input.txt

# Prepare some boxes.
box Si-diamond diamond 5.429 true 1 1 1 true true true Si
box Si-sc      sc      2.525 true 1 1 1 true true true Si
box Si-bcc     bcc     3.043 true 1 1 1 true true true Si
box Si-fcc     fcc     3.940 true 1 1 1 true true true Si

# Init model with the first box.
model comp Si-diamond Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_003

# Compute results.
compute comp

change_box comp Si-sc
compute comp

change_box comp Si-bcc
compute comp

change_box comp Si-fcc
compute comp

# Optimize non-ortho
box Si-diamond-no diamond 5.000 false 1 1 1 true true true Si
change_box comp Si-diamond-no
optimize_box comp true
bulk_modulus_energy comp 0.05
bulk_modulus_pressure comp 0.05
stiffness_tensor comp 0.02
stiffness_tensor comp 0.02 true
optimize_box comp
optimize_box comp

# Optimize ortho
box Si-diamond diamond 5.000 true 1 1 1 true true true Si
change_box comp Si-diamond
optimize_box comp true
bulk_modulus_energy comp 0.05
bulk_modulus_pressure comp 0.05
stiffness_tensor comp 0.02
stiffness_tensor comp 0.02 true
optimize_box comp