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Dear all,<BR>
<BR>
I am trying to get the band structure and the DOS of a Grain boundary system of 60 atoms. <BR>
<BR>
(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?<BR>
<BR>
(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)<BR>
<BR>
<BR>
Thanks in advance<BR>
<BR>
Regards<BR>
<BR>
Elie Moujaes<BR>
University of Nottingham<BR>
NG7 2RD<BR>
UK<BR> </body>
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