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« on: December 20, 2023, 15:49 »
Dear Admin and Colleagues,
I have been attempting to simulate the five 3d orbitals of Fe in LaFeO3—namely, dxy, dxz, dyz, dx2-dy2, and dz2—through spin-polarized DFT+U simulations. I utilized PDOS with the "projections=ProjectOnOrbitalsByElement" setting, and it worked well, producing the DOS of the mentioned orbitals in one spin (refer to the attached file). However, I require both spin-up and spin-down positions. Can you help me to simulate the DOS in both spin?
Additionally, I tried manually adding sub-orbitals for the Fe 3d orbitals in the script (as shown below), but encountered an error as the software does not recognize the azimuthal quantum number.
# Basis Set
#----------------------------------------
iron_3d_dxy = ConfinedOrbital(
principal_quantum_number=3,
angular_momentum=2,
azimuthal_quantum_number=0,
radial_cutoff_radius=7.117*Bohr,
confinement_start_radius=5.117*Bohr,
additional_charge=0,
confinement_strength=12.5*Hartree,
confinement_power=2,
radial_step_size=0.001*Bohr,
)
iron_3d_dxz = ConfinedOrbital(
principal_quantum_number=3,
angular_momentum=2,
azimuthal_quantum_number=1,
radial_cutoff_radius=7.117*Bohr,
confinement_start_radius=5.117*Bohr,
additional_charge=0,
confinement_strength=12.5*Hartree,
confinement_power=2,
radial_step_size=0.001*Bohr,
)
iron_3d_dyz = ConfinedOrbital(
principal_quantum_number=3,
angular_momentum=2,
azimuthal_quantum_number=2,
radial_cutoff_radius=7.117*Bohr,
confinement_start_radius=5.117*Bohr,
additional_charge=0,
confinement_strength=12.5*Hartree,
confinement_power=2,
radial_step_size=0.001*Bohr,
)
iron_3d_dx2_y2 = ConfinedOrbital(
principal_quantum_number=3,
angular_momentum=2,
azimuthal_quantum_number=3,
radial_cutoff_radius=7.117*Bohr,
confinement_start_radius=5.117*Bohr,
additional_charge=0,
confinement_strength=12.5*Hartree,
confinement_power=2,
radial_step_size=0.001*Bohr,
)
iron_3d_dz2 = ConfinedOrbital(
principal_quantum_number=3,
angular_momentum=2,
azimuthal_quantum_number=4,
radial_cutoff_radius=7.117*Bohr,
confinement_start_radius=5.117*Bohr,
additional_charge=0,
confinement_strength=12.5*Hartree,
confinement_power=2,
radial_step_size=0.001*Bohr,
)
iron_4f = ConfinedOrbital(
principal_quantum_number=4,
angular_momentum=3,
radial_cutoff_radius=3.337*Bohr,
confinement_start_radius=1.337*Bohr,
additional_charge=0.013,
confinement_strength=12.5*Hartree,
confinement_power=2,
radial_step_size=0.001*Bohr,
)
IronBasis = BasisSet(
element=PeriodicTable.Iron,
orbitals=[iron_3s, iron_3p, iron_3d_dxy, iron_3d_dxz, iron_3d_dyz, iron_3d_dx2_y2, iron_3d_dz2, iron_4p, iron_4s_0, iron_4f],
occupations=[2.0, 6.0, 6.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
hubbard_u=[0.0, 0.0, 5.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]*eV,
dft_half_parameters=Automatic,
filling_method=SphericalSymmetric,
onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]*eV,
pseudopotential=NormConservingPseudoPotential("normconserving/26FE.16.GGAPBE.zip"),
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