Hello all,
On looking at Materials Project open data on AWS, I noticed that some AECCAR files seem to be missing the volumetric data and only containing the POSCAR portions. I have attached a list of these files below.
mp_ID for missing volumetric data for AECCARs either 0 or 2:
value_errors.txt (39.4 KB)
Hi @Martin_Siron1, this is a known bug in VASP, wherein some AECCAR data is written as NaN when ADDGRID = True (this is true for older GGA/+U calculations but not the r2SCAN calculations).
Moving forward, we’ll apply checks in cases where the raw output is NaN. Thanks for bringing this to our attention!