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[Konstantin Rushchanskii <Konstantin.Rushchanskii@physik.uni-regensburg.de>]

Dear Nuno Galamba,


sometimes (see Fig.3 in http://prola.aps.org/abstract/PRB/v46/i16/p10134_1)
LDA can predict NaCl electronic structure as a semimetallic.
May be you should check also this peculiarity too, it can be crucial for
convergence.

Xavier Gonze wrote:

> The fact that the energy does not converge in 50 SCF steps is very 
> strange for NaCl, that
> should be a good insulator. 


Sincerely,
K.R.