#4H SiC

units            metal      
dimension        3
boundary         p p p   
atom_style       atomic
neighbor         1.0 bin   

neigh_modify     delay 5 check yes

lattice         custom 3.08129 a1 0.5 -0.86602540 0.0 a2 0.5 0.86602540 0.0 a3 0.0 0.0 1.204 &
                       basis 0.0 0.0 0.0 basis 0.33333333 0.66666667 0.64552457 basis 0.66666667 0.33333333 0.35447543 &
                       basis 0.33333333 0.66666667 0.14489412 basis 0.66666667 0.33333333 0.85510588
region          box block 0 3.0 0 3.0 0 3.0
create_box      2 box
create_atoms    1 box basis 1 2 basis 2 2 basis 3 2 basis 4 1 basis 5 1

 
mass             1 28.085  #type 1 = Si
mass             2 12.011  #type 2 = C

velocity         all create 300.0 43454 dist gaussian mom yes
fix              1 all nvt temp 300.0 300.0 0.005

# /// FORCE FIELD START ///
pair_style	 tersoff
pair_coeff	 * * SiCC.txt Si C

# /// FORCE FIELD END ///
             
neighbor         0.3 bin
neigh_modify     every 5 delay 0 check yes

thermo           200
timestep         0.001
thermo_style     custom step time pe ke press temp 

compute          3 all pe/atom
compute          4 all ke/atom
#compute          5 all coord/atom 1.0
dump             1 all atom 1 dump.melt #id xs ys zs c_3 c_4
variable         tstep equal "time"
variable         TT equal "temp"
variable         Pe equal "pe/atoms"
variable         Ke equal "ke/atoms"
variable         Co equal "coord/atoms"
variable         pervolume equal "vol/atoms"
variable         tstep equal "time"
run              1

#unfix            1
#reset_timestep   0

#fix              1 all npt temp ${KK} 4000.0 4.0 iso 1.0 1.0 1.0
#fix              2 all print 200 "${tstep} ${TT} ${Pe} ${Ke} ${pervolume}" file data.dat screen no
#run              1200000