bader charge analysis

[jaisudha]

Hello,

I downloaded Bader charge code (http://theory.cm.utexas.edu/bader/) and used the same for the charge analysis. I used output chgcar from the optimization calculation (using PAW ) to calculate charge on my system. My system consists of CF3OCF2CF2SO3H with H2O molecules. I use PBC for static calculation. My problem is:
After running the bader program, i get the following ACF.dat file,

# X Y Z CHARGE MIN DIST
----------------------------------------------------------------
1 -3.4288 8.5912 11.0911 0.0000 0.0000
2 -0.0700 2.7736 11.0911 0.0000 0.0000
3 3.2888 8.5912 11.0911 0.0000 0.0000
4 -1.7012 7.8601 12.6082 1.2164 0.0569
5 1.6582 1.9376 12.5470 1.2032 0.0354
6 5.0738 8.0097 12.6019 1.2247 0.0604
7 -1.0388 8.5582 13.8389 2.4551 0.0374
8 2.4299 2.5331 13.7664 2.4353 0.0454
9 -4.4065 2.8971 13.8622 2.4271 0.0376
10 5.3576 3.1244 11.2160 7.9755 0.9133
11 -1.2998 3.2781 11.2759 7.9775 0.9130
12 1.9746 8.8304 11.2205 7.9851 0.9106
13 -2.7785 9.5671 10.4207 7.9753 0.9370
14 0.6238 3.6084 10.2878 7.9927 0.9266
15 -6.2285 3.7916 10.4013 7.9869 0.9187
16 -3.3457 7.4488 10.3727 8.0004 0.9898
17 -0.1657 1.5719 10.4796 7.9809 0.9753
18 3.4673 7.4493 10.3892 7.9847 0.9693
19 -1.8257 6.5235 12.8526 7.9065 0.9383
20 -8.7033 6.4418 12.7814 7.9284 0.9507
21 5.0482 6.6597 12.8036 7.8929 0.9375
..
..
56 1.6688 5.2428 16.0715 0.0000 3.8305
57 -5.0658 5.2085 16.2517 0.0000 3.8013
----------------------------------------------------------------
NUMBER OF ELECTRONS: 300.00000
=================
Why for carbon atom (#1,2,3) the mini distance is o.ooo
what does this suppose to mean? how far charges from bader are reliable?

2. My second question is when i try to run the bader option, -p all_bader to get bader volume file i always end up in segmentation fault

WRITING BADER VOLUMES
0 10 25 50 75 100
PERCENT DONE: **Segmentation fault
what should i do to eliminate this?
========
I use the latest v0.22d 04/03/07 version from the website.
=================
Thank you for your time.

[graeme]

It's very important to use core charges when doing this analysis with vasp.

Follow the instructions at:

http://theory.cm.utexas.edu/bader/vasp.php

If you still have problems with zero charges, please write back.