UT theoretical chemistry code forum

Dear all and especially Prof. Graeme,
In a rutile-TiO2 2x2x2 bulk supercell that I've recently constructed, I replaced one O atom by a H atom in order to mimic the doping of H in a replacing style. After I optimized the supercell and issued the command "bader -b weight CHGCAR -ref CHGCAR_sum" to get the Bader charges of all atoms, I recieved the following messages:

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
GRID BASED BADER ANALYSIS (Version 0.95 11/17/15)

OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 100 x 100 x 64
CLOSE ... CHGCAR
RUN TIME: 1.18 SECONDS

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 100 x 100 x 64
CLOSE ... CHGCAR_sum
RUN TIME: 0.36 SECONDS

SORTING CHARGE VALUES ... DONE
CALCULATING FLUX ... DONE

INTEGRATING CHARGES
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 5.38 SECONDS
38 67 67 35 707.706295160000
some volume not assigned
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
The error "some volume not assigned" is quite noticeable. Then the Bader quit without creating the three .dat files.

How do I deal with this problem?

Regards,
Jianmin

Hm, I don't recall seeing that error before. If you can please post your CHGCAR and CHGCAR_sum, I will look into the problem.
Graeme

Prof. Graeme, thanks a lot for your reply. Attached please find CHGCAR and CHGCAR_sum in the compressed file.

Hi,
I have the same problem on high density grids with -b weight.
Can it be solved in some way?

If you can make a problematic AECCAR0 and AECCAR2 and the CHGCAR available, I can take a look at it.

The error message mentions the density-grid size (100 x 100 x 64). So check the grid parameters are suitable for your system. You may try refining the grid to see if it resolves the issue.