Closed Andrew-S-Rosen closed 2 weeks ago
I'm reopening this because Pymatgen is technically doing what it's told. The METAGGA
(and other fields, like ALGO
) are missing entirely from the <parameters>
block of the vasprun.xml
file even though they are present in the <incar>
section. Pymatgen then doesn't report "METAGGA" in its parameters
attribute of the vasprun.xml
file because it doesn't exist. This can be problematic when generating an entry because the run_type
will be wrong, which then also means that using things like the MP compatibility schemes will be wrong. I'm not sure the best way to address this one...
I suppose we can just hope this was fixed in newer versions? 😅
Thanks @Andrew-S-Rosen! I'll get in touch with some of the VASP devs to ask about this
My guess is that we should, on the pymatgen side, splice these together - basically when one tag is set in vasprun.incar
, apply that tag also to vasprun.parameters
.
You can tell that the parameters
are basically VASP's defaults / what VASP actually uses internally, since GGA is set to "--"
, and IALGO is specified instead of ALGO (like you noted)
There's currently no page on the VASP manual for vasprun.xml, so I'm guessing this will be deprecated in favor of the hdf5 file in coming releases
There's currently no page on the VASP manual for vasprun.xml, so I'm guessing this will be deprecated in favor of the hdf5 file in coming releases
Oh this is going to be interesting. 😅
Problem
We can strip back a few layers to find the root cause of the problem:
So, the source of our problems here is an incorrect parse on the
vasprun.xml.gz
parameters. Going one step deeper, we can seeSo, this is actually a Pymatgen issue.... reporting upstream.
vasprun.xml.gz OUTCAR.gz POSCAR.gz INCAR.gz CONTCAR.gz Feel free to email me for the POTCAR.
Proposed Solution
TBD.
Alternatives
No response