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 0.874...

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 l...

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 C...

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 A...