UT theoretical chemistry code forum

I report the bader charge analysis results of metallic Li.
I changed the NGX(Y,Z) grids for the bader analysis charge calculation of metallic Li in the case 1-4.
The case 5 indicates the result using the potpaw(Li_sv) containing two 1s electrons and 2s electron.

It was found that the charges on Li ...

I report the charges of C atoms in graphite calculated by the latest version VASP(4.6.34 5Dec07) and bader(v0.25a 06/12/08).
I added "LAECHG=.TRUE." in INCAR.
I relaxed 4 C atoms in graphite under the condition of potpaw(C), LDA, Ecut = 800eV, and KPOINTS=(15 15 4).
After that, I excuted "/chgsum.pl ...

I used the latest version of bader, but did not use the latest VASP code.
Seeing the charge density map of graphite, I found that the maximum charge densities, which are llocated at 2 points on the C-C line, are approximately 0.22 e/A3 (covalent bond).
On the other hand, the charge density on 4 C ...

I am studying electronic structure of graphite by using VASP code.
I calculated the charges on C atoms in graphite in differnt NGXF, NGYF, and NGZF grids.
I thought that all C atoms might have charge of 4.0000, so I increased the FFT grids of CHGCAR.
But I could not get the reasonable results.
For ...