# 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 3.0 0.0 3.0 0.0 3.0
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 0.0 0.0 1.0
velocity 	all create 400 4928459 rot yes dist gaussian

pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff 	* * spin/exchange exchange 3.4 0.1 0.2171 1.841
pair_coeff 	* * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0 

neighbor 	0.1 bin
neigh_modify 	every 10 check yes delay 20

fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix             2 all langevin 200.0 200.0 1.0 48279
fix 		3 all langevin/spin 0.0 0.00001 321
fix 		4 all nve/spin lattice moving
timestep	0.001

# 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 	emag      equal c_out_mag[5]
variable 	tmag      equal c_out_mag[6]

thermo_style    custom step time v_tmag temp v_emag ke pe etotal
thermo          200

run 		200000