Frank Bok Posted January 16, 2019 Share Posted January 16, 2019 Hello, I have prepared a database (attached) and both TEdit and React are loading the file without any warning. But even the simplest calculations fail and give an error message like this: Quote Solving for initial system. Loaded: 5 aqueous species, 0 minerals, 0 gases, 0 surface species, 4 elements, 0 oxides. Newton-Raphson did not converge after 999 iterations, maximum residual = 1, Xi = 0.0000 Largest residual(s): Resid Resid/Totmol Cbasis --------------------------------------------------------- Cl- 1.007e+200 1 3.406e-109 Na+ 2.007e+200 1 6.813e-109 --------------------------------------------------------- Is there a way to locate the error to make it work? Thank you in advance and best regards, Frank thermo_test.tdat Test.rea Quote Link to comment Share on other sites More sharing options...
Brian Farrell Posted January 16, 2019 Share Posted January 16, 2019 Hi Frank, The biggest problem is that you’re missing values for Bdot and the water activity coefficient terms in the Tables section of your thermo dataset. You’ll probably also want to set real values for the ion size parameter for the basis and aqueous species, since 500 is currently being used. For more information, please see the Thermo Datasets chapter of the GWB Reference Manual. Regards, Brian Farrell Aqueous Solutions LLC Quote Link to comment Share on other sites More sharing options...
Frank Bok Posted January 17, 2019 Author Share Posted January 17, 2019 Hi Brian, thank you for the information. Acutally I wanted to use the activity model "phreeqc" so this is one of the reasons I got in this trouble. I should more often remember to "RTFM"... ;-) Thank you and best wishes! Frank Quote Link to comment Share on other sites More sharing options...
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