bingo!graeme wrote:Did you add the core charge using the method explained here:
http://theory.cm.utexas.edu/bader/vasp.php
Search found 2 matches
- Tue Feb 24, 2009 1:22 pm
- Forum: Bader
- Topic: bader problem about paw GGA Ga
- Replies: 2
- Views: 9260
Re: bader problem about paw GGA Ga
- Sun Feb 22, 2009 1:11 pm
- Forum: Bader
- Topic: bader problem about paw GGA Ga
- Replies: 2
- Views: 9260
bader problem about paw GGA Ga
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 ...
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 ...