kim_init EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 metal unit_conversion_mode

# Isolated atom energy for this species in eV (computed in a separate LAMMPS calculation)
variable isolated_atom_energy equal 0

# Define looping variables
variable loopcount loop 54
variable latticeconst index 17.923500 16.722559 15.978264 15.437494 15.012514 14.662379 14.364632 14.105617 13.876408 13.670847 13.484509 13.314102 13.157117 13.011592 12.875967 12.748982 12.629600 12.516963 12.410348 12.309145 12.212831 12.120954 12.033124 11.949000 11.863954 11.776314 11.685916 11.592581 11.496112 11.396291 11.292877 11.185601 11.074164 10.958229 10.837419 10.711306 10.579401 10.441149 10.295906 10.142927 9.981344 9.810128 9.628059 9.433667 9.225162 9.000334 8.756407 8.489833 8.195973 7.868597 7.499062 7.074885 6.577054 5.974500 

# Periodic boundary conditions along all three dimensions
boundary p p p

neigh_modify one 4000

# Create a diamond lattice using a single conventional (orthogonal) unit
# cell with a lattice constant from the 'latticeconst' variable defined on line 15 above
variable latticeconst_converted equal ${latticeconst}*${_u_distance}
lattice diamond ${latticeconst_converted}
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 1.0 # Mass inconsequential since we're not performing time integration

kim_interactions Cs

# Variables used to rescale the box parameters, positions and forces so that the
# quantities in the thermo output and dumpfile are in the original metal units
# (Angstroms and eV/Angstrom) even if we're running with a Simulator Model that uses
# different units
variable     pe_metal  equal       "c_thermo_pe/v__u_energy"
variable    xlo_metal  equal              xlo/${_u_distance}
variable    xhi_metal  equal              xhi/${_u_distance}
variable    ylo_metal  equal              ylo/${_u_distance}
variable    yhi_metal  equal              yhi/${_u_distance}
variable    zlo_metal  equal              zlo/${_u_distance}
variable    zhi_metal  equal              zhi/${_u_distance}
variable     xy_metal  equal               xy/${_u_distance}
variable     xz_metal  equal               xz/${_u_distance}
variable     yz_metal  equal               yz/${_u_distance}
variable  press_metal  equal  "c_thermo_press/v__u_pressure"
variable    pxx_metal  equal              pxx/${_u_pressure}
variable    pyy_metal  equal              pyy/${_u_pressure}
variable    pzz_metal  equal              pzz/${_u_pressure}
variable    pxy_metal  equal              pxy/${_u_pressure}
variable    pxz_metal  equal              pxz/${_u_pressure}
variable    pyz_metal  equal              pyz/${_u_pressure}
variable      x_metal   atom                x/${_u_distance}
variable      y_metal   atom                y/${_u_distance}
variable      z_metal   atom                z/${_u_distance}
variable     fx_metal   atom                  fx/${_u_force}
variable     fy_metal   atom                  fy/${_u_force}
variable     fz_metal   atom                  fz/${_u_force}

# Set what thermodynamic information to print to log
thermo_style custom step atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal &
                    v_pe_metal press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal &
                    v_pxy_metal v_pxz_metal v_pyz_metal
thermo 10 # Print every 10 steps

# Set what information to write to dump file
dump dumpid all custom 10 output/lammps.dump id type v_x_metal v_y_metal v_z_metal &
                                            v_fx_metal v_fy_metal v_fz_metal

dump_modify dumpid format line "%d %d %16.7f %16.7f %16.7f %16.7f %16.7f %16.7f"

# Compute the energy and forces for this lattice spacing
run 0

# Calculate cohesive energy
variable natoms    equal "count(all)"
variable ecohesive equal "v_pe_metal/v_natoms - v_isolated_atom_energy"

# Output cohesive energy and equilibrium lattice constant
print "Cohesive energy: ${ecohesive} eV/atom"

# Queue next loop
clear # Clear existing atoms, variables, and allocated memory
next latticeconst # Increment latticeconst to next value
next loopcount # Increment loopcount to next value
jump SELF # Reload this input script with the new variable values