echo
title "total energy of s2-dimer LDA/30Ry with PSPW method"
scratch_dir   ./scratch
permanent_dir ./perm
start s2-pspw-energy
geometry
S 0.0 0.0 0.0
S 0.0 0.0 1.88
end
nwpw
  simulation_cell
    SC 20.0
  end
  cutoff 15.0
  mult 3
  xc lda
  lmbfgs
end
task pspw energy