QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on February 11, 2025, 02:41

Title: pdos-mpsh
Post by: Jahanzaib 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)

Title: Re: pdos-mpsh
Post by: Jahanzaib on March 10, 2025, 16:20

any one can answer this?

Title: Re: pdos-mpsh
Post by: Anders Blom on March 12, 2025, 08:23

This should be possible by using https://docs.quantumatk.com/manual/Types/Projection/Projection.html instead of ProjectionList. There is no GUI support for that though, so you have to edit the script by hand.