[QE-users] Assistance with Plotting Individual Spin Channels of Molecular Orbitals in Transition Metal-Porphyrin System

[Prem Prakash Sahu]

Dear QE Community,

I am currently working on a transition metal-porphyrin system where vanadyl
(V=O) is ligated to a porphyrin molecule, in an isolated state, using
Quantum ESPRESSO. I am performing calculations at the gamma point only.
After running an SCF calculation, I observed the following:

Spin-up: HOMO-LUMO: 178-179
Spin-down: HOMO-LUMO: 177-178.

I wanted to visualize the individual molecular orbitals to inspect how my
alpha (spin-up) and beta (spin-down) molecular orbitals (MOs) look. For
this, I ran a postprocessing step using `pp.x` with the following input:

***********************************************************************************************************************************************
&INPUTPP
    outdir = './out'
    prefix = 'SP_VO-por_chrom_PBE_vdW+U_111'
    filplot   = 'SP_VO-por_chrom_PBE_vdW+U_111_MO.dat',
    plot_num  = 7,
    kpoint    = 1,
    kband(1)  = 177,
    kband(2)  = 179,
    lsign     = .true.,
/
&PLOT
    fileout       = 'SP_VO-por_chrom_PBE_vdW+U_111_MO.cube',
    iflag         = 3,
    nfile         = 1,
    output_format = 6,
    weight(1)     = 1.0,
    filepp(1)     = 'SP_VO-por_chrom_PBE_vdW+U_111_MO.dat'
/
**************************************************************************************************************************************************

However, I did not obtain the expected individual orbitals for the
specified range (177-179) in the spin-up and spin-down channels. From the
documentation, I noticed the `spin_component` option for `plot_num = 7`,
but it seems to deal with directional magnetization, which is not what I
need.

I must plot these orbitals individually because I need to confirm the
correct d-orbital assignment on the vanadium atom, specifically to
crosscheck the spin-up and spin-down HOMO-LUMO orbitals. Having this
information will help ensure that the electronic structure is correctly
represented.

 Could anyone kindly suggest how I can resolve this or point me in the
right direction to achieve the individual plots for these orbitals?

Any guidance would be much appreciated.

Best regards,
Prem Prakash Sahu
University of Florence
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