UT theoretical chemistry code forum

Hi,

Bader returns the following information and then never prints out any additional information. Has anyone had this error before? What is the source of the error/problem?

% bader -v -c bader CHGCAR

GRID BASED BADER ANALYSIS (v0.27a 07/23/10)

OPEN ... CHG
VASP-STYLE INPUT FILE
FFT-grid: 0 x 0 x 0
CLOSE ... CHGCAR

... no additional output.

The FFT grids are in fact:
dimension x,y,z NGX = 196 NGY = 196 NGZ = 126
dimension x,y,z NGXF= 196 NGYF= 196 NGZF= 126

and Vasp exited normally without any sign of errors. CHGCAR is about 90 MB in size.

Thanks in advance!

This line looks funny:
OPEN ... CHG

Is it opening a CHG file or a real CHGCAR file? The CHG files do not have sufficient precision for the bader analysis.

Perhaps there is a problem with the file. If you attach it, we can see what's going wrong.

Thanks, Graeme!

Just an update for the forum, the problem is that the version of Bader I used (v0.27a) reserves only 4 characters for each of the three FFT dimension sizes in CHGCAR, and does not properly recognize the FFT sizes if each number and associated white spaces are more than 4-characters long. The latest version should have this problem fixed.