[Wien] Hard charge convergence

[Luis Ogando]

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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