# Example from Charlton & Parkhurst (2011) Computers & Geosciences, doi:10.1016/j.cageo.2011.02.005
# ftp://brrcrftp.cr.usgs.gov/pub/charlton/iphreeqc/IPhreeqc.pdf
# First run this to generate wateq4f.dat data (gypsumsolubilitywqf.out) then run gypsumsolubilitypitz.ppi to generate Pitzer curve and plot both
SPECIATION
calculationType custom
calculationMethod -1 # don't plot
database wateq4f.dat
resolution 1
selectedOutputLines auto
CHEMISTRY
SOLUTION 1
END
INCREMENTAL_REACTIONS
REACTION
NaCl 1.0
0 60*0.1 moles
EQUILIBRIUM_PHASES
Gypsum
USE solution 1
SELECTED_OUTPUT
-reset false
USER_PUNCH
-headings NaCl Gypsum_wqf # give gypsum solubility column a unique name
10 PUNCH TOT("Na"), TOT("S(6)")
END