[Wien] Charge convergence

[Lyudmila Dobysheva]

11.07.2017 23:31, Luis Ogando wrote:
> :DIS  :  CHARGE DISTANCE       ( 0.0014560 for atom   33 spin 1)
> :DIS  :  CHARGE DISTANCE       ( 0.0014130 for atom   33 spin 1)
>      >> On Tue, Jul 11, 2017 at 9:40 AM, Luis Ogando wrote:
>>>>The energy is finally converged, but the charge is not despite the
>>>>fact that its change is below the limit in the last 10 iterations.
...
>>> > CarbazoleLDAopt.dayfile::CHARGE convergence:  0 0.001 .0004560
>>> > CarbazoleLDAopt.dayfile::CHARGE convergence:  0 0.001 .0004130
>>>> If I am not wrong, the convergence is achieved after 3 consecutive
>>>> iterations with changes below the limit, but in my case this is
>>>> happening for more than 10 iterations  without convergence.

A very small addition: dayfile prints here not :DIS, but :DIS minus 0.001
So, these lines show that the criterium ":DIS smaller than 0.001" is not 
fulfilled yet, the convergence is achieved when negative values appear.

Best wishes
   Lyudmila Dobysheva
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