[Pw_forum] reusing wfc/charge density for nscf calculation with different total charge

[Alexey Akimov]

Dear all,

I'm trying to use one of the methods to improve the band gaps (e.g. see Gaiduk, Firaha, Staroverov, PRL 108, 253005). The method requires the scf calculation for the charged system followed by the nscf calculations for the neutral system, but starting with the wavefunction/charge density obtained for the charged system. However, when PW (with the input for nscf calculations for neutral system) tries to read the wavefunction/charge density for the charged system it crashes, because the expected charge is different from the one deduced from the wfc files. So my question is: is it possible to do this trick in QE at all - to use the wfc/density converged for the charged system for the nscf calculations with the neutral system?

Thank you in advance,
Alexey

-- 
Dr. Alexey V. Akimov

Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov_guest at z.rochester.edu