In the current pymatgen.io.vasp.outputs module is there any ability to read errors and warnings from a VASP run?
Hi Jason, no there is not. The
Vasprun object is built by reading the
vasprun.xml file that is generated as part of the calculation. Generally speaking, if VASP encounters an error during the calculation and fails, this file will not be written properly, and you would not be able to instantiate a
Vasprun object from it.
In the case of failed calculations, it’s best to manually inspect stdout / stderr. If you use custodian and atomate to run your calculations, many errors will be caught and the calculation can be automatically restarted. If the calculation still fails, the stdout will be captured in a file called
vasp.out in the calculation directory.
I hope that helps!