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Fluoride Speciation, Controlling Factors & Exporting log K

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dlparkhurst:
Post one solution that fails, but use SOLUTION, not solution_spread. I will look at your script if you do that and use the # button above the text box to set off your script.

i_azharkhan:
Dear respected Sir, Thank you so much.

When I run each solution separately using the SOLUTION block, none of them produce errors; all 35 samples run fine on their own.

However, when I try to run all 35 solutions together in one file using SOLUTION_SPREAD, I get many "did not converge" errors in simulation 1 for multiple elements.

Since all the individual solutions run without issue, I am not sure what is wrong in simulation 1 when they are run together. I also do not know which specific solution in the combined run is causing the problem, because the error message just says simulation 1.

Could you please guide me on how to identify exactly which solution is failing in the combined run?

dlparkhurst:
The output file will have the results for each solution in sequence. Each calculation will begin with "Using solution xx". The xx will tell you which solution failed.

If you make a file with one SOLUTION_SPREAD solution that fails, I will look at it. You should not need any additional data blocks if indeed it is the SOLUTION_SPREAD calculation that fails. Unfortunately, the tabs for SOLUTION_SPREAD do not translate in the forum, so I will only edit one SOLUTION_SPREAD entry. Please state the database that you are using.

i_azharkhan:
Thank you for the clarification.

I checked the output file, and the first 14 solutions run correctly without any errors. However, when it reaches solution 15, it shows the "did not converge" error, and after that, there are no more solutions in the output; the run stops at 15.

I will share SOLUTION 15.

Many thanks for your help.

SOLUTION 15
    temp      25
    pH        7.3
    pe        4
    redox     pe
    units     mg/l
    density   1
    F         1.43
    Cl        19
    N(3)      0.08
    N(5)      3.71
    C(4)      0
    Mg        222
    Ca        634
    Na        154
    K         15.5
    Alkalinity 154
    S(6)      2470
    Cu        0.00248
    Zn        0.0209
    Cd        0.0002
    Pb        0.00086
    Fe        70.3
    Mn        1.702
    Al        34.1
    -water    1 # kg
END

dlparkhurst:
I think the problem is with your alkalinity. Alkalinity input is the total alkalinity, including carbonate species, but also aluminum and other alkalinity species. In this solution, the alkalinity derived from aluminum is greater than the total alkalinity that you defined.

If you change the Alkalinity heading to C(4), I think the solution will run. At pH 7.3, Alkalinity should be close to C(4), so the error will not be great.

If you add

--- Code: ---PRINT; -alk
--- End code ---

the alkalinity contributions of the various species are printed in a table in the output file.

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