Additional parameters that should be parsed
Espen edited this page Jun 11, 2020
·
4 revisions
General:
- HDF5 parser
DFT:
-
NG(X,Y,Z)
andNG(X,Y,Z)F
, needed for instance to create more accurate all-electron densities, tuning convergence/accuracy, equation of states etc. - Mixing parameters, i.e.
AMIX
,BMIX
etc. if we want to make a workchain to tune those before starting a longer run. Will be important when we for instance start to do MLFF or long MD runs. - Maybe also
ENCUT
,ENCUTGW
etc. to get that stored in case we run with a default (we can deduce it from the POTCAR, but if VASP or the way this is calculated is changed, it might be better to just useENCUT
) - Extract additional energy entries, not just
energy_no_entropy
.
Hybrids:
- dielectrics
MBPT:
- dielectrics
- all types of corrections (should we correct the parameters itself, e.g. the energies and just store that as a new parameter?)