Hartree energy

[christopher_muhich3]

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.

[ferenc_karsai]

Did you use LVHAR=.TRUE.?
wiki/wiki/index.php/LVHAR

I think you need to use that so that the LOCPOT file contains the ionic plus Hartree energy.