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: [email protected] <[email protected]> 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 < [email protected]> 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 > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
