
doit

coefficients_format bin

save_spin_info

#save_bfield

#save_position

gradorder 1

#opendx_interface

keeprunning on


---- 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

#WF_grid_origin    -0.5 -0.5 -0.5





-------------------------------------------------

do_WF_in_real_space on

ham_cutoff 40
WF_ham_threshold 0.001

WF_coeff_threshold 0.001

WF_write_coeff_stats on
ham_write_t_stats on
print_T off


----- 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


automode none


------------------------------------------------------------------------
--------------------------------------------------
wandef
    on
    name Fe1 3d-2up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d-2up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d-2dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d-2dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d-1up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d-1up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d-1dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d-1dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d+0up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d+0up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d+0dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d+0dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d+1up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d+1up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d+1dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d+1dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d+2up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d+2up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 3d+2dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 3d+2dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4s+0up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4s+0up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4s+0dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4s+0dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4p-1up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4p-1up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4p-1dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4p-1dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4p+0up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4p+0up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4p+0dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4p+0dn
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4p+1up
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4p+1up
        fac 1.0 0.0

--------------------------------------------------
wandef
    on
    name Fe1 4p+1dn
    emin -9 -9
    emax -1 -1
    de 1 1
    delower 1 1
    deupper 15 15
    fmin -100 -100
    fmax 100 100
    fdelower 1 1
    fdeupper 1 1
    fheight 0 0
    contrib
        site 1
        difvec 0.0 0.0 0.0
        xaxis 1 0 0
        zaxis 0 0 1
        sxaxis qua
        orb 4p+1dn
        fac 1.0 0.0

