[Pw_forum] DOS of a 60 carbon grain boundary system

[Elie Moujaes]

Dear all,
I am trying to reproduce calculations done on the electronic DOS of a 60 carbon system. I have got that the DOS is around 0.2 at the Fermi level whereas the calculations done previously got that it is exactly zero. In addition their curve seems sharper than mine. I used degauss=0.01 in nscf and scf calculations. the grid for scf was  4 4 1 whilst it was 9 9 1 for nscf. You will find attached the ps file of the DOS. Can anyone advise me on that?
Thanks
Eie Moukaes
University of NottinghamNG7 2RDUK 		 	   		  
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