56 lines
1.2 KiB
Plaintext
56 lines
1.2 KiB
Plaintext
# sc iron atoms in bismuth oxide
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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 sc 3.96
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region box block 0.0 34.0 0.0 34.0 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 bfo
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mass 1 1.0
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set group all spin/random 11 2.50
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pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5
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pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965
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pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 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 force/spin anisotropy 0.0000035 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 no
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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 100 dump_spin_BFO.lammpstrj type x y z spx spy spz
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run 10000
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