UT theoretical chemistry code forum

Hello,

I am trying the voronoi population option in your bader code, as follows:
bader -c voronoi -n bader CHGCAR_AS
It seems to work (no errors), but I do not get any kind of output file.
Am I missing something?

This is the running output:
GRID BASED BADER ANALYSIS (v0.25d 03/19/09)

OPEN ... CHGCAR_AS
VASP-STYLE INPUT FILE
FFT-grid: 240 x 108 x 70
CLOSE ... CHGCAR_AS

RUN TIME: 2.08 SECONDS

CALCULATING VORONOI CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 35.66 SECONDS

Thank you!

The output of the voronoi analysis has been added to the code. Please download the new released version and the output will be printed on the screen after the analysis.

I executed the bader script like this:

bader -c voronoi chargefile.cube

and I did get the voronoi-analysis output printed on the screen. In the output there are the charges I wanted.

Can I somehow get the volumes equivalent to the bader-volumes? The above mentioned output did not include them. Should I some flag? I also tried the bader -n voronoi chargefile.cube command, with no result.

BR.
Eero Kokkonen

We've updated bader again. Atomic volumes are added to the voronoi output. Please download the latest version and use:

bader -c voronoi CHGCAR

to get the voronoi output.