Please see the first message of this thread.
The error is that the two C atoms in diamond have different charges.
Search found 3 matches
- Tue Aug 26, 2008 12:45 pm
- Forum: Bader
- Topic: FFT grid resolution convergence problem
- Replies: 4
- Views: 12956
- Mon Aug 25, 2008 2:55 pm
- Forum: Bader
- Topic: FFT grid resolution convergence problem
- Replies: 4
- Views: 12956
Re: FFT grid resolution convergence problem
The problem with diamond seems to be less severe than that with graphite since the charge assigned to a carbon atom in diamond is not oscilating. But the common problem in both systems (diamond and graphite) is, the charge of each carbon atom should be the same. I think the problem may be related to...
- Fri Aug 22, 2008 8:57 pm
- Forum: Bader
- Topic: FFT grid resolution convergence problem
- Replies: 4
- Views: 12956
FFT grid resolution convergence problem
I tested convergence of the Bader charge analysis with respect to the FFT grid resolution. The model I used is bulk diamond, 2 atoms each unit cell. PAW; GGA; KPOINTS 8x8x8. The default NG(X,Y,Z)F is 28. I included core electrons as suggested. NG(X,Y,Z)F atom1 atom2 ------------------------------- 2...