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

[JAY Antoine]

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.

Regards,

Antoine Jay
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