[QE-users] Issue in plotting O2 orbitals
PARVEEN N/A
parveen1 at cy.iitr.ac.in
Sat Jan 7 05:49:32 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 images associated with these following bands 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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