echo
title "AIMD simulation of s2-dimer"
scratch_dir   ./scratch
permanent_dir ./perm
start s2-md
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
nwpw
   car-parrinello
      time_step 5.0
      fake_mass 600.0
      loop 1 1000
      xyz_filename s2-md.xyz
   end
end
task pspw energy
task pspw car-parrinello