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
_______________________________________________
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 users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
