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 <t...@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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