[Wien] Hard charge convergence

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Tue Sep 2 21:59:57 CEST 2014


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
> 
>


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