Search found 7 matches

by yeehaw
Thu Oct 01, 2020 12:01 am
Forum: Bader
Topic: Missing source file?
Replies: 2
Views: 1027

Re: Missing source file?

Yes, I got it now. Thanks!
by yeehaw
Fri Sep 25, 2020 4:05 pm
Forum: Bader
Topic: Missing source file?
Replies: 2
Views: 1027

Missing source file?

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
by yeehaw
Tue Oct 01, 2013 4:21 pm
Forum: VTSTTools
Topic: Dimer force higher than EDIFFG when job finishes
Replies: 0
Views: 7644

Dimer force higher than EDIFFG when job finishes

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...
by yeehaw
Wed Jun 15, 2011 5:26 pm
Forum: Bader
Topic: FFT-grid: 0 x 0 x 0 ?
Replies: 2
Views: 8037

Re: FFT-grid: 0 x 0 x 0 ?

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...
by yeehaw
Tue Feb 22, 2011 9:35 pm
Forum: Bader
Topic: FFT-grid: 0 x 0 x 0 ?
Replies: 2
Views: 8037

FFT-grid: 0 x 0 x 0 ?

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...
by yeehaw
Wed Dec 29, 2010 6:07 pm
Forum: Bader
Topic: Incorrect core charge?
Replies: 2
Views: 6500

Re: Incorrect core charge?

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!
by yeehaw
Fri Dec 10, 2010 8:50 pm
Forum: Bader
Topic: Incorrect core charge?
Replies: 2
Views: 6500

Incorrect core charge?

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...