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Julie

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Posts posted by Julie

  1. 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

    Hi Julie:

     

    The script as you sent it to me, does not converge, so I cannot evaluate this.

     

    I assume the issue is with the oxygen concentration, which is set to 1,766,000 mg/L (usually, 5-8 mg/L is equilibrium with the atmosphere).

     

    Am I using the same script you are using?

     

    To answer your question about scatter data- have a look at the section entitled Adding Scatter Data in the Help menu of Gtplot. You can plot multiple scatter data points and assign symbols, colors and sizes to them, but labels and a legend are not possible. You'd either need to port the image out in vector format to Adobe Illustrator (or similar), or take advantage of the better scatter data and plotting options by upgrading to version 8.

     

    Regards,

     

    Tom

  2. 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

     

     

    Hi Julie:

     

    What version of GWB and thermo database are you using?

     

    Would you mind attaching the SpecE8 script to save me the data input work?

     

    Regards,

     

    Tom Meuzelaar

    RockWare, Inc.

    Phr Seawater.sp8

  3. 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. 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. 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

  7. 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

  8. 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

     

     

     

    Hi Julie:

     

    Very minor syntax error- try capitalizing iron: 'decouple Iron' should work.

     

    fyi- to test any of these commands, try typing them out in the Command pane of SpecE8 or React.

     

    Hope that helps,

     

    Tom Meuzelaar

    RockWare, Inc.

  9. 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

  10. 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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