28993d9823
- improvements documentation (dmi and exchange) - correction error cross product in pair_spin_dmi.cpp - implementation mech. part in pair_spin_dmi.cpp - correction in all pairs: init_one for [j][i] couples - correction in atom_vec_spin.cpp: index error in read_data - some improvements in pair_spin_dmi.cpp and pair_spin_magelec.cpp
57 lines
1.5 KiB
Plaintext
57 lines
1.5 KiB
Plaintext
# layer sc iron atoms (in the [001] plane) 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 f
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# necessary for the serial algorithm (sametag)
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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 spin/exchange 6.0 spin/magelec 4.5
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pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
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pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
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pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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pair_coeff * * spin/dmi dmi 4.5 0.00005 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 precession/spin anisotropy 0.0000033 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.1 21
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fix 3 all nve/spin lattice no
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timestep 0.0002
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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[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 v_emag temp etotal
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thermo_style custom step time v_magnorm pe ke v_emag temp etotal
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thermo 10
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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_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 2000
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