[Wien] Hard charge convergence

[tran at theochem.tuwien.ac.at]

Hi,

It depends on your needs. Just use the command grep to see
if the quantity you are interested in particular (e.g., magnetic moment
or band gap) seems to have reached a degree of convergence
which satisfies you.

F. Tran

On Tue, 2 Sep 2014, Luis Ogando wrote:

> Dear Wien2k community,
> 
>    I would like some general hints for a system with a difficult charge convergence.
>    In my case, I got the energy convergence (-ec 0.0001), but not the charge one (-cc 0.0001).
>    Would it be acceptable to increase the charge convergence criterion to -cc 0.0005 ? I am getting charge changes bellow this value.
>    All the best,
>                     Luis
> 
>