Hi Mostafa, Thank you for the assistance. If I set tot_charge=+1, wouldn't this require o switch-on the ESM mode?
On Wed, Aug 10, 2016 at 8:59 PM, Mostafa Youssef <[email protected]> wrote: > Also note that you have one sodium atom and you did not set tot_charge to > +1. So you are actually modeling Na+ and an electron. It is very difficult > to predict the outcome of this calculation (metallic solution vs. > insulating one) in a vc-relax calculation. If your goal is to model Na+, > then tot_charge=+1 guarantees an insulating solution and as such no large > smearing is needed. > > > > Regards, > Mostafa > MIT > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
