Commit JT 021318
This commit is contained in:
julient31
@ -16,13 +16,12 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l
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langevin/spin = style name of this fix command :l
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T = desired temperature of the bath (temperature units, K in metal units) :l
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Tdamp = transverse magnetic damping parameter (adim) :l
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Ldamp = longitudinal magnetic damping parameter (adim) :l
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seed = random number seed to use for white noise (positive integer) :l
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:ule
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[Examples:]
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fix 2 all langevin/spin 300.0 0.01 0.0 21 :pre
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fix 2 all langevin/spin 300.0 0.01 21 :pre
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[Description:]
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@ -36,6 +35,8 @@ the following stochastic differential equation:
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:c,image(Eqs/fix_langevin_spin_sLLG.jpg)
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with lambda the transverse damping, and eta a random verctor.
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This equation is referred to as the stochastic Landau-Lifshitz-Gilbert (sLLG)
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equation.
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The components of eta are drawn from a Gaussian probability law. Their amplitude
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is defined as a proportion of the temperature of the external thermostat T (in K
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@ -43,6 +44,16 @@ in metal units).
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More details about this implementation are reported in "(Tranchida)"_#Tranchida1.
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Note: due to the form of the sLLG equation, this fix has to be the last defined
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magnetic fix before the integration/spin fix. As an example:
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fix 1 all force/spin zeeman 0.01 0.0 0.0 1.0
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fix 2 all langevin/spin 300.0 0.01 21
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fix 3 all integration/spin lattice yes :pre
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is correct, but defining a force/spin command after the langevin/spin command
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would send an error message.
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Note: The random # {seed} must be a positive integer. A Marsaglia random
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number generator is used. Each processor uses the input seed to
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generate its own unique seed and its own stream of random numbers.
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@ -71,6 +82,9 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
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The numerical integration has to be performed with {fix/integration/spin}
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when {langevin/spin} is enabled.
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This fix has to be the last defined magnetic fix before the integration fix
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("fix integration spin"_fix_integration_spin.html).
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[Related commands:]
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"fix integration spin"_fix_integration_spin.html,
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@ -1,55 +1,55 @@
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# sc iron atoms in bismuth oxide
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# 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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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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dimension 3
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boundary p p f
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# check why?
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atom_modify map array
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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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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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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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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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pair_coeff * * pair/spin/me me 4.5 0.00109 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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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 1 all force/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 integration/spin lattice no
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fix 3 all integration/spin lattice no
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timestep 0.0002
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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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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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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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thermo 50
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#dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz
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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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run 20000
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@ -31,8 +31,8 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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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 1 all force/spin zeeman 0.01 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all integration/spin lattice yes
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@ -32,7 +32,7 @@ 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 2 all langevin/spin 0.0 0.1 21
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fix 3 all integration/spin lattice yes
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@ -48,10 +48,10 @@ velocity all create 200 4928459 rot yes dist gaussian
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#Magneto-mechanic interactions for bulk fcc Cobalt
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#pair_style pair/spin/exchange 4.0
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#pair_style eam/alloy
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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_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/Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * eam/alloy ../examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy Co
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#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co
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#pair_style pair/spin/exchange 4.0
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@ -67,7 +67,7 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0
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#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC)
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#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
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pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
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#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731
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#Define a skin distance, update neigh list every
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@ -78,13 +78,13 @@ 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 0.0 0.0 0.0 1.0
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fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
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#fix 1 all force/spin anisotropy 0.01 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 0.1 0.0 21
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#fix 2 all langevin/spin 0.0 0.0 0.0 21
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fix 2 all langevin/spin 0.0 0.0 21
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#Magnetic integration fix
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fix 3 all integration/spin lattice yes
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@ -112,14 +112,15 @@ variable tmag equal c_out_mag[7]
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variable mag_force equal f_1
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#variable test equal etotal-0.5*c_out_mag[6]
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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 50
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#thermo_style custom step time v_magnorm v_tmag temp etotal
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thermo_style custom step time pe ke v_emag 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 50 dump_cobalt.lammpstrj type x y z spx spy spz
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#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz
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#Running the simulations for N timesteps
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run 10
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#run 1000
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#run 10
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run 200000
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15009
examples/SPIN/iron/Fe_Mishin2006.eam.alloy
Normal file
15009
examples/SPIN/iron/Fe_Mishin2006.eam.alloy
Normal file
File diff suppressed because it is too large
Load Diff
19
examples/SPIN/iron/fe_dd.dat
Normal file
19
examples/SPIN/iron/fe_dd.dat
Normal file
@ -0,0 +1,19 @@
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6 8
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Optimal parameter set
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1 4.100199340884814 F
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2 1.565647547483517 F
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1 0.9332056681088162 T 3.000000000000000
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2 -1.162558782567700 T 2.866666666666670
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3 -0.3502026949249225 T 2.733333333333330
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4 0.4287820835430028 T 2.600000000000000
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5 4.907925057809273 T 2.400000000000000
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6 -5.307049068415304 T 2.300000000000000
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1 -0.1960674387419232 F 4.100000000000000
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2 0.3687525935422963 F 3.800000000000000
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3 -1.505333614924853 F 3.500000000000000
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4 4.948907078156191 T 3.200000000000000
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5 -4.894613262753399 T 2.900000000000000
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6 3.468897724782442 T 2.600000000000000
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7 -1.792218099820337 T 2.400000000000000
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8 80.22069592246987 T 2.300000000000000
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59
examples/SPIN/iron/in.spin.iron
Normal file
59
examples/SPIN/iron/in.spin.iron
Normal file
@ -0,0 +1,59 @@
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# 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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# check why?
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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 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 bcc iron
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mass 1 55.845
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set group all spin/random 31 2.2
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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 3.5
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pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * pair/spin/exchange exchange 4.0 0.025498 0.281 1.999
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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 0.0 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 50
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dump 1 all custom 50 dump_iron.lammpstrj type x y z spx spy spz
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run 10000
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30006
examples/SPIN/nickel/Ni99.eam.alloy
Normal file
30006
examples/SPIN/nickel/Ni99.eam.alloy
Normal file
File diff suppressed because it is too large
Load Diff
59
examples/SPIN/nickel/in.spin.nickel
Normal file
59
examples/SPIN/nickel/in.spin.nickel
Normal file
@ -0,0 +1,59 @@
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# 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 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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||||
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run 1000
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@ -52,7 +52,7 @@ fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
|
||||
|
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#Fix Langevin spins (merging damping and temperature)
|
||||
#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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fix 2 all langevin/spin 0.0 0.0 21
|
||||
|
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#Magnetic integration fix
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fix 3 all integration/spin serial
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@ -1,55 +1,81 @@
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# fcc cobalt in a 3d box
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# initial variables
|
||||
|
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clear
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units metal
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atom_style spin
|
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# dimensions of the box and of each layer
|
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variable box_size equal 50.0
|
||||
variable ir_thick equal 4.0
|
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variable fe_thick equal 0.5
|
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variable pd_thick equal 0.5
|
||||
|
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dimension 3
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boundary p p f
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variable fe_hi equal ${ir_thick}+${fe_thick}
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variable pd_hi equal ${ir_thick}+${fe_thick}+${pd_thick}
|
||||
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|
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units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p f
|
||||
|
||||
# check why?
|
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atom_modify map array
|
||||
atom_modify map array
|
||||
|
||||
lattice fcc 3.54
|
||||
region box block 0.0 50.0 0.0 50.0 0.0 4.0
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create_box 1 box
|
||||
create_atoms 1 box
|
||||
lattice fcc 3.839 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
|
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region box block 0.0 ${box_size} 0.0 ${box_size} 0.0 ${pd_hi}
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region box_ir block 0.0 ${box_size} 0.0 ${box_size} 0.0 ${ir_thick}
|
||||
region box_fe block 0.0 ${box_size} 0.0 ${box_size} ${ir_thick} ${fe_hi}
|
||||
region box_pd block 0.0 ${box_size} 0.0 ${box_size} ${fe_hi} ${pd_hi}
|
||||
|
||||
create_box 3 box
|
||||
|
||||
create_atoms 1 region box_ir
|
||||
create_atoms 2 region box_fe
|
||||
create_atoms 3 region box_pd
|
||||
|
||||
group ir_atoms region box_ir
|
||||
group fe_atoms region box_fe
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||||
group pd_atoms region box_pd
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||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
mass 1 58.93
|
||||
mass 1 192.217 # mass of Ir atoms
|
||||
mass 2 55.845 # mass of Fe atoms
|
||||
mass 3 106.42 # mass of Pd atoms
|
||||
|
||||
set group all spin/random 31 1.72
|
||||
set group ir_atoms spin/random 31 0.01 # has to set a length for LAMMPS to be happy
|
||||
set group fe_atoms spin/random 89 2.7
|
||||
set group pd_atoms spin/random 55 0.3
|
||||
|
||||
#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
|
||||
pair_style hybrid/overlay pair/spin/exchange 4.0 pair/spin/soc/dmi 2.6
|
||||
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
||||
pair_coeff * * pair/spin/soc/dmi dmi 2.6 0.01 0.0 0.0 1.0
|
||||
#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
|
||||
#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
|
||||
pair_style hybrid/overlay pair/spin/exchange 4.0
|
||||
#pair_style hybrid/overlay pair/spin/exchange 4.0 pair/spin/soc/dmi 2.6
|
||||
pair_coeff * * pair/spin/exchange exchange 4.0 0.0 0.003496 1.4885
|
||||
pair_coeff 2 2 pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
||||
#pair_coeff * * pair/spin/soc/dmi dmi 2.6 0.01 0.0 0.0 1.0
|
||||
#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all force/spin anisotropy 0.0001 0.0 0.0 1.0
|
||||
fix 2 all langevin/spin 0.0 0.1 0.0 21
|
||||
|
||||
fix 3 all integration/spin lattice no
|
||||
fix 1 fe_atoms force/spin anisotropy 0.0001 0.0 0.0 1.0
|
||||
fix 2 all force/spin zeeman 0.1 0.0 0.0 1.0
|
||||
fix 3 all langevin/spin 0.0 0.1 21
|
||||
fix 4 all integration/spin lattice no
|
||||
|
||||
timestep 0.0002
|
||||
|
||||
# define output and run
|
||||
|
||||
compute out_mag all compute/spin
|
||||
variable magz equal c_out_mag[4]
|
||||
variable magnorm equal c_out_mag[5]
|
||||
variable emag equal c_out_mag[6]
|
||||
variable tmag equal c_out_mag[7]
|
||||
variable mag_force equal f_1
|
||||
compute out_mag all compute/spin
|
||||
variable magz equal c_out_mag[4]
|
||||
variable magnorm equal c_out_mag[5]
|
||||
variable emag equal c_out_mag[6]
|
||||
variable tmag equal c_out_mag[7]
|
||||
variable mag_force equal f_1
|
||||
|
||||
thermo_style custom step time v_magnorm v_emag etotal
|
||||
thermo 50
|
||||
thermo 10
|
||||
|
||||
dump 1 all custom 50 dump_skyrmion.lammpstrj type x y z spx spy spz
|
||||
dump 1 all custom 50 dump_skyrmion.lammpstrj type x y z spx spy spz
|
||||
|
||||
run 10000
|
||||
run 1000
|
||||
|
||||
|
||||
@ -51,7 +51,7 @@ using namespace MathConst;
|
||||
FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
|
||||
Fix(lmp, narg, arg), id_temp(NULL), random(NULL)
|
||||
{
|
||||
if (narg != 7) error->all(FLERR,"Illegal langevin/spin command");
|
||||
if (narg != 6) error->all(FLERR,"Illegal langevin/spin command");
|
||||
|
||||
dynamic_group_allow = 1;
|
||||
scalar_flag = 1;
|
||||
@ -61,8 +61,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
||||
temp = force->numeric(FLERR,arg[3]);
|
||||
alpha_t = force->numeric(FLERR,arg[4]);
|
||||
alpha_l = force->numeric(FLERR,arg[5]);
|
||||
seed = force->inumeric(FLERR,arg[6]);
|
||||
seed = force->inumeric(FLERR,arg[5]);
|
||||
|
||||
if (alpha_t < 0.0) {
|
||||
error->all(FLERR,"Illegal langevin/spin command");
|
||||
@ -72,14 +71,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
|
||||
tdamp_flag = 1;
|
||||
}
|
||||
|
||||
if (alpha_l < 0.0) {
|
||||
error->all(FLERR,"Illegal langevin/spin command");
|
||||
} else if (alpha_l == 0.0) {
|
||||
ldamp_flag = 0;
|
||||
} else {
|
||||
ldamp_flag = 1;
|
||||
}
|
||||
|
||||
if (temp < 0.0) {
|
||||
error->all(FLERR,"Illegal langevin/spin command");
|
||||
} else if (temp == 0.0) {
|
||||
@ -119,7 +110,8 @@ int FixLangevinSpin::setmask()
|
||||
|
||||
void FixLangevinSpin::init()
|
||||
{
|
||||
// warn if any fix comes after this one
|
||||
// fix_langevin_spin has to be the last defined fix
|
||||
|
||||
int after = 0;
|
||||
int flag_force = 0;
|
||||
int flag_lang = 0;
|
||||
|
||||
@ -39,7 +39,7 @@ class FixLangevinSpin : public Fix {
|
||||
|
||||
protected:
|
||||
double *spi, *fmi;
|
||||
double alpha_t, alpha_l; // transverse and longitudunal damping coeff.
|
||||
double alpha_t; // transverse mag. damping
|
||||
double dts; // magnetic timestep
|
||||
double temp; // spin bath temperature
|
||||
double D,sigma; // bath intensity var.
|
||||
|
||||
Reference in New Issue
Block a user