|---------------------------------------------------------------------- | comments must be preceeded by the "|" character | keywords and values MUST BE ENTERED IN LOWER CASE CHARACTERS! |---------------------------------------------------------------------- | auto_refine keyword group controls whether VERTEX uses results from | an exploratory calculation to refine a subsequent recalculation. | The exploratory calculation establishes the stable phases and their | compositional ranges. This information is saved (regardless of whether | auto_refine is on or off) in a file named by concatenating | "auto_refine_" with the computational option (i.e., BUILD) file | name. For example, if the computational option file is named "in", | VERTEX generates a file named "auto_refine_in" (and a text version | named "auto_refine_in.txt"). | When auto_refine is on, in the "auto_refine" stage of the calculation | VERTEX: 1) eliminates solutions that were not stable in the exploratory | calculation; 2) restricts compositional ranges of solutions to the | ranges established in the exploratory calculation plus/minus an | in/decrement ("auto_refine_slop"); 3) increases resolution of compositions | within ("auto_refine_factor"); and 4) increases the resolution with which | phase relations are mapped (see "grid parameters" or "increment"). | The auto_refine keyword group consists of five keywords, each takes | one value: | auto_refine may be off, man or aut, the default is man. If auto_refine = man | vertex stops after the exploratory stage and must be executed a second | time for the auto-refine stage. This mode allows users to inspect the exploratory | results before completing the more expensive auto-refine stage. If auto_refine | = aut, the auto-refine stage is executed automatically after vertex completes | the exploratory stage. | The default for auto_refine is "man" | auto_refine_factor_I (point 3 above) controls compositional resolution on | refinement with adaptive minimization (i.e., gridded minimization and phase | fractionation calculations), e.g., if compositions are resolved with initial | resolution XINC, on refinement they are resolved with resolution | XINC/auto_refine_factor_I. XINC is either the compositional resolution | specified in the solution model file or by the initial resolution keyword. | The default for auto_refine_factor_I is 3. optimal value? | auto_refine_factor_II (point 3 above) controls compositional resolution on | refinement with non-adaptive minimization for composition and mixed-variable | diagram calculations, e.g., if compositions are resolved with initial resolution | XINC, on refinement they are resolved with resolution XINC/auto_refine_factor_II. | XINC is either the compositional resolution specified in the solution model | file or by the initial resolution keyword. | The default for auto_refine_factor_II is 10. | auto_refine_factor_III (point 3 above) controls compositional resolution on | refinement with non-adaptive minimization for Schreinemakers diagram calculations | and is implemented identically to auto_refine_factor_III | The default for auto_refine_factor_III is 3. | auto_refine_slop, a real number > 0 and < 1, is used to | extend the range of compositions determined in the exploratory | calculation to allow for the possibility that the true composition | lies beyond the range established in the initial calculation (point 2 | above). For example, if in the exploratory calculation the compositional | range of a solution is XMIN to XMAX, then in refinement compositions will | be considered in the range XMIN - INC to XMAX + INC where | INC = (XMAX - XMIN) * auto_refine_slop. | The default for auto_refine_slop is 0.01. optimal value? auto_refine auto auto_refine_factor_I 3 | refine factor for gridded minimization and phase fractionation auto_refine_factor_II 5 | refine factor for composition and mixed variable diagrams auto_refine_factor_III 2 | refine factor for Schreinemakers diagrams auto_refine_slop 0.01 | these keywords are only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | variance specifies the maximum true variance of pseudo-univariant | curves to be traced for Schreinemakers diagram calculations. | two values are specified, these are applied, respectively, for the | exploratory and autorefine stages of the calculation. variance 1 99 | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | increment specifies the default search/trace variable increment for | Schreinemakers and mixed variable diagram calculations. | two values are specified, these are applied, respectively, for the | exploratory and autorefine stages of the calculation. | the values of increment are relative, the absolute increments are | computed by mutliplying the increment value by the variable range. increment 0.1 0.025 | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | reaction_format specifies the output format for reactions | identified in Schreinemakers and mixed variable diagram | calculations. | reaction_format may take the following values: | minimum - only phases in the thermodynamic composition space are output | full - phases in the saturated component composition space are also output | stoich - stoichiometric coefficients are also output | S+V - entropy and volume are also output | everything - everything is output | WARNING: the full reaction equations may vary as a function of the independent | variables as these variables may cause the entropy and volume of a reaction to | change as well as the identity of stable saturated phases. The equations output | are those at the first equilibrium condition found. | the default is minimum reaction_format minimum | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | console_messages specifies whether messages to the user console are output | during Schreinemakers and mixed variable diagram calculations | console_messages may be on or off, the default is on. console_messages on | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | reaction_list specifies whether a spreadsheet formatted list | of reactions found during Schreinemakers and mixed variable diagram | calculations. | console_messages may be on or off, the default is off. | if console_messages is on, the list is written to a file named | reaction_list.dat reaction_list off | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | short_print specifies whether the equilibrium conditions | of reactions found during Schreinemakers and mixed variable diagram | calculations are output to the print file. | shprt_print may be on or off, the default is on. short_print on | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | dependent_potentials specifies whether dependent thermodynamic | potentials (usually chemical potentials) are output by vertex. | in adaptive minimization these are output to a file named by | concatenating the file name with the suffix "u". | in non-adapetive calculations the potentials are written to the | print file whenever chemographic data is output. | dependent_potentials may be on or off, the default is off. dependent_potentials off | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | efficiency specifies the level of redundant testing done during | Schreinemakers diagram calculations. | efficiency takes integer values from 1 to 5, high values increase | computational efficiency but increase the probability that a | pseudo-univariant curve may be skipped or incompletely traced. efficiency 3 | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- | stretch_factor determines the degree of stretching towards | the compositional limits of the solution (for imod = 1 | the limit is x->xmin, for imod = 2 the limits are x->xmin, | x->xmax, and for imod = 3 the limits are x->xmin, x->xint, and | x->xmax) for stretching transformation subdivision schemes | (imod = 1, 2, or 3). | The default value (0.016) results in an order of magnitude | increase in resolution at the compositional limits, and roughly | a factor of 3 reduction in resolution far from these limits. | The transformation is highly non-linear, for values of 1 the | stretching is insignificant (i.e., the subdivision is essentially | cartesian, i.e., imod = 0). stretch_factor 0.016 |---------------------------------------------------------------------- | grid parameters: for gridded minimization vertex uses a multilevel | grid refinement strategy in which phase relations are mapped on an initial grid | of resolution x_nodes * y_nodes. This map is refined grid_levels - 1 times by | bisection. The values of the parameters are set by keywords of the | same name specified below. Each keyword takes two integer values, the | values are used, respectively, for the exploratory and auto-refine | stages of gridded minimization calculations. | the effective resolution of a multilevel grid is equivalent to a single | grid with (x_nodes - 1) * 2**(grid_levels - 1) + 1 in the x-direction and | (x_nodes - 1) * 2**(grid_levels - 1) + 1 nodes in the y-direction. | for phase fractionation calculations the 1d_path keyword indicates | the number of nodes taken to define the path in the exploratory and | auto-refine stages of the calculation x_nodes 20 60 y_nodes 20 60 grid_levels 1 4 1d_path 10 150 | this keyword is only relevant for PERPLE_X '07 |---------------------------------------------------------------------- subdivision_override off |---------------------------------------------------------------------- | initial_resolution specifies the default compositional | resolution used for adaptive minimization calculations. if | initial_resolution is greater than zero, its value over-rides | the resolutions specified for individual phases in the solution | model file. if initial_resolution = 0, then VERTEX will | use the resolutions specified in the solution model file. | this keyword is associated with one value between zero and one. initial_resolution 0.1 | this keyword is only relevant for PERPLE_X '07 |--------------------------------------------------------------------- | the iteration keyword indicates the maximum number of | iterations VERTEX will use to refine the stable composition | of solution phases (value 1), the refinement factor for | each iteration (value 2), and the number of points retained | for refinement (value 3). | this keyword is associated with 3 values | value 1 may take values: 0-9, optimally 3? | value 2 may take values: 3-99, optimally 5? | value 3 may take values: 1-k19, optimally 10? iteration 4 3 10 | if autorefine is "on" then these parameters should be set to | optimize efficiency (e.g., 3 2 1) for the initial exploratory | calculation and then reset for the high quality calculation | (e.g., 3 4 10). | this keyword is only relevant for PERPLE_X '07 |--------------------------------------------------------------------- | reach_factor specifies the compositional range over which | pseudocompounds are generated around pseudocompounds selected | for refinement in the previous iteration. if the resolution for | previous iteration is dx, this range is +/- reach_factor * dx. | In general it is to be expected that the true composition lies | within +/-dx of any stable pseudocompound, thus choosing a | value of the reach_factor below 1 is unwise, values > 1 provide | some insurance against the uncommon, but possible, scenario that | the true composition lies beyond the interval +/-dx. | the reach_factor must not exceed value2 of the iteration keyword | optimal value? reach_factor 0.9 | this keyword is only relevant for PERPLE_X '07 |--------------------------------------------------------------------- | the average keyword indicates whether properties of | pseudocompounds that represent the same phase are averaged | in mode 1 output (they are always averaged in all other | werami computational modes). | this keyword may take values: on, off average on | this keyword is only relevant for WERAMI '06 |--------------------------------------------------------------------- | the composition keyword indicates whether phase | compositions are output in molar or weight proportions. | this keyword may take the values: wt, mol composition mol | this keyword is only relevant for WERAMI |--------------------------------------------------------------------- | the proportion keyword indicates whether phase | proportions are output as volume, molar or weight | proportions. | this keyword may take the values: vol, wt proportions vol | this keyword is only relevant for WERAMI |--------------------------------------------------------------------- | the interpolation keyword determines whether werami | does 2-d interpolation/extrapolation for gridded data. | CAUTION: interpolation may slow processing dramatically. | this keyword is associated with 2 values | the first value may be: on, off; and controls whether | interpolation is attempted | the second value is a number that indicates the | number of nodes that will be scanned for interpolation | points at the lowest grid level. increasing this number | leads to smoother plots, but may also result in erratic | behavior. | interpolation may also result in smoothing of immiscible | phase compositions. | turn interpolation off to view the raw data. | see www.perplex.ethz.ch/perplex_werami_options.html interpolation on 1 | this keyword is only relevant for WERAMI |--------------------------------------------------------------------- | the extrapolation keyword determines whether werami | does 2-d extrapolation for gridded data when interpolation | is not possible. this keyword has no effect if the first | value of interpolation is "off" | this keyword may take the values: on, off extrapolation off | this keyword is only relevant for WERAMI |--------------------------------------------------------------------- | the vrh_weighting keyword determines the weights of the | arithemtic mean (value) and harmonic mean (1-value) used | to compute aggregate seismic velocities | this keyword may take numeric values: 0->1 vrh_weighting 0.5 | this keyword is only relevant for WERAMI |--------------------------------------------------------------------- | the bad_number keyword determines the value asigned to | bad numerical results (usually caused by floating point | errors). depending on the physical property of interest | it may be useful to change this value so bad results can | be distinguished during post-processing (e.g., if seismic | velocities are of interest, assigning a negative bad_number | allows identification of erroneous velocities). | this keyword may take numeric values (< 12 characters) bad_number 0. | this keyword is only relevant for WERAMI |--------------------------------------------------------------------- | the solvus_tolerance keyword specifies the distance (in molar | composition space) between coexisting pseudocompounds that is | considered to define distinct phases (i.e., coexisting pseudocompounds | that are futher apart than solvus_tolerance are considered to be | distinct true phases). | CAUTION! solvus_tolerance must be greater than the pseudocompound | spacing specified for the solution models under consideration, | otherwise compositionally adjacent pseudocompounds may be identified | as distinct phases and this will generate confusing output from | WERAMI and PSVDRAW. | this keyword may take numeric values: 0->1 solvus_tolerance 0.1 | this keyword is only relevant for VERTEX |--------------------------------------------------------------------- | the zero_mode keyword specifies the value below which the molar | amount of a phase is considered to be zero. if this option is | turned on (i.e., it's numeric value is greater than zero) stable | phases present in amounts below the zero_mode value are eliminated | from the output. this option is particularly useful for fractionation | calculations as such caculations may result in degenerate compositions | (i.e., a composition in which the amount of one or more of the | components is zero). | CAUTION! in Perple_X 06 this option is implemented after | computations by VERTEX, PSVDRAW may draw boundaries within | a single coherent phase field. | this keyword may take numeric values: 0->1, to turn this option off | assign zero_mode a negative value. zero_mode 1e-6 | this keyword is only relevant for WERAMI/PSVDRAW in Perple_X '06 | this keyword is only relevant for VERETX in Perple_X '07 |--------------------------------------------------------------------- zero_bulk 1e-6 cumulative_modes off hard_limits off