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 a...

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 &...

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 at...

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 e...