[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230107/bc93dd8a/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 7.tif
Type: image/tiff
Size: 137716 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230107/bc93dd8a/attachment-0005.tif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 8.tif
Type: image/tiff
Size: 222000 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230107/bc93dd8a/attachment-0006.tif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 6.tif
Type: image/tiff
Size: 146420 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230107/bc93dd8a/attachment-0007.tif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 10.tif
Type: image/tiff
Size: 157864 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230107/bc93dd8a/attachment-0008.tif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9.tif
Type: image/tiff
Size: 127958 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230107/bc93dd8a/attachment-0009.tif>


More information about the users mailing list