abinit / abipy

Open-source library for analyzing the results produced by ABINIT
http://abinit.github.io/abipy
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Erroneous energy conversion? #251

Open m-schwendt opened 2 years ago

m-schwendt commented 2 years ago

There might be an error in the conversion of units in "def read_denpot" (at line 1172 in abipy/core/fields.py): "fact = pmgu.Ha_to_eV / pmgu.bohr_to_angstrom 3" converts units as if the energy were given in Hartree/bohr3 when in fact they are just Hartree (at least according to https://docs.abinit.org/guide/abinit/#56-the-potential-files).