Perple_X Documentation



NOTE: As of July 2011, Perple_X 6.6.6+ is the default version of the Perple_X. An unfortunate consequence of the change in versions is that most of the examples and tutorials referred to here are out of date. The out-of-date examples and tutorials are, in most cases, useful because the basic information passed between the various programs has not changed although many of the prompts have been eliminated or reordered.


External Tutorials

1As of the 6.8.6 revision (January 24, 2019), the auto_refine_factor_X (X = I..III) options have been made redundant by the specification of an auto-refine stage value in the initial_resolution option. To implement changes to the auto_refine_factor_X suggested in these notes in the current version of Perple_X, set the second value of the initial_resolution option equal to the old_initial_resolution/auto_refine_factor_X, where old_initial_resolution is the value of initial_resolution used in the notes.

2As of the 6.7.4 revision (July 11, 2017), calculations of chemographies, iso-potential phase diagram sections, and Schreinemakers projections using Perple_X's original convexhull optimization strategy are done in the program CONVEX rather than in the program VERTEX as is suggested in these notes. If the current version of VERTEX is used for such a calculation, the user is automatically directed to use CONVEX.

Web-Based Tutorials:

The Perple_X on-line documentation illustrates certain specific types of calculations. These illustrations often assume some basic knowledge of the Perple_X programs; for beginning users it may be more helpful to work through the off-line tutorial and/or examples.

Web-based documentation

Flow charts of program structure


An on-line guide to example problems done with Perple_X. Neither of the pages below is updated frequently, therefore it may be useful to browse perplex/examples directly.

Other Documentation:

The original technical documentation is a potpourri of different kinds of information on topics such as the equations of state implemented in Perple_X for compounds and solutions and the structure of various Perple_X data files. The technical documentation is not up-to-date and it is probably not a useful document for Perple_X novices.

Frequently Asked Questions:

Scripting and other OS specific utilities/instructions:

Links to various (user supplied) scripts and/or facilities that automate aspects of Perple_X. Scripting written for earlier versions of Perple_X may not function as written in current versions (6.6.6+) of Perple_X

Perple_X 6.6.6+:

Perple_X 07:

Perple_X 06:

Elementary Phase Diagram Principles (PS/ZIP):

These are notes prepared (with emphasis on elementary), for short courses some years ago. The first part deals with some basic thermodynamic principles, especially G-X diagrams. The second part offers a brief (out of date) comparison of computational methods, and elaborates on aspects of Perple_X algorithms.

Some Papers Related to Perple_X:

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