[QE-users] SCF convergeance without smearing when HO and LU are closed

[Stefano Baroni]

> On 15 Aug 2018, at 19:26, JAY Antoine <Antoine.JAY at isae-supaero.fr> wrote:
> 
> Dear all,
> I'm performing a charge +2 supercell calculation for a silicon divacancy.
> The highest occupied and lowest unoccupied electronic states are very close:
> 6.1233   and 6.1405 so that I have to use a smearing for the scf calculation.
> 
> Now I need to obtain the wfc and electronic states without smearing.
> 
> What do you suggest to me?
> 
> I already try all the possible combinations of the following parameters:
> mixing_mode, mixing_beta, startingwfc.

Why not doing a simple non-selfconsistent calculation?

SB

— 
Stefano Baroni - Trieste —  http://stefano.baroni.me <http://stefano.baroni.me/> 




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