# layer sc iron atoms (in the [001] plane) in bismuth oxide 

units 		metal
atom_style 	spin
dimension 	3
boundary 	p p f

# necessary for the serial algorithm (sametag)
atom_modify 	map array 

lattice 	sc 3.96
region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 	1 box
create_atoms 	1 box

# setting mass, mag. moments, and interactions for bfo

mass		1 1.0
set 		group all spin/random 11 2.50

#pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 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 anisotropy 0.00033 0.0 0.0 1.0
fix_modify      1 energy yes
fix 		2 all langevin/spin 0.0 0.1 21
fix 		3 all nve/spin lattice frozen

timestep	0.0002

compute 	out_mag	 all spin
compute 	out_pe	 all pe
compute 	out_ke	 all ke
compute 	out_temp all temp

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_magnorm pe v_emag temp etotal
thermo          50

compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 		1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

run 		500