atom_style              atomic
units                   metal
boundary                p p p
atom_modify             sort 0 0.0

lattice                 sc 1.0
region                  box block 0 10 0 10 0 10
create_box              1 box
create_atoms            1 region box

variable                l equal 47.6
change_box              all x final 0 $l y final 0 $l z final 0 $l remap
region                  world block INF INF  INF INF  INF INF

### interactions
pair_style              hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0
pair_coeff              * * pace potential_files/c_ace.yace C
pair_coeff              * * dispersion/d3 C

mass                    1 12.011000
velocity                all create 200 1234

compute                 c1 all pair pace
compute                 c2 all pair dispersion/d3

# calculate the e/atom for each pair style individually
variable                Upace equal c_c1/atoms
variable                Ud3 equal c_c2/atoms

### run
timestep                0.001
fix                     1 all nvt temp 200.0 200.0 0.01
thermo_style            custom step temp pe press etotal v_Upace v_Ud3
thermo                  10
run                     100