title "triplet carbon atom at pbe96 level"
start c1-pspw
memory 1400 mb
permanent_dir ./perm
scratch_dir   ./scratch
geometry
C 0 0 0
end
#calculate atom in large unit cell using periodic boundary conditions
nwpw
   simulation_cell
      FCC 38.0     #large cell
   end
   xc pbe96
   mult 3
  lmbfgs
end
task pspw energy
#recalculate using free-space (aperiodic) boundary conditions
nwpw
   simulation_cell
      FCC 38.0     #large cell
      boundary_conditions aperiodic
   end
   xc pbe96
   mult 3
  lmbfgs
end
task pspw energy