[Pw_forum] 60 atom Grain boundary...

[Elie Moujaes]

Dear all,
 
I am trying to get the band structure and the DOS of a Grain boundary system of 60 atoms. 
 
(1) The band structure seems ok but when I am trying to set the Fermi energy to be the reference (i.e at 0) where two bands cross, it is not working i.e. I am still getting that the two bands still cross at a negative value (my Fermi energy is -0.098eV). Why is this happening?
 
(2) The DOS of the system is not zero at zero energy (maybe this is a consequence of 1) and it is a bit wiggly as well (see graph attached)
 
 
Thanks in advance
 
Regards
 
Elie Moujaes
University of Nottingham
NG7 2RD
UK 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110125/f6213af7/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GB60DOS.ps
Type: application/octet-stream
Size: 124076 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110125/f6213af7/attachment-0001.obj