new XMLD
atom Co

ground_state 2p6 3d7

scaler_coulomb     $elel
scaler_so_coupling $so-c

polar_in       0  0.5 0.866
polar_in2      1   0   0

threshold_corr   $thre 
core_hole_broad  $core
wming1           $wmin
wdifg1           $wdif
deltag1          $dcor
emid_xmcd  789

scaler_xtal_field  1.00   ! fixed, woud be redundant with qpor qppi
begin_xtal
 1.0
  $dist 0.000  $warp  $qpor    ! porphine N
 -$dist 0.000 -$warp  $qpor
  0.00  $dist  $warp  $qpor
  0.00 -$dist -$warp  $qpor
  $disp 0.000  $disv  $qppi    ! porphine N pi
 -$disp 0.000  $disv  $qppi
  0.00 -$disp  $disv  $qppi
 -0.00 -$disp  $disv  $qppi
  $disp 0.000 -$disv  $qppi    
 -$disp 0.000 -$disv  $qppi
  0.00 -$disp -$disv  $qppi
 -0.00 -$disp -$disv  $qppi
end_xtal