# fcc cobalt in a 3d periodic box

units 		metal
atom_style 	spin

dimension 	3
boundary	p p p

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

lattice 	hcp 2.5071
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 cobalt

mass		1 58.93

set 		group all spin/random 31 1.72

pair_style	spin/exchange 4.0
pair_coeff 	* * exchange 4.0 0.3593 1.135028015e-05 1.064568567

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/spin 100.0 0.01 21

fix 		3 all nve/spin lattice frozen
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 	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          100

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 		1000
write_restart 	restart_hcp_cobalt.equil