forked from lijiext/lammps
61 lines
1.6 KiB
Plaintext
61 lines
1.6 KiB
Plaintext
|
# bcc iron in a 3d periodic box
|
||
|
|
|
||
|
|
clear
|
||
|
|
units metal
|
||
|
|
atom_style spin
|
||
|
|
|
||
|
|
dimension 3
|
||
|
|
boundary p p p
|
||
|
|
|
||
|
|
# necessary for the serial algorithm (sametag)
|
||
|
|
atom_modify map array
|
||
|
|
|
||
|
|
lattice bcc 2.8665
|
||
|
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||
|
|
create_box 1 box
|
||
|
|
create_atoms 1 box
|
||
|
|
|
||
|
|
# setting mass, mag. moments, and interactions for bcc iron
|
||
|
|
|
||
|
|
mass 1 55.845
|
||
|
|
set group all spin 2.2 -1.0 0.0 0.0
|
||
|
|
velocity all create 100 4928459 rot yes dist gaussian
|
||
|
|
|
||
|
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||
|
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||
|
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||
|
|
neighbor 0.1 bin
|
||
|
|
neigh_modify every 10 check yes delay 20
|
||
|
|
|
||
|
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||
|
|
fix_modify 1 energy yes
|
||
|
|
fix 2 all langevin/spin 0.0 0.0 21
|
||
|
|
|
||
|
|
fix 3 all nve/spin lattice yes
|
||
|
|
timestep 0.0001
|
||
|
|
|
||
|
|
# compute and output options
|
||
|
|
|
||
|
|
compute out_mag all spin
|
||
|
|
compute out_pe all pe
|
||
|
|
compute out_ke all ke
|
||
|
|
compute out_temp all temp
|
||
|
|
|
||
|
|
variable magx equal c_out_mag[1]
|
||
|
|
variable magy equal c_out_mag[2]
|
||
|
|
variable magz equal c_out_mag[3]
|
||
|
|
variable magnorm equal c_out_mag[4]
|
||
|
|
variable emag equal c_out_mag[5]
|
||
|
|
variable tmag equal c_out_mag[6]
|
||
|
|
|
||
|
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||
|
|
thermo 50
|
||
|
|
|
||
|
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||
|
|
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||
|
|
|
||
|
|
run 2000
|
||
|
|
# min_style spin
|
||
|
|
# min_modify alpha_damp 1.0 discrete_factor 10
|
||
|
|
# minimize 1.0e-16 1.0e-16 10000 10000
|