[QE-users] Mismatch of band structures calculated using PPs with and without atomic wavefunctions

[Rajender Tiwari]

Dear All,

I noticed a mismatch in the band structure of a 2D system when calculated
using PPs with and without atomic wavefunctions. Apparently, this material
has two minima at the conduction band laying at two different high symmetry
points A and B. The CBM is predicted to be at A point when using the PPs
containing atomic wavefunction while it is at B point when using the PPs
which do not contain atomic wavefunction. Below is a snapshot. Any
suggestion to tackle this problem is highly appreciated.
[image: image.png]


Many Thanks!

--
Regards,
*Rajender Tiwari, Ph.D.*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220414/c5cd4c0c/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image.png
Type: image/png
Size: 22965 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220414/c5cd4c0c/attachment.png>