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

[Giovanni Cantele]

If I'm not wrong, for spin polarized calculations the kpoints are doubled.
Each subset is assigned to a given spin. In this case, to visualize your
HOMO and LUMO you should carry out
a run with
kpoint(1) = 1
kpoint(2) = 2
that will double the number of output wave functions. Among these, you
should consider the ones that correspond to your HOMO and your LUMO.
Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 15 ott 2024 alle ore 23:18 Prem Prakash Sahu <
premprakash.sahu at unifi.it> ha scritto:

> 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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