this is not a program but a collection of sctipts. actually bash and gnuplot scripts, which you should copy into a directory with files coming from your calculations. For example if you made several calculation steps, in each step you should pack your contcar, outcar, oszicar the following way:
for each calculation step:
tar -czhf OUT-OSZ-CON-$step.tar.gz OUTCAR CONTCAR OSZICAR
and then on a separate directory you shoud have
OUT-OSZ-CON-0.tar.gz
OUT-OSZ-CON-1.tar.gz
.
.
.
OUT-OSZ-CON-<N-1>.tar.gz
OUT-OSZ-CON-<N>.tar.gz
and then copy all the scripts into the directory, and finally run
$bash proceso.sh
if everything goes right you should get a multipage pdf with one plot for each atom for the three components of the total force as a function of the ionic step. hlines for tolerances are fixed in the script:
Labels are in spanish. feel free to translate!
there are several options into the proceso.sh script. for example you can define the thiscase variable to put a title to your files, or you can set a PARC variable with the names of files were extra results can be considered. usually I use the PARC variable to consider partially (non converged) results. Lastly, you can find a line which enters the atomos folder and removes all atoms teporary files but keeps some which might be of your interest
- gnuplot for plotting
- pdftk for table of contents
- imagemagik to select pdfpages and convert to png
- bash