[QE-users] ?==?utf-8?q? SCF convergeance without smearing when HO and LU are closed

[JAY Antoine]

The nscf was the sollution,

Thank you very much Stefano

Antoine Jay

On Wednesday, August 15, 2018 21:09 CEST, Stefano Baroni <baroni at sissa.it> wrote:

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  
 


 
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