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General Questions and Answers / pdos-mpsh
« on: February 11, 2025, 02:41 »
Dear Expert,
This is my code for MPSH, where I am analyzing atom 112 (Ni) to determine which d-orbitals contribute to the valence and conduction bands. I have also obtained the PDOS and attempted to map the energy levels with the PDOS. I have explored multiple approaches, including this one and some other options. I have attached both the PDOS and MPSH results for reference. my question is - in MPSH, is there a way to adjust the code where we can d-orbital splitting (like which one is dxy etc)
# -------------------------------------------------------------
# Molecular Energy Spectrum
# -------------------------------------------------------------
molecular_energy_spectrum = MolecularEnergySpectrum(
configuration=configuration,
energy_zero_parameter=FermiLevel,
projection_list=ProjectionList(atoms=[112], angular_momenta=[2])
)
nlsave('MPSH.hdf5', molecular_energy_spectrum)
nlprint(molecular_energy_spectrum)
This is my code for MPSH, where I am analyzing atom 112 (Ni) to determine which d-orbitals contribute to the valence and conduction bands. I have also obtained the PDOS and attempted to map the energy levels with the PDOS. I have explored multiple approaches, including this one and some other options. I have attached both the PDOS and MPSH results for reference. my question is - in MPSH, is there a way to adjust the code where we can d-orbital splitting (like which one is dxy etc)
# -------------------------------------------------------------
# Molecular Energy Spectrum
# -------------------------------------------------------------
molecular_energy_spectrum = MolecularEnergySpectrum(
configuration=configuration,
energy_zero_parameter=FermiLevel,
projection_list=ProjectionList(atoms=[112], angular_momenta=[2])
)
nlsave('MPSH.hdf5', molecular_energy_spectrum)
nlprint(molecular_energy_spectrum)