The nscf was the sollution, Thank you very much Stefano
Antoine Jay On Wednesday, August 15, 2018 21:09 CEST, Stefano Baroni <bar...@sissa.it> wrote: On 15 Aug 2018, at 19:26, JAY Antoine <antoine....@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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