[QE-users] issue with fermi level value

Bhargab Kakati bhrgabkakati at iasst.res.in
Thu Aug 1 22:19:12 CEST 2024


Dear experts,

I am trying to calculate the band structure of a system using vasp and 
quantum espresso. In both the cases, the band structure is almost same 
but there is a mismatch in the position of fermi level. VASP yields a 
p-type semiconductor while QE gives an n-type semiconductor. What might 
be the issue here? I have attached the snaps of band structures along 
with input files. Any help would be greatly appreciated.

Thanks.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bands.zip
Type: application/zip
Size: 56086 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240802/1a4d4d14/attachment.zip>


More information about the users mailing list