Please include a simple script (using the # button) that demonstrates the problem.
SOLUTION 2 temp 25 pH 6.5 pe 4 redox pe units mg/l density 1 Cs 0 Li 0 Rb 0 S(6) 0 #-water 0.003 # kg -water 3ENDUSE solution 2REACTION 1 Al2O3 1 CaO 1 Cs2O 1 Fe2O3 1 #FeO 1 K2O 1 Li2O 1 MgO 1 MnO 1 Na2O 1 Quartz 1 Rb2O 11e-9 molesSELECTED_OUTPUT 2-file equilibrium_phases.pqiUSER_PUNCH 210 p = SYS("phases", count , name$ , type$ , moles )20 s$ = "EQUILIBRIUM_PHASES 1" + EOL$30 FOR i = 1 TO count40 s$ = s$ + name$(i) + " 0 0 " + EOL$50 NEXT i60 s$ = s$ + "END" + EOL$70 PUNCH s$ENDSELECTED_OUTPUT 2-active falseENDINCREMENTAL_REACTIONS trueUSE solution 2REACTION 1 Al2O3 9.87 CaO 3.9 Cs2O 0.003 Fe2O3 1.49 #FeO 0 K2O 3.02 Li2O 0.024 MgO 2.41 MnO 0.05 Na2O 3.06 Quartz 76.16 Rb2O 0.002 #0.0151e3 0.0001e3 0.005e3 0.01e3INCLUDE$ equilibrium_phases.pqiEND
Here are a few comments about why your script fails.First, SOLUTION_SPECIES is used to define aqueous species. You have defined some aqueous species and some minerals in this data block. You should either use another database that has the elements that you need (like llnl.dat), or remove all of the minerals from SOLUTION_SPECIES and include all relevant aqueous species. Second, you do not need to define a PHASE for each item that you have in REACTION. You can use chemical formulas like MgO in REACTION without defining MgO in PHASES.Third (and most importantly), with REACTION, you are adding moles of elements to the solution, that is, the dissolved concentrations. You are trying to add tens or hundreds of moles of solutes without any sinks (EQUILIBRIUM_PHASES), and PHREEQC cannot deal with concentrations that high.One calculation that would make sense is to find the stable mineral assemblage that would result from complete equilibration of the rock with water. The calculation would assume geologic time and essentially complete dissolution of the rock and reprecipitation of the stable phases (so even this is not too reasonable). Here is a script that blindly considers all of the phases in the llnl.dat database as potential stable phases. I have modified the solution volume to be 3 liters (actually kg water) because PHREEQC works best with a solution volume near 1 liter. I have increased the reaction by a factor of 1000 as well. This is a difficult problem for PHREEQC with the many moles and many phases involved. I have incrementally added the entire reaction to help with the numerics of the calculation. I doubt the calculation makes too much sense because all minerals were considered, many of which are unlikely to form. The final solution has only 1e-3 kg of water remaining after the stable phases have formed. Hopefully, the calculation will give you an idea about how you want to proceed. I don't see what your were trying to do with your original calculation. Perhaps you meant to include the minerals that you had in SOLUTION_SPECIES in EQUILIBRIUM_PHASES. This calculation runs for me with llnl.dat, but I don't think it is very robust. Code: [Select]SOLUTION 2 temp 25 pH 6.5 pe 4 redox pe units mg/l density 1 Cs 0 Li 0 Rb 0 S(6) 0 #-water 0.003 # kg -water 3ENDUSE solution 2REACTION 1 Al2O3 1 CaO 1 Cs2O 1 Fe2O3 1 #FeO 1 K2O 1 Li2O 1 MgO 1 MnO 1 Na2O 1 Quartz 1 Rb2O 11e-9 molesSELECTED_OUTPUT 2-file equilibrium_phases.pqiUSER_PUNCH 210 p = SYS("phases", count , name$ , type$ , moles )20 s$ = "EQUILIBRIUM_PHASES 1" + EOL$30 FOR i = 1 TO count40 s$ = s$ + name$(i) + " 0 0 " + EOL$50 NEXT i60 s$ = s$ + "END" + EOL$70 PUNCH s$ENDSELECTED_OUTPUT 2-active falseENDINCREMENTAL_REACTIONS trueUSE solution 2REACTION 1 Al2O3 9.87 CaO 3.9 Cs2O 0.003 Fe2O3 1.49 #FeO 0 K2O 3.02 Li2O 0.024 MgO 2.41 MnO 0.05 Na2O 3.06 Quartz 76.16 Rb2O 0.002 #0.0151e3 0.0001e3 0.005e3 0.01e3INCLUDE$ equilibrium_phases.pqiEND