95 lines
2.5 KiB
Plaintext
95 lines
2.5 KiB
Plaintext
###################
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#######Init########
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###################
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clear
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units metal
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dimension 3
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boundary p p p
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#setting atom_style to spin:
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atom_style spin
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#Define sort for paramagnetic simulations (if no pair interaction)
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#atom_modify sort 1000 4.0
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#why?
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atom_modify map array
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###########################
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#######Create atoms########
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###########################
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#Lattice constant of sc Iron atoms of BFO
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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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#######################
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#######Settings########
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#######################
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#Setting one or more properties of one or more atoms.
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mass 1 1.0
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#Setting spins orientation and moment
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set group all spin/random 11 2.50
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#set group all spin 2.50 1.0 0.0 0.0
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#Magnetic interactions for BFO
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#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME)
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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 0.00109 1.0 1.0 1.0
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#pair_coeff * * pair/spin/soc/dmi dmi 4.5 0.001 1.0 1.0 1.0
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#Define a skin distance, update neigh list every
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neighbor 0.0 bin
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neigh_modify every 10 check yes delay 20
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#Magnetic field fix
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#Type | Intensity (T or eV) | Direction
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#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0
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fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0
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#fix 1 all force/spin anisotropy 0.0 0.0 0.0 1.0
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#Fix Langevin spins (merging damping and temperature)
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#Temp | Alpha_trans | Alpha_long | Seed
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fix 2 all langevin/spin 0.0 0.0 0.0 21
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#Magnetic integration fix
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fix 3 all integration/spin serial lattice no
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#Setting the timestep for the simulation (in ps)
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timestep 0.0001
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##################
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#######run########
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##################
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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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#compute real time, total magnetization, magnetic energy, and spin temperature
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#Iteration | Time | Mx | My | Mz | |M| | Em | Tm
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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 10
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thermo_style custom step time v_magnorm v_emag temp etotal
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thermo_modify format float %20.15g
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#Dump the positions and spin directions of magnetic particles (vmd format)
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dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz
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#Running the simulations for N timesteps
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run 50000
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