[QE-users] How to get information about nbnd of a particular metal oxide?

[Ankit Sirohi]

Dear Mubeen,

The number of bands or nbnd represents the number of orbitals and its value
depends on the number of electrons. The number of electrons considered in a
particular pseudopotential file can be found from the SCF calculation.
Suppose in the SCF calculation output file there are 32 electrons than
there will be 16 valence bands. The 17th band will be the first conduction
band. So if we set nbnd to be equal to 21 then the energy calculation will
be done for 16 valence bands and 5 conduction bands.


Ankit Sirohi,
Research Scholar
IIT Patna

On Sun, Aug 9, 2020 at 2:31 PM Mubeen Jamal <mubeenjamal123 at gcuf.edu.pk>
wrote:

> I made the required changes in the input file and set occupations as
> fixed. kindly tell about nbnd
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