52 lines
1.2 KiB
Plaintext
52 lines
1.2 KiB
Plaintext
# bcc iron 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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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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region box block 0.0 3.0 0.0 3.0 0.0 3.0
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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 bcc iron
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mass 1 55.845
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set group all spin 2.2 0.0 0.0 1.0
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velocity all create 400 4928459 rot yes dist gaussian
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pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841
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pair_coeff * * spin/neel neel 4.0 0.02 0.0 1.841 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
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fix 2 all langevin 200.0 200.0 1.0 48279
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fix 3 all langevin/spin 0.0 0.00001 321
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fix 4 all nve/spin lattice moving
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timestep 0.001
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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 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_tmag temp v_emag ke pe etotal
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thermo 200
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run 200000
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