[Wien] Hard charge convergence

[tran at theochem.tuwien.ac.at]

What is important for geometry optimization is to require also force
convergence (-fc) with a value like 0.5 or 1 (see user's guide).


On Tue, 2 Sep 2014, Luis Ogando wrote:

> Dear Professor Tran,
> 
>    Thank you for your response.
>    Actually, I am doing structure optimization, so energy is the most
> important parameter (and forces due to free parameters). Perhaps, I am being
> too strict when asking for charge convergence during structure optimization.
> What is your opinion ?
>    Thank you again.
>    All the best,
>                      Luis
> 
> 
> 2014-09-02 16:59 GMT-03:00 <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
> 
> 
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