FFT-grid: 0 x 0 x 0 ?

[yeehaw]

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!

[graeme]

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.

[yeehaw]

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.