Tom-
Tom, thanks for catching the units error. I fixed the script (attached below) to read the values as molal and that greatly improves the situation, but the values produced manually still do not replicate the values reported via the script.
For example, the "manual" model yields
Hematite 3.7604s/sat
Goethite 1.3588s/sat
Jarosite-K -2.5521
Fe(OH)3(ppd) -2.7895
While the script yields
Hematite 3.187
Goethite 1.072
Jarosite-K -3.295
Fe(OH)3(ppd) -3.077
For the first set of conditions in the jarosite.txt file. Any ideas??
Jarosite Script 2.sp8