Tips for ABINIT users and developers

Many tutorials rely on obsolete pseudopotentials. In this beautification, all tutorials should be upgraded to use recommended ABINIT pseudopotentials, if possible. This means first looking at the current state of the tutorial, then, in the input file, replacing old pseudopotentials by those downloaded from the pseudodojo (already stored in tests/Psps_for_tests), upgrading the input files for the tests, upgrading the corresponding output reference files (optional at this stage), then run on the whole test farm, and possibly upgrade again the output reference files, and adjust the tolerances ! Finally, upgrading the tutorial itsel, that is, checking whether it still makes sense, but also upgrading the excerpts from the output file,

In the following table, the list of tutorials (actually, the list of *.md files in doc/tutorial) is given, with the list of pseudopotentials currently used (see the files and subdirectories in tests/Psps_for_tests), and whether they are obsolete or not.

The second table makes the most obvious proposal for the replacement of obsolete pseudopotentials. However, very often, the number of explicitly treated valence electrons is increased, with probable increase of CPU time (and obviously larger modification of the input and output files). The increase of CPU time might be acceptable, as the speed of the processors has largely increased since the very beginning of the tutorials, but this should be checked… If the increase in CPU time is very large, some other remplacement should be found, or possibly the original pseudopotentials should be retained, but adequate warning should be written. Also, many tutorials were made with LDA. The new pseudos might not be available with a LDA version, so that one should switch to PBE.