! this file contains a sample vertex session, comment lines begin ! with an exclamation point. The calculation is of an isobaric T-xco2 ! schreinemakers projection for the SiO2 and fluid saturated system ! CaO-MgO-Al2O3-SiO2-H2O-CO2 using the thermodynamic data of Holland ! and Powell 1990 (file hp90ver.dat) ! run build to create input file in1.dat for vertex: ostrich{jamie}47: build NO is the default answer to all Y/N prompts Enter the name of the input file for Vertex (i.e. the file OUTPUT by this program) < 15 characters and left justified: in1.dat The file in1.dat exists, do you really want to overwrite it (y/n)? y Enter the thermo data file name (e.g. hp90ver.dat), < 15 characters, left justified: hp90ver.dat Do you want to generate a print file (Y/N)? y Do you want to generate a graphics file (Y/N)? y Enter a name for the print file, <15 characters, left justified: print1.out Enter a name for the graphics file, <15 characters, left justified: plot1.out Specify the kind of phase diagram calculation: 0 - for a Composition diagram 1 - for a Schreinemakers-type diagram 3 - for a Mixed-variable diagram ! a P-T-XCO2 diagrams are Schreinemakers projections, answer 1: 1 Specify the reliability level [1-5, default is 5]: 1 - gives lowest efficiency, highest reliability 5 - gives highest efficiency, lowest reliability High values increase the probability that a curve may be only partially determined or skipped entirely. 5 Print dependent potentials for chemographies? Answer no if you do not know what this means. ! if you answer yes here vertex will print out the chemical ! potentials of the thermodynamic components for every ! assemblage identified in the calculation of a chemography. ! the print out is sloppy, and only of interest for special ! problems. n The data base components are: NA2O MGO AL2O3 SIO2 K2O CAO TIO2 MNO FEO O H2O CO2 Do you want to redefine them (Y/N)? n Do you want to do calculations with a saturated phase (Y/N)? The phase is: FLUID Its components can be: H2O CO2 Its compositional variable is called: X(CO2) ! there is now an equation of state for graphite buffered ! COH fluids, if you wanted to choose this routine you ! would have to answer yes here, as you do for XCO2-diagrams ! in general. However, in that case of a graphite buffered ! COH fluid you could not use XCO2 as an independent variable. y Enter the number of components in the FLUID (1 or 2 for COH buffered fluids): 2 Do you want to do calculations with saturated components (Y/N)? y Select saturated components from the following set: NA2O MGO AL2O3 SIO2 K2O CAO TIO2 MNO FEO O How many saturated components (maximum 3)? ! to calculate a SiO2-saturated section, you must specify ! that the system is saturated with respect to one component, ! i.e., SIO2. 1 Enter component names, left justified, one per line: ! component names must match those given in the above prompt ! exactly, i.e., including case: SIO2 Do you want to treat the chemical potential of a component as an INDEPENDENT variable (Y/N)? ! you would only answer yes here if you wanted to do ! a projection with a chemical potential on one, or ! more axes, or if you wanted to a projection with ! a fixed chemical potential for one component. n Select remaining components from the following set: NA2O MGO AL2O3 K2O CAO TIO2 MNO FEO O How many thermodynamic components (minimum 2, maximum 7)? 3 Enter component names, left justified, one per line: MGO AL2O3 CAO working... Do you want to exclude phases from your calculations (Y/N)? y Do you want to be prompted for phases (Y/N)? y ! vertex's algorithm requires that there exists a ! phase located at every compositional extremum of ! the system (i.e., a "composant"), because real ! composants may not exist (or at least the data ! for them) for certain compositions (e.g., K2O), ! i usually create fictive composants for the data ! base. These are usually designated by the name of ! the component corresponding to the composant (e.g., ! k2o is a composant for K2O). To ensure that a ! fictive composant never destabilizes real phase relations, ! fictive composants are assigned large positive free ! energies (10d12 J/mol, larger values than this some- ! times destabilize the calculations). ! It is then possible to do calculations in ! systems bounded by these composants with the ! understanding that the calculations are valid only ! in compositional regions in which the fictive ! composants are absent. ! here the first four phases are fictive composants ! which i exclude because i will keep the real composants ! quartz, corundum, periclase, and lime in the ! calculation. when in doubt, do not exclude the ! fictive composants, they can't (or shouldn't) effect ! your results, and the time needed by vertex is hardly ! effected by the number of composants. Exclude sio2 (Y/N)? y Exclude al2o3 (Y/N)? y Exclude mgo (Y/N)? y Exclude cao (Y/N)? y Exclude ma (Y/N)? Exclude clin (Y/N)? Exclude ames (Y/N)? y Exclude an (Y/N)? Exclude en (Y/N)? Exclude o-di (Y/N)? y Exclude mgts (Y/N)? y Exclude di (Y/N)? n Exclude c-en (Y/N)? y Exclude cats (Y/N)? y Exclude wo (Y/N)? y Exclude pswo (Y/N)? y Exclude py (Y/N)? n Exclude gr (Y/N)? n Exclude tr (Y/N)? n Exclude hb (Y/N)? y Exclude ap (Y/N)? n Exclude cumm (Y/N)? y Exclude zo (Y/N)? n Exclude cz1 (Y/N)? y Exclude cz (Y/N)? y Exclude law (Y/N)? y Exclude fo (Y/N)? n Exclude mont (Y/N)? y Exclude crd (Y/N)? y Exclude mctd (Y/N)? y Exclude mst (Y/N)? y Exclude ta (Y/N)? n Exclude tats (Y/N)? y Exclude br (Y/N)? n Exclude chr (Y/N)? y Exclude dia (Y/N)? y Exclude pyhl (Y/N)? y Exclude pre (Y/N)? y Exclude pump (Y/N)? y Exclude geh (Y/N)? n Exclude ak (Y/N)? y Exclude merw (Y/N)? y Exclude ty (Y/N)? y Exclude rnk (Y/N)? y Exclude spu (Y/N)? y Exclude me (Y/N)? y Exclude cc (Y/N)? n Exclude arag (Y/N)? y ! the data files sent with PERPLEX are copies of files which ! i use for my own work and often they contain modifications ! which may or may not be improvements. whenever i make such ! modifications, i try to leave some indication of this, usually ! by some parenthetical comment, usually indicating the authors ! (there is often a more extended comment in the data file). ! in this case m(t&c) is a magnesite with a free energy estimated ! by trommsdorff and connolly CMP 1989, whereas m(h&p) uses the ! value of holland and powell (1990), here m(t&c) is probably ! a better estimate. Exclude m(t&c) (Y/N)? n Exclude m(h&p) (Y/N)? y Exclude dol (Y/N)? n Exclude and (Y/N)? n Exclude ky (Y/N)? n Exclude sill (Y/N)? n Exclude sp (Y/N)? y Exclude vsv (Y/N)? y Exclude mcar (Y/N)? y Exclude lime (Y/N)? n Exclude per (Y/N)? n Exclude cor (Y/N)? n Exclude q (Y/N)? n Exclude bq (Y/N)? n Exclude coe (Y/N)? y Exclude H2O (Y/N)? n Exclude CO2 (Y/N)? n Exclude Wus (Y/N)? n Select the x-axis variable: 1 - P(bars) 2 - T(K) 3 - X(CO2) 3 Enter the minimum and maximum values, respectively, for: X(CO2) 0 1 Select the y-axis variable: 2 - T(K) 3 - P(bars) 2 Enter the minimum and maximum values, respectively, for: T(K) 773 873 Calculate sections as a function of a third variable (Y/N)? n Specify the sectioning value for: P(bars) 3000 Select the equation of state for the FLUID phase 1 - MRK (DeSantis et al 1974) 2 - HSMRK (Kerrick and Jacobs 1981) 3 - Hybrid MRK-HSMRK 4 - Saxena and Fei 1987, pseudo-virial expansion 5 - Bottinga and Richet 1982, RK 6 - Holland and Powell 1990, CORK 7 - Hybrid Haar/HSMRK 8 - Graphite buffered COH-MRK fluid 6 Do you want to treat solution phases (Y/N)? n Enter a one-line title for your calculation: test problem ! The build program ends and creates the file in1.dat ! The user now runs vertex to do the phase diagram calculation ostrich{jamie}48: vertex ! vertex has only one interactive input, i.e., the name of the ! computational option file that has been created with build: Enter the name of the computational option file (i.e. the file created with BUILD) < 15 characters, left justified: in1.dat Reading thermodynamic data from file: hp89ver.dat Writing print output to file: print1.out Writing plot output to file: plot1.out Reading solution models from file: none requested ! vertex outputs some information to the user to keep the ! user from getting impatient: Initial number of divariant assemblages to be tested is: 8 Testing initial assemblage 1, 0 new assemblages identified finished with equilibrium ( 1) clin tr = ta an Testing initial assemblage 2, 2 new assemblages identified finished with equilibrium ( 2) ma = and an Testing initial assemblage 3, 3 new assemblages identified finished with equilibrium ( 3) tr cc = di finished with equilibrium ( 4) dol = di finished with equilibrium ( 5) dol = tr cc finished with equilibrium ( 4) dol = di finished with equilibrium ( 6) di mag = tr finished with equilibrium ( 7) dol mag = tr finished with equilibrium ( 4) dol = di finished with equilibrium ( 8) tr = di en finished with equilibrium ( 9) mag = en finished with equilibrium ( 10) dol ta = tr finished with equilibrium ( 11) mag = ta finished with equilibrium ( 4) dol = di finished with equilibrium ( 9) mag = en finished with equilibrium ( 11) mag = ta finished with equilibrium ( 12) ta = en finished with equilibrium ( 13) ap = en finished with equilibrium ( 14) ta = ap Testing initial assemblage 4, 4 new assemblages identified Testing initial assemblage 5, 5 new assemblages identified finished with equilibrium ( 2) ma = an and Testing initial assemblage 6, 5 new assemblages identified finished with equilibrium ( 16) zo = an cc finished with equilibrium ( 17) zo = an gr finished with equilibrium ( 18) an cc = gr finished with equilibrium ( 19) zo cc = gr Testing initial assemblage 7, 6 new assemblages identified finished with equilibrium ( 19) zo cc = gr Testing initial assemblage 8, 7 new assemblages identified Testing new divariant assemblage 1, 6 assemblages remaining to be tested. finished with equilibrium ( 20) clin = ta and Testing new divariant assemblage 2, 6 assemblages remaining to be tested. finished with equilibrium ( 10) ta dol = tr Testing new divariant assemblage 3, 6 assemblages remaining to be tested. finished with equilibrium ( 20) clin = and ta Testing new divariant assemblage 4, 5 assemblages remaining to be tested. finished with equilibrium ( 5) dol = tr cc Testing new divariant assemblage 5, 6 assemblages remaining to be tested. finished with equilibrium ( 19) cc zo = gr Testing new divariant assemblage 6, 5 assemblages remaining to be tested. finished with equilibrium ( 3) cc tr = di Testing new divariant assemblage 7, 4 assemblages remaining to be tested. ! messages like this are fairly common (probably i should cut ! them out), and usually are not important. If you are really ! paranoid this message indicates you should be concerned that ! that the stability field of zo+di+cc may not be completely ! defined, you could lower this probability by increasing the ! reliability level entered in build. Vertex will never calculate ! a metastable equilibrium, but it may, rarely, fail to find a ! stable equilibrium. **warning ver046** programming error, an assemblage is metastable at vst and ist in FLIPIT. the assemblage is: zo di cc v = 3000.00 773.000 0.500000E-01 0. 0. Testing new divariant assemblage 8, 3 assemblages remaining to be tested. finished with equilibrium ( 11) mag = ta finished with equilibrium ( 12) ta = en finished with equilibrium ( 9) mag = en finished with equilibrium ( 14) ta = ap finished with equilibrium ( 13) ap = en Testing new divariant assemblage 9, 3 assemblages remaining to be tested. finished with equilibrium ( 11) mag = ta Testing new divariant assemblage 10, 3 assemblages remaining to be tested. finished with equilibrium ( 10) dol ta = tr Testing new divariant assemblage 11, 2 assemblages remaining to be tested. finished with equilibrium ( 4) dol = di Testing new divariant assemblage 12, 1 assemblages remaining to be tested. finished with equilibrium ( 9) mag = en Testing new divariant assemblage 13, 1 assemblages remaining to be tested. finished with equilibrium ( 9) mag = en Testing new divariant assemblage 14, 1 assemblages remaining to be tested. finished with equilibrium ( 13) ap = en Testing new divariant assemblage 15, 1 assemblages remaining to be tested. finished with equilibrium ( 4) dol = di Testing new divariant assemblage 16, 1 assemblages remaining to be tested. finished with equilibrium ( 14) ta = ap Testing new divariant assemblage 17, 0 assemblages remaining to be tested. finished with equilibrium ( 8) tr = en di Testing new divariant assemblage 18, 1 assemblages remaining to be tested. finished with equilibrium ( 13) ap = en Testing new divariant assemblage 19, 1 assemblages remaining to be tested. Testing new divariant assemblage 20, 0 assemblages remaining to be tested. finished with equilibrium ( 14) ta = ap ! vertex has several self-diagnostics to check if a calculation ! was completely sucessful, if there is reason to suspect ! an error it is reported at the end of the calculation. ! The omission here is of minor importance. In many cases, ! though not here, it is possible to correct omissions by ! increasing the reliability level, in the present case ! it would be necessary to modify the convergence criteria ! in the thermodynamic data file (the problem here is that ! the decarbonation reaction lies at extremely low XCO2). ! An equilibrium may be correctly determined, despite the ! fact that a warning is issued for it. Also in some cases ! a warning should be issued but it isn't. ---------------------------------------------------------------- WARNING!! The stability fields of the following equilibria may have been entirely or partially skipped in the calculation: ( 15-1) cc = lime ---------------------------------------------------------------- ! vertex is done ! send the print results to the printer, the print file name ! is the name you gave while running build buzzard{jamie}11: print print1.out buzzard{jamie}12: psvdraw Enter plot file name ! enter the name of the plot file you gave while ! running build plot1.out PostScript will be written to file: plot1.out.ps ! this name for the output file may be incompatible with ! IBM operating systems because the .ps extension may be ! confused with the disk identifier. If this is the case, ! the problem can be avoided by renaming plot.output with ! a name without an extension, such as plot. Do you want to modify the default plot (y/n)? n ! psvdraw is done ! send the output to the printer, but tell the printer to ! interpret the file as PostScript buzzard{jamie}13: print -dev=lwrt plot1.out.ps ! alternatively, the user may view and edit the PostScript ! graphics using idraw (in X-Windows), pageview (in Sun ! Openwindows, or psview (in Sun NEWS) buzzard{jamie}14: idraw plot1.out.ps