[Wien] Hard charge convergence

[Luis Ogando]

Dear Prof. Tran,

   Thank you again !
   All the best,
                  Luis


2014-09-02 17:32 GMT-03:00 <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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>>
>>
>>
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