failure in DOS normalizer
The DOS for e.g. this calculation contains valid dos_energies
, but the dos_energies_normalized
are all set to 0.
Following the log of the failed fingerprint generation, the dos energies could be infinity
as well:
OverflowError: cannot convert float infinity to integer
EDIT:
So the issue appears only (in the case of Li SG 229 (example)) for cases where energy_reference_highest_occupied == None
. I'm not really sure what goes wrong because dos_energies_normalized
should not be set if energy_reference
is None
. However, the other possible reference value, energy_reference_fermi
, is also not present in most cases that I observed.
The problem seems to be a bit larger because energy_reference_highest_occupied
seems wrong to me in some cases, e.g. here the energy reference is set to -46.72070 eV
, shifting the DOS too far off. This value is parsed from the eigenvalues, but so far I can not tell if is correct or not.
Since all GUI applications use dos_energies_normalized
to display the DOS, the plots are not readable.