title "Born-Oppenheimer AIMD simulation of s2-dimer"
echo

scratch_dir   ./scratch
permanent_dir ./perm

start s2-bomd

geometry
S 0.0 0.0 0.0
S 0.0 0.0 1.95
end

nwpw
  simulation_cell
    SC 20.0
  end
  cutoff 15.0

  mult 3
  xc lda
  lmbfgs
end
task pspw energy

nwpw
   bo_steps 1 500
   bo_time_step 10.0
end
task pspw born-oppenheimer