variable	sname index SiC
variable        nstep equal 100

units		electron
newton		on
boundary	p p p

atom_style      electron

read_data       data.${sname}

pair_style      eff/cut 20.0 limit/eradius pressure/evirials ecp 1 Si 2 C
pair_coeff	* *
pair_coeff	1 s 0.320852 2.283269 0.814857 
pair_coeff	2 p 22.721015 0.728733 1.103199 17.695345 6.693621

comm_modify	vel yes

neigh_modify    one 4000 page 40000

compute         energies all pair eff/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        ecoul equal c_energies[3]
variable        erres equal c_energies[4]
variable        etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4]

thermo          ${nstep}
thermo_style    custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres
thermo_modify   format float %16.8f
thermo_modify   lost warn norm yes flush yes

# Minimization

min_style       cg
dump            1 all xyz ${nstep} ${sname}.min.xyz 
compute         1 all property/atom spin eradius erforce
dump            2 all custom ${nstep} ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump            3 all custom ${nstep} ${sname}.data.restart id type q c_1[1] c_1[2] x y z
min_modify      line quadratic
minimize        0 1e-8 100000 1000000

