[Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

saurabh samant saurabhsamant9 at gmail.com
Mon Apr 27 09:49:58 CEST 2015


Dear WIEN2k users,

I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound.
The fermi level at the dosplot is at the top of valence band but in the
bandstructureplot the fermi level is at the middle of the valence and
conduction band. But as far as I know it should be at the top of valence
band. So,why is this discrepancy. Plz help to fix this problem. I am also
attaching dosplot and bandstructure plot for your reference.


Thanking You,
Yours sincerely
Saurabh Samanta
Ph.D. candidate
NIT Raipur
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150427/80063eb6/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 924483-15721.ps
Type: application/postscript
Size: 29826 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150427/80063eb6/attachment-0002.ps>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bandsup.ps
Type: application/postscript
Size: 276985 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150427/80063eb6/attachment-0003.ps>


More information about the Wien mailing list