Search found 2 matches

by yangjio4849
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

graeme wrote:Did you add the core charge using the method explained here:
http://theory.cm.utexas.edu/bader/vasp.php
bingo!
by yangjio4849
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 ...