MTDATA – Phase Diagram Software from the National Physical Laboratory

 

 

 

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STEP

Function:

The STEP_PARAMETER command is used to initiate calculations in which the values of one or two selected thermodynamic parameters are stepped automatically above and below their current values and a comparison is made between calculated and experimental properties from the DEFINEd experimental data file at each stage. This is sometimes a useful prelude to a full optimisation run. The number of steps to be taken for each parameter must be specified as part of the complete STEP_PARAMETER command. The step limits are based upon SCALEs established using the MODIFY_PARAMETER command.

Parameters:

number_of_steps

Defaults:

number_of_steps = undefined

Examples:

step number 20 !

Parameter values:

NUMBER_OF_STEPS

takes the value <number>

NUMBER_OF_STEPS is used to specify the number of different values to be considered for each STEPPED parameter (see MODIFY TYPE) during calculations initiated by the STEP_PARAMETER command. The keyword NUMBER_OF_STEPS should be followed by a positive integer. For example:


step_parameter number_of_steps 20 !


 

Updated 4 August 2010