4
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dump 1 all custom 200 dump.$u type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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min_style spin
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min_modify alpha_damp 1.0 discrete_factor 10.0
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neb/spin 1.0e-12 1.0e-12 200000 100000 1000 final final.iron_spin verbose
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