> On 15 Aug 2018, at 19:26, JAY Antoine <[email protected]> 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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