60 lines
1.4 KiB
Plaintext
60 lines
1.4 KiB
Plaintext
# fcc cobalt in a 3d periodic box
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clear
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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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# check why?
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atom_modify map array
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lattice fcc 3.54
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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/random 31 1.72
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velocity all create 100 4928459 rot yes dist gaussian
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#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
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pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
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pair_coeff * * eam/alloy ../examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
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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 force/spin zeeman 0.1 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.1 0.0 21
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fix 3 all integration/spin lattice yes
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timestep 0.0001
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compute out_mag all compute/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[4]
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variable magnorm equal c_out_mag[5]
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variable emag equal c_out_mag[6]
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variable tmag equal c_out_mag[7]
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variable mag_force equal f_1
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thermo_style custom step time v_magnorm v_emag temp etotal
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thermo 10
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#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz
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run 1000
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