[Wien] Charge convergence

[Luis Ogando]

Dear Prof. Marks, Blaha and Dobysheva,

   First of all, thank you very much for your comments.

*Dear Prof. Marks:*

1) The warning message is related to

WARNING: RKmax reduced due to NMATMAX

but I am aware of this. No reasons to worry about.

2) My system is a molecule (as pointed by Prof. Blaha) with 60 C atoms, 5 N
atoms and 35 H atoms. The cell has vacuum along two of the three directions.
   I believe that the large changes in atomic positions are related to
rotations of the H bonds (is there a way to check it ?). It may explain the
"significant" changes in :DIS without disturbing the energy. Do you believe
that this can also explain the small GREED value ?  MSR1a certainly found
soft modes.


*Dear Prof. Blaha:*
1) I thought that once the -cc and -ec criteria are fulfilled, the
optimization process stops changing the structure. Now I know that the stop
criterium is more complex than this (obviously, the forces have to be taken
into account in a minimization process)


*Dear Prof. Dobysheva:*
1) Thank you for your clarification. It will be useful.

   All the best,
                     Luis



2017-07-12 7:35 GMT-03:00 Lyudmila Dobysheva <lyuka17 at mail.ru>:

> 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 here
> three times.
>
> Best wishes
>   Lyudmila Dobysheva
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