# sc iron atoms in bismuth oxide 

clear 
units metal
atom_style spin

dimension 3
boundary p p p 

# check why?
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 pair/spin/exchange 6.0 pair/spin/me 4.5
pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0

neighbor 0.1 bin
neigh_modify every 10 check yes delay 20

fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.1 0.0 21

fix 3 all integration/spin lattice no

timestep	0.0001

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

variable magz      equal c_out_mag[4]
variable magnorm   equal c_out_mag[5]
variable emag      equal c_out_mag[6]
variable tmag      equal c_out_mag[7]
variable mag_force equal f_1

thermo_style    custom step time v_magnorm v_emag temp etotal
thermo          10

#dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz

run 10000