UT theoretical chemistry code forum

Yes, I got it now. Thanks!

Hi Graeme,

I am trying to compile the latest version of your Bader code (02/08/20 - Version 1.04), which I downloaded from

svn co http://theory.cm.utexas.edu/svn/bader

But the source file for compiling automatedcp_mod appears to be missing. Could you look into it? Thanks.

Ye

Recently a dimer job of mine finished with the following in the DIMCAR:

Step Force Torque Energy Curvature Angle
...
9 0.20467 1.42277 -759.00017 -6.35806 1.43794
9 0.20467 1.31133 -759.00017 -6.40175 1.10612
10 0.18025 1.15579 -759.00084 -6.65171 1.29859
10 0.18025 1.13254 -759.00084 -6.68295 ...

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 ...

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 ...

Thanks, Graeme. You are right. I doubled NGXF, NGYF, and NGZF and the total number of core electrons closely approached the correct number. Happy New Year!

Hi Graeme,

On http://theory.cm.utexas.edu/vtsttools/bader/vasp.php you explained that one needs "a fine fft grid to accurately reproduce the correct total core charge." Just out of curiosity I processed AECCAR0 and AECCAR2 for a job separately using bader, i.e., I did

bader AECCAR0
bader AECCAR2 ...