doit

---- real space grid for pictures of WFs ---------------------

WF_grid_basis conv
WF_grid_directions
2 0 0
0 2 0
0 0 2
WF_grid_subdivision  1 1 1

-------------------------------------------------
ham_cutoff 18
-- the thresholds need to be 0, otherwise the result is symmetry braking
-- the z^2 orbital has different values for the same hopping from the x^2-y^2 orbital
-- cutting them by value leads to a different behaviour of the z^2 from the x^2-y^2 orbital
-- and by hybridization the pz will be different from the px/py or the dxy from the dxz/dyz
WF_ham_threshold 0
WF_coeff_threshold 0
WF_write_coeff_stats on
ham_write_t_stats on

----- ham export grid --------

k_grid_basis prim
k_grid_directions
1 0 0
0 1 0
0 0 1
k_grid_subdivision  1 1 1
k_grid_incl_periodic_points off

-------- NiO --------------

wandef
on
  name Ni 3dxy
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 1
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 3d-2
    fac    1
wandef
on
  name Ni 3dyz
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 1
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 3d-1
    fac    1
wandef
on
  name Ni 3dz2
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 1
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 3d+0
    fac    1
wandef
on
  name Ni 3dxz
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 1
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 3d+1
    fac    1
wandef
on
  name Ni 3dx2-y2
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 1
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 3d+2
    fac    1

wandef
on
  name O 2py
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 2
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 2p-1
    fac    1
wandef
on
  name O 2pz
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 2
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 2p+0
    fac    1
wandef
on
  name O 2px
  emin -9
  emax   +1.5
  de 0.0
  contrib
    site 2
    difvec 0 0 0
    xaxis 1 0 0
    zaxis 0 0 1
    orb 2p+1
    fac    1
