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SpecE8 Residuals too large or *N-R didn't converge...

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Hello,

In the SpecE8 program, I incorporated all necessary compounds to be mixed in solution. However, when the program ran the simulation, an error message displayed that the residuals were too large or that *N-R didn't converge. When I played around with the constraints on the initial system, trying to balance charge, etc..., the simulation did sometimes balance but with either 200%+ error, or balanced elements which resulted in a solution mass of greater than 1X10^171kg.

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Hello,

In the SpecE8 program, I incorporated all necessary compounds to be mixed in solution. However, when the program ran the simulation, an error message displayed that the residuals were too large or that *N-R didn't converge. When I played around with the constraints on the initial system, trying to balance charge, etc..., the simulation did sometimes balance but with either 200%+ error, or balanced elements which resulted in a solution mass of greater than 1X10^171kg.

Hello:

Can you attach a script so I can take a look?

Regards,

Tom Meuzelaar

RockWare, Inc.

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Oh sorry, I just realized I didn't attach it. Here it is.

The trouble is that you have such a high uranium concentration (~1000 mg/kg), and it's difficult to create a model that's initially stable.

A couple of things you might try:

- cast your concentrations in mg/kg rather than activities

- swap other U6+ species in for UO2++

The attached gets you a bit closer.

Hope that helps,

Tom Meuzelaar

RockWare, Inc.

SpecE8 basis 1 carbonate_revised.sp8

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