COMPUTE_ALL_EQUILIBRIA

This command is for the ED-EXP module.

In ED_EXP and PARROT modules, each experiment is treated as an individual equilibrium with some measured values. These are created with CREATE_NEW_EQUILIBRIUM, and stored in an experimental data *.POP file and then compiled and saved in the POLY workspace of a PARROT work *.PAR file.

In the DICTRA module, you work with a .DOP file instead of a .POP file.

With COMPUTE-ALL-EQUILIBRIA, all equilibria from the current to the last experimental points are calculated. If an equilibrium calculation fails, the calculation is stopped at that equilibrium. Equilibria with weight zero is skipped.

A current or present experimental point means the latest selected or calculated one. Once used the current point turns to the last point in the data block; in such a case you first use SELECT_EQUILIBRIUM so that the current point is switched to a desired one.

For this command there is always a list output on screen, which consists of six columns for all experimental points available in the current data block:

• The first column is the equilibrium identifier (a number) assigned by this command,
• the second the data label assigned with LABEL_DATA,
• the third the number of iterations,
• the fourth the current weight, and
• the fifth the current temperature.
• In the sixth column the fixed stable phases are listed together with any comment text given after a COMMENT in the *.POP or *.DOP file.

If the weight is zero for an equilibrium columns 3-5 are replaced by the text <unused>. If the alternate mode is used for some experimental points, the listing is slightly different for such points. The 3-4 columns are displayed with *alt*, instead. If an alternate calculation is failed at one experimental point, the point is automatically assigned with a zero weight, and a warning message is shown above the data line (with all six columns).