UT theoretical chemistry code forum

My issue contains Ga atoms. When I done the VASP scf for it, bader CHGCAR, I found all the charge of Ga is zero!! All the electrons are redistributed to the connected atoms.

But if ICHARG=12 in INCAR, it works normally, and the total charge for Ga is 2.9x, very close to 3. And nothing special found when doing charge difference analysis with lev00.

The potential is PAW PBE of Ga with only 3 electrons.

Any suggestion?

Did you add the core charge using the method explained here:
http://theory.cm.utexas.edu/bader/vasp.php

graeme wrote:Did you add the core charge using the method explained here:
http://theory.cm.utexas.edu/bader/vasp.php

bingo!