Hartree energy
Posted: Sat Nov 21, 2020 12:19 am
Hi,
i'm trying to really understand the LOCPOT and CHGCAR files and the Hartree energy. In my understanding, LOCPOT should provide the total local electron potential referenced to 1 electron, while CHGCAR (or CHG) should provide the density at all points times the volume.
From this, I think I should get the total Hartree energy by multiplying (element wise) the values from LOCPOT*CHGCAR, after accounting for volume effects, and summing over all space. When I do this, however, i'm off by ~2. This makes me think i'm not understanding what LOCPOT is showing or I'm miss-understanding some physics.
Any help would be appreciated.
i'm trying to really understand the LOCPOT and CHGCAR files and the Hartree energy. In my understanding, LOCPOT should provide the total local electron potential referenced to 1 electron, while CHGCAR (or CHG) should provide the density at all points times the volume.
From this, I think I should get the total Hartree energy by multiplying (element wise) the values from LOCPOT*CHGCAR, after accounting for volume effects, and summing over all space. When I do this, however, i'm off by ~2. This makes me think i'm not understanding what LOCPOT is showing or I'm miss-understanding some physics.
Any help would be appreciated.