[Pw_forum] vc-relax not converge

[Nkosinathi Malaza]

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 <myoussef at mit.edu> 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
>
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