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Julie

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  1. Gtplot - no Na + K

    Hi Tom, Thank you for providing the info about GtPlot graphs. I've adjusted the O2 in the basis to something more reasonable [fO2(g)= 0.2] and attached the script. It converges and produces a Piper diagram however HCO3+CO3 is not recognised on the diagram (i.e. it plots as zero). Any suggestions? Thanks Tom, Julie Seawater.reaSeawater.rea
  2. Gtplot - no Na + K

    Hi Tom, I'm using version 7 of GWB, release 7.0.6 of SpecE8 and the thermo_phreeqc database. I've attached the script. Having had another look at the Piper diagram, I think the problem I'm encountering is that HCO3+CO3 is not plotting on two of the three graphs that make up the diagram. I think Na+K is plotting ok. I ran the same data through GtPlot using the "Get scatter data" function and used the heading "Carbonate alkalinity" in the text file. That seems to have worked, although I would still like to be able to produce a Piper diagram directly from SpecE8. One other question Tom regarding GtPlot. I'm wanting to plot multiple samples, label them by sample number and include a legend. How do I do that? Thank you! Julie Phr Seawater.sp8
  3. Gtplot - no Na + K

    Hi there, I am attempting to plot a sea water analysis on a Piper diagram using Spec8. Each time I run Spec8 the ouput plots (in Gtplot) as "Na + K" = 0 and likewise that "HCO3 + CO3" = 0. I've run the same data through REACT and get the same result in Gtplot. Below is the sea water analysis I'm using and attached is a pdf of the Gtplot output. Can anyone please advise as to what I may be doing wrong? Thanks Julie Species Weight Concentration Al+++ mg/l 0.001 H3BO3 mg/l 25.5 Ba++ mg/l 0.021 Br- mg/l 67.3 CO3-- mg/l 28.0 Ca++ mg/l 411 Cd++ mg/l 0.00011 Cl- mg/l 19400 Cu++ mg/l 0.0009 F- mg/l 13 Fe++ mg/l 0.0034 H+ pH 8 K+ mg/l 392 Li+ mg/l 0.17 Mg++ mg/l 1290 Mn++ mg/l 0.0004 NO3- mg/l 68.6 Na+ mg/l 10800 O2(aq) mg/l 1766000.0 PO4--- mg/l 0.3 Pb++ mg/l 0.00003 SO4-- mg/l 2708.32 H4SiO4 mg/l 9.9 Sr++ mg/l 8.1 Zn++ mg/l 0.005 Piper diag - Seawater.pdf
  4. Interpreting error message in React

    Hi Tom and thanks, Unfortunately I've encountered an error that will not allow me to attach the script so I've emailed it to you. The message coming from the GWB Forum website is "Upload failed. Please ask the administrator to ensure the uploads directory is available." I've checked with our computer person at this end and they don't think the problem is here. Anyway... the script is attached to an email to you and below is the full error message from REACT. My original purpose was to react the analysis (of a rock) with rainwater which I simply described as 1g of SiO2(aq) in the Reactants tab. The same error occurs no matter what other variables I may select (i.e. I've left the Reactants tab blank and I've not entered a timeframe) which leads me to think that I'm misunderstaning how to use REACT and am not entering data correctly. Also, I've encountered the same 'N-R didn't converge after 999 iterations' before for much simpler analyses. Julie Solving for initial system. Loaded: 200 aqueous species, 168 minerals, 3 gases, 0 surface species, 48 elements, 2 oxides. *N-R didn't converge after 999 its., maximum residual = 1, Xi = 0.0000 Largest residual(s): Resid Resid/Totmol Cbasis -------------------------------------------------------- Fe++ 1.966e+201 1 1.#QO Al+++ 3.054e+201 1 1.#QO Mg++ 1.715e+201 1 1.#QO Ca++ 1.966e+201 1 1.#QO SiO2(aq) 1e+200 1 1.#QO Ag+ 2.179e+202 1 1.#QO H2AsO4- 1.048e+201 1 1.#QO Ba++ 9.086e+200 1 1.#QO Be++ 3.271e+200 1 1.#QO Cd++ 2.016e+201 1 1.#QO Ce+++ 4.178e+201 1 1.#QO Co++ 7.18e+200 1 1.#QO CrO4-- 9.075e+200 1 1.#QO Cs+ 2.748e+200 1 1.#QO Cu++ 1.966e+201 1 1.#QO Ga+++ 8.892e+201 1 1.#QO Hf++++ 6.728e+201 1 1.#QO In+++ 1.508e+201 1 1.#QO K+ 2.091e+202 1 1.#QO La+++ 4.319e+201 1 1.#QO Li+ 3.599e+200 1 1.#QO Mn++ 1.099e+201 1 1.#QO MoO4-- 7.438e+200 1 1.#QO Na+ 2.28e+202 1 1.#QO Ni++ 1.626e+201 1 1.#QO Pb++ 3.28e+201 1 1.#QO Rb+ 3.748e+200 1 1.#QO ReO4- 1.404e+200 1 1.#QO SO4-- 6.356e+204 1 1.#QO Sb(OH)3(aq) 1e+200 1 1.#QO Sc+++ 1.508e+201 1 1.#QO SeO3-- 9.075e+200 1 1.#QO Sn++ 1.239e+201 1 1.#QO Sr++ 2.016e+201 1 1.#QO Th++++ 1.617e+204 1 1.#QO Ti(OH)4(aq) 1e+200 1 1.#QO Tl+ 1.748e+200 1 1.#QO UO2++ 3.38e+201 1 1.#QO VO++ 1.084e+201 1 1.#QO WO4-- 6.279e+200 1 1.#QO Y+++ 3.798e+201 1 1.#QO Zn++ 2.106e+201 1 1.#QO Zr(OH)2++ 2.058e+213 1 1.#QO F- 2.65e+202 1 1.#QO Cl- 1.211e+203 1 1.#QO HPO4-- 3.275e+204 1 1.#QO --------------------------------------------------------
  5. Hi there, As a new user of GWB I'm still working my way through the basics and am wondering if anyone can help me with the following error message that I've received in React: Solving for initial system. Loaded: 200 aqueous species, 168 minerals, 3 gases, 0 surface species, 48 elements, 2 oxides. *N-R didn't converge after 999 its., maximum residual = 1, Xi = 0.0000 Largest residual(s): Thank you! Julie
  6. Decoupling iron in a script

    Hi Tom, I downloaded another copy of the thermo_phreeqc.dat and the warning messages have disappeared - thanks! Julie
  7. Decoupling iron in a script

    Hi Tom, Attached is a copy of the warning message about incorrect mole weights for various iron species and minerals. Thanks Julie Fe_Mole_weight_error.doc
  8. Decoupling iron in a script

    Hi Tom and thank you! That's working and I'm getting the saturation indices I expected. I do have one more question for you though... I am getting warning messages in the run window indicating that the more weight for all Fe species are incorrect and that what was expected is different to the calculated value. Did you get these same messages when you ran the script? Thanks Tom! Julie
  9. Decoupling iron in a script

    Hi Tom, Attached is the script (BoreChem sp8 Script.txt) and the input file (BoreChem Input.txt). I'm using 'thermo_phreeqc.dat' as it's provided with GWB (ie. I've made no changes). A couple of things seem to be happening: On reading the input file Fe3+ does not appear in the basis list (only Fe2+). As the script runs a series of warnings appear in the Run window that relate to the mole weight of various Fe species being incorrect. I am using the output of the PHREEQC program to compare the saturation results I'm getting from GWB. In both cases 'thermo_phreeqc.dat' is being used and the input data are the same. Because Fe3+ is not being recognised I'm missing a series of Fe3+ bearing phases (hematite, goethite etc.) in the output from GWB which appear in the output of PHREEQC. I hope that makes sense! Julie BoreChem_sp8_Script.txt BoreChem_Input.txt
  10. Decoupling iron in a script

    Thank you Tom! I've included 'decouple Iron' in the script and it is being read however I'm not sure of where to put it to take effect. If I include it prior to the reading of the input file i.e. prior to: set in_id [open "BoreChem Input.txt" r] I get an error "Can't find Iron to decouple". If I include it in the script after the above line then the Fe3+ value is not being read by SpecE8 as I'm using thermo_phreecq.dat as the database and it does not recognise Fe3+ in the input file. Because Fe3+ is not read into SpecE8, the decoupling of Iron isn't possible. My question is, do I need to add Fe3+ to thermo_phreecq.dat to resolve this? Thanks Tom! Julie
  11. Decoupling iron in a script

    Hello, I'm running a script (slightly adapted from that on p 269 of the Reference Manual) in SpecE8 to determine saturation indicies for multiple analyses. I would like to include in that script a means of decoupling Fe2+ and Fe3+. Does anyone know what the code is for decoupling? I'm tried 'decouple iron' with no result. Thanks Julie
  12. Hi there, I'm using SpecE8 in GWB v7.0.6 and running a standard script (p269 of the Reference Manual) to determine saturation indices for multiple analyses. I'm wondering if there's a way to get an output of multiple mineral phases that reach saturation for each set of analyses without specifying what the minerals are in the script. The example on p269 specifies Calcite (and CO2 fugacity) [see script below] but I'm wanting an output of all potential mineral phases that I can export to excel. if {[report success]} { puts $out_id \ "[report fugacity CO2(g)]\t[report SI Calcite]" Can any one tell me if this is possible and if so what to include in the script to achieve it? Thank you! Julie
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