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CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of the constituent elements' chemical potentials within which it is stable, in comparison with competing phases and the elemental forms.

jbuckeridge/cplap

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********************************************************************************

Files contained in the package:

1. Makefile - file to compile the program
2. CPLAP.f90 - CPLAP source code
3. MANUAL.txt - user manual
4. SAMPLE_INPUT - example of input file
5. SAMPLE_RESULTS - matching output file to SAMPLE_INPUT
6. SAMPLE_GRID_0.1 - grid output when a density of 0.1 is chosen
7. SAMPLE_EXTRA_PHASES - example of input file for option 'b' on restart
8. SAMPLE_RESTART_RESULTS - matching output file to option 'b' restart run using
                            SAMPLE_EXTRA_PHASES as input 

********************************************************************************

Installation:

1. Edit Makefile to change variable 'FC' to your preferred fortran compiler.
2. Type 'make'.

********************************************************************************

Running CPLAP:

Run the executable (type './CPLAP'). There is a sample input:

1. cp SAMPLE_INPUT input.dat
2. ./CPLAP

See MANUAL.txt for the input format.
(If CPLAP does not find the file 'input.dat', it begins the interactive mode).

There is an option to print a grid of points contained within the stability 
region with a user-specified density - see MANUAL.txt for details.

The output 'results.dat' should match 'SAMPLE_RESULTS'. There will also be plot
files produced on output (see MANUAL.txt).

There is an option to print a grid of points in the stability region, given a 
grid density (see MANUAL.txt). If a grid density of 0.1 is chosen, the file
'grid.dat' should match 'SAMPLE_GRID_0.1'.

********************************************************************************

Restarting CPLAP:

CPLAP can be restarted from a previous run - see MANUAL.txt for details. To
restart CPLAP:

1. cp results.dat restart.dat
2. ./CPLAP

There are 3 options on restarting - for option (b), additional data can be 
supplied via an input file called 'extra_phases.dat' - there is a sample file
'SAMPLE_EXTRA_PHASES'

To test this:
1. cp results.dat restart.dat
2. cp SAMPLE_EXTRA_PHASES extra_phases.dat
3. ./CPLAP
4. select option 'b'

The output is modified appropriately (there will be a 2D plot produced that 
differs from the one produced on the initial run). The output 'results.dat' 
should match the file 'SAMPLE_RESTART_RESULTS'.

********************************************************************************

Note (31/01/19):

Anyone looking for a nicer 2D plot than that generated by gnuplot?

Adam Jackson has written an excellent python script to do so. See:

https://github.com/ajjackson/mctools/

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CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of the constituent elements' chemical potentials within which it is stable, in comparison with competing phases and the elemental forms.

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