# bcc iron in a 3d periodic box

units 		metal
dimension 	3
boundary 	p p f
atom_style 	spin

# 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/random 31 2.2
#set 		group all spin 2.2 1.0 1.0 -1.0

pair_style 	spin/exchange 3.5
pair_coeff 	* * 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 zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 
fix 		1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
fix_modify	1 energy yes

timestep	0.0001

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          100
thermo_style    custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_modify   format float %20.15g

compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
dump 		1 all custom 100 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]

min_style	spin
min_modify 	alpha_damp 1.0 discrete_factor 10.0
minimize        1.0e-10 1.0e-10 1000 100