[Pw_forum] 60 atom Grain boundary... (Elie Moujaes)

[Haru Deku]

Dear Elie Moujaes



Do you mean that your calculated Fermi-energy in C60 system is not located
at which the DOS becomes zero even though you got the reasonable band
structure.


If so, I recommend a check for the convergence of Fermi-energy.



For example,


please check the energy convergence against


(1) increase of the number of k-points in nscf calculation, after you
confirm that the KS energy spectrum is converged sufficiently in SCF
calculation (and also should check the convergence against the smearing
width)


(2) change in the mesh in DOS calculation.



May be you will get more reliable and better result.



Hope this helps.



Best Regards.

Haruhiko Dekura




========================================


Haruhiko Dekura


Postdoctoral Fellow


Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama,
Ehime 790-8577, Japan

=====================================



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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