# Add external potential
external_potential = AtomicCompensationCharge([
    ('H_As', -0.25),
    ('H_In', 0.25)
    ])

bulk_configuration.setExternalPotential(external_potential)

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------

basis_set = Bassani.InAs_Basis

as_onsite_parameters = SlaterKosterOnsiteParameters(
    element=PeriodicTable.Arsenic,
    angular_momenta=[ 0 , 1 , 2 , 0 ],
    occupations=[ 1.577, 3.012, 0.204, 0.067 ],
    filling_method=SphericalSymmetric,
    ionization_potential=[ -5.9801*eV , 3.5813*eV , 12.1954*eV , 17.8411*eV ],
    onsite_hartree_shift=7.81664*eV,
    onsite_spin_split=ATK_W(PeriodicTable.Arsenic, [ "4s", "4p", "4p", "4s" ]),
    onsite_spin_orbit_split=[0.0,2*0.1763,0.0, 0.0]*eV,
    )

in_onsite_parameters = SlaterKosterOnsiteParameters(
    element=PeriodicTable.Indium,
    angular_momenta=[ 0 , 1 , 2 , 0 ],
    occupations=[ 1.113, 1.668, 0.300, 0.059 ],
    filling_method=SphericalSymmetric,
    ionization_potential=[ 0.3333*eV , 6.4939*eV , 12.1954*eV , 17.8411*eV ],
    onsite_hartree_shift=3.34624*eV,
    onsite_spin_split=ATK_W(PeriodicTable.Indium, ["5s", "5p", "5p", "5s"]),
    onsite_spin_orbit_split=[0.0,2*0.1248,0.0, 0.0]*eV
)
h_onsite_parameters = SlaterKosterOnsiteParameters(
    element=PeriodicTable.Hydrogen,
    angular_momenta=[ 0 ],
    occupations=[ 1],
    filling_method=SphericalSymmetric,
    ionization_potential=[ 0.6*eV  ],
    onsite_hartree_shift=ATK_U(Hydrogen, ['1s']),
    onsite_spin_split=[[0.0]]*eV,
    )
offsite_parameters = basis_set.offsiteParameters()
basis_set = SlaterKosterTable(
                arsenic = as_onsite_parameters,
                indium = in_onsite_parameters,
                hydrogen = h_onsite_parameters,
                in_as_sds =  offsite_parameters['in_as_sds'],
                in_as_pdp =  offsite_parameters['in_as_pdp'],
                in_as_sss =  offsite_parameters['in_as_sss'],
                in_as_pds =  offsite_parameters['in_as_pds'],
                in_as_ddp =  offsite_parameters['in_as_ddp'],
                as_in_pds =  offsite_parameters['as_in_pds'],
                as_in_pdp =  offsite_parameters['as_in_pdp'],
                in_as_dds =  offsite_parameters['in_as_dds'],
                as_in_s1ps = offsite_parameters['as_in_s1ps'],
                in_as_s1ps = offsite_parameters['in_as_s1ps'],
                in_as_ppp =  offsite_parameters['in_as_ppp'],
                in_as_s1s1s =offsite_parameters['in_as_s1s1s'],
                in_as_pps =  offsite_parameters['in_as_pps'],
                in_as_ddd =  offsite_parameters['in_as_ddd'],
                as_in_s1ss = offsite_parameters['as_in_s1ss'],
                as_in_sps =  offsite_parameters['as_in_sps'],
                as_in_s1ds = offsite_parameters['as_in_s1ds'],
                in_as_s1ds = offsite_parameters['in_as_s1ds'],
                as_in_ss1s = offsite_parameters['as_in_ss1s'],
                in_as_sps =  offsite_parameters['in_as_sps'],
                as_in_sds =  offsite_parameters['as_in_sds'],
                h_as_sss = [(0.5*Ang, -3.5*eV), (1.0*Ang, -3.5*eV), (1.25*Ang, -3.5*eV),
                            (1.5*Ang, -3.5*eV), (1.6*Ang, -3.5*eV), (1.7*Ang, -3.5*eV),
                            (1.8*Ang, -3.5*eV), (1.9*Ang, -3.5*eV), (2.0*Ang, -3.5*eV),
                            (2.1*Ang, -3.5*eV), (2.2*Ang, 0.0*eV)],
                h_in_sss = [(0.5*Ang, -3.5*eV), (1.0*Ang, -3.5*eV), (1.25*Ang, -3.5*eV),
                            (1.5*Ang, -3.5*eV), (1.6*Ang, -3.5*eV), (1.7*Ang, -3.5*eV),
                            (1.8*Ang, -3.5*eV), (1.9*Ang, -3.5*eV), (2.0*Ang, -3.5*eV),
                            (2.1*Ang, -3.5*eV), (2.2*Ang, 0.0*eV)],
                h_as_sps = [(0.5*Ang, 4.5*eV), (1.0*Ang, 4.5*eV), (1.25*Ang, 4.5*eV),
                            (1.5*Ang, 4.5*eV), (1.6*Ang, 4.5*eV), (1.7*Ang, 4.5*eV),
                            (1.8*Ang, 4.5*eV), (1.9*Ang, 4.5*eV), (2.0*Ang, 4.5*eV),
                            (2.1*Ang, 4.5*eV), (2.2*Ang, 0.0*eV)],
                h_in_sps = [(0.5*Ang, 4.5*eV), (1.0*Ang, 4.5*eV), (1.25*Ang, 4.5*eV),
                            (1.5*Ang, 4.5*eV), (1.6*Ang, 4.5*eV), (1.7*Ang, 4.5*eV),
                            (1.8*Ang, 4.5*eV), (1.9*Ang, 4.5*eV), (2.0*Ang, 4.5*eV),
                            (2.1*Ang, 4.5*eV), (2.2*Ang, 0.0*eV)],
    )