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This commit is contained in:
julient31
2018-03-22 11:41:04 -06:00
parent 65b7e43a91
commit 08bc115380
13 changed files with 69 additions and 43 deletions
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12
doc/src/fix_integration_spin.txt
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@ -51,6 +51,15 @@ This fix style can only be used if LAMMPS was built with the
SPIN package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
When the spin algorithm is used for serial calculations, it is
necessary to define a map via the atom_modify command.
Typically, by adding the command:
atom_modify map array :pre
before you create the simulation box. Note that the keyword "hash"
instead of "array" is also valid.
[Related commands:]
"atom_style spin"_atom_style.html, "fix nve"_fix_nve.html
@ -64,4 +73,5 @@ section for more info on packages.
86(5), 898. (2001).
:link(Tranchida1)
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
arXiv preprint arXiv:1801.10233, (2018).

3
doc/src/fix_langevin_spin.txt
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@ -98,4 +98,5 @@ This fix has to be the last defined magnetic fix before the integration fix
[(Mayergoyz)] I.D. Mayergoyz, G. Bertotti, C. Serpico (2009). Elsevier (2009)
:link(Tranchida2)
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
arXiv preprint arXiv:1801.10233, (2018).

3
doc/src/pair_spin_exchange.txt
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@ -78,4 +78,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
:line
:link(Tranchida3)
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
arXiv preprint arXiv:1801.10233, (2018).

3
doc/src/pair_spin_me.txt
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@ -69,4 +69,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
[(Katsura)] H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005)
:link(Tranchida4)
[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson.
[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson,
arXiv preprint arXiv:1801.10233, (2018).

3
doc/src/pair_spin_soc_dmi.txt
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@ -81,4 +81,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
:line
:link(Tranchida5)
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
arXiv preprint arXiv:1801.10233, (2018).

4
doc/src/pair_spin_soc_neel.txt
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@ -81,5 +81,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
:line
:link(Tranchida6)
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
arXiv preprint arXiv:1801.10233, (2018).

2
examples/SPIN/bfo/in.spin.bfo
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@ -7,7 +7,7 @@ atom_style spin
dimension 3
boundary p p f
# check why?
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96

2
examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
View File

@ -7,7 +7,7 @@ atom_style spin
dimension 3
boundary p p p
# check why?
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54

2
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
View File

@ -7,7 +7,7 @@ atom_style spin
dimension 3
boundary p p p
# check why?
# necessary for the serial algorithm (sametag)
atom_modify map array
#lattice hcp 2.5071 2.5071 4.0695

2
examples/SPIN/iron/in.spin.iron
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@ -7,7 +7,7 @@ atom_style spin
dimension 3
boundary p p p
# check why?
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665

2
examples/SPIN/nickel/in.spin.nickel
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@ -7,7 +7,7 @@ atom_style spin
dimension 3
boundary p p p
# check why?
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524

39
examples/SPIN/read_restart/in.spin.read_data
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@ -1,3 +1,4 @@
<<<<<<< HEAD
# start a spin-lattice simulation from a data file
clear
units metal
@ -10,10 +11,25 @@ atom_style spin
atom_modify map array
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
=======
clear
units metal
dimension 3
boundary p p p
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data
>>>>>>> Commit before meeting 032218
mass 1 58.93
# define magneto-mechanical potentials and forces
<<<<<<< HEAD
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
@ -28,6 +44,23 @@ fix 3 all nve/spin lattice yes
timestep 0.0001
# define outputs and computes
=======
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all integration/spin serial
timestep 0.0001
# define outputs
>>>>>>> Commit before meeting 032218
compute out_mag all compute/spin
compute out_pe all pe
@ -43,8 +76,14 @@ thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
<<<<<<< HEAD
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
=======
dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz
run 10000
>>>>>>> Commit before meeting 032218

35
examples/SPIN/read_restart/in.spin.restart
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@ -1,5 +1,3 @@
# read a dump file for a sim. of magnetic cobalt
clear
units metal
atom_style spin
@ -7,7 +5,7 @@ atom_style spin
dimension 3
boundary p p p
# check why?
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54
@ -22,48 +20,26 @@ create_atoms 1 box
mass 1 58.93
#Setting spins orientation and moment
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0
set group single_spin spin/random 11 1.72
velocity all create 200 4928459 rot yes dist gaussian
#Magneto-mechanic interactions for bulk fcc Cobalt
# define magneto-mechanical potentials and forces
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
# cobalt eam potential
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange)
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC)
pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
#Define a skin distance, update neigh list every
#neighbor 1.0 bin
#neigh_modify every 10 check yes delay 20
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
#Magnetic field fix
#Type | Intensity (T or eV) | Direction
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
#Fix Langevin spins (merging damping and temperature)
#Temp | Alpha_trans | Alpha_long | Seed
fix 2 all langevin/spin 0.0 0.0 0.0 21
#Magnetic integration fix
fix 3 all integration/spin serial
#Setting the timestep for the simulation (in ps)
timestep 0.0001
##################
#######run########
##################
# define outputs
compute out_mag all compute/spin
compute out_pe all pe
@ -80,10 +56,7 @@ thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
#Dump the positions and spin directions of magnetic particles (vmd format)
dump 1 all custom 20 dump.lammpstrj type x y z spx spy spz
#Running the simulations for N timesteps
run 100
#run 10000
run 1000