[QE-users] NiO band structure and density of states

[Poonam Kaushik]

I calculated the bandgap and density of states of NiO by using LDA+U  but i
m not getting the same bandgap in the density of states and in
bandstructure also i m not sure this band structure is correct or not. I m
a new user in quantum espresso. I attached my input file and band structure
also. I m confused what can i do further?




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200122/b6e792c2/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NiO_dos_20k.png
Type: image/png
Size: 38200 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200122/b6e792c2/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: band structure.png
Type: image/png
Size: 75470 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200122/b6e792c2/attachment-0001.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nio.scf.in
Type: application/octet-stream
Size: 746 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200122/b6e792c2/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nio.nscf.in
Type: application/octet-stream
Size: 792 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200122/b6e792c2/attachment-0001.obj>