[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 		 	   		  
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