I am getting some inconsistent energy corrections depending on how I fetch them. @tgmaxson, this looks far less notable than in #68 but tagging in case you have some wisdom to share.
With s-dftd3 1.2.1:
returns -2.0077614201867E-01 Eh or -5.463397149451446 eV (-5.463397104953209 eV with CODATA 2014, the ASE default).
from ase.io import read
from dftd3.ase import DFTD3
atoms = read("CONTCAR")
atoms.calc = DFTD3(method="PBE", damping="d3bj")
e = atoms.get_potential_energy()
print(e)returns -5.456782359427048. This difference of ~0.0066 eV is not resolved by setting alp=14.0 in light of #150.
In VASP 6.5.1, it is using DFTD3 V3.0 Rev 1 and returning -5.46486 eV, which is closer to s-dtd3 but still different by 0.0015 eV.
CONTCAR.txt
OUTCAR.txt
I am getting some inconsistent energy corrections depending on how I fetch them. @tgmaxson, this looks far less notable than in #68 but tagging in case you have some wisdom to share.
With
s-dftd31.2.1:returns -2.0077614201867E-01 Eh or -5.463397149451446 eV (-5.463397104953209 eV with CODATA 2014, the ASE default).
returns -5.456782359427048. This difference of ~0.0066 eV is not resolved by setting
alp=14.0in light of #150.In VASP 6.5.1, it is using DFTD3 V3.0 Rev 1 and returning -5.46486 eV, which is closer to
s-dtd3but still different by 0.0015 eV.CONTCAR.txt
OUTCAR.txt