55 lines
1.5 KiB
Plaintext
55 lines
1.5 KiB
Plaintext
# fcc cobalt in a 3d periodic box
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice hcp 2.5071
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region box block 0.0 5.0 0.0 5.0 0.0 5.0
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create_box 1 box
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create_atoms 1 box
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# setting mass, mag. moments, and interactions for cobalt
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mass 1 58.93
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set group all spin/atom/random 31 1.72
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pair_style spin/exchange 4.0
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pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
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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
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fix 2 all langevin/spin 100.0 0.01 21
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fix 3 all nve/spin lattice frozen
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timestep 0.0001
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# compute and output options
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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 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_style custom step time v_magnorm pe v_emag temp etotal
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thermo 100
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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#dump 100 all custom 1 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]
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#dump_modify 100 sort id
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run 1000
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write_restart restart_hcp_cobalt.equil
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