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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