[QE-users] Issue in plotting O2 orbitals

PARVEEN N/A parveen1 at cy.iitr.ac.in
Sun Jan 8 10:06:02 CET 2023


Dear All,
I am trying to make molecular orbitals of a triplet dioxygen molecule (O2)
for which I am using pp.x available in QE. I am able to draw O2 orbitals
upto pi antibonding orbitals which intuitively looks correct to me . After
that, I want to plot a sigma antibonding orbital of O2 but I am getting
strange orbitals.
I have attached the image associated with nband=8 obtained in scf
calculation.

*SCF Calculation: *
 ------ SPIN UP ------------

          k = 0.0000 0.0000 0.0000 ( 63386 PWs)   bands (ev):

   -32.8990 -20.3691 -13.5068 -13.4737 -13.4736  -6.7611  -6.7609  -0.4794
    -0.2502  -0.2384   0.1159   0.1190   0.3989   0.4836   0.6684   0.6830

 ------ SPIN DOWN ----------

          k = 0.0000 0.0000 0.0000 ( 63386 PWs)   bands (ev):

   -31.6516 -18.5901 -12.4773 -11.6393 -11.6393  -4.4978  -4.4978  -0.3969
    -0.2150  -0.1989   0.1618   0.1666   0.5035   0.5457   0.7125   0.7215
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