HI,
i am having problems with some calculations in react,
I am making a pH sliding of Zn++, i put the calculations with charge balance of Cl- and without charge balance.
I get error for the charge balance, and the calculations stop for the pH of ~8.5
"Caution: molality of Cl- component forced negative by charge balance: -2.782e-007
*N-R didn't converge after 400 its., maximum residual = 4.83e+121, Xi = 0.5800
Cutting step size to find solution
Residuals too large, 662-th interation
-- Didn't wake up, abandoning path"
For the sliding without the balance using react and even SpecE8 it can't compute from pH ~12.5 to ~13.8 but can compute for pH of 14.
Why is that?
I also find out that if i change the delxi from 0.01 to 0.001, making more dots the programs crushs and stops the compute arouth pH ~3.5 - ~6. Why is that? shouldn't it calculate the same for all?
with_CB.rea
without_CB.rea