UT theoretical chemistry code forum

Hi,

I use the following command: ~/Physics/vasp/bader -p sel_atom 1-3 CHGCAR_diff
and I get the files BCF.dat, AVF.dat, and ACF.dat, however I don't see any volumes output which is why I set the sel_atom flag.

BCF.dat head looks like:
# X Y Z CHARGE ATOM DISTANCE
-------------------------------------------------------------------------
1 0.0514 18.0260 7.2412 0.0001 22 0.3609
2 14.4311 -3.6463 7.1385 0.0001 21 0.3609
3 -2.6705 4.6221 20.4398 0.0001 246 0.1577
4 11.4524 7.3439 -0.0514 0.0001 4 0.3736
5 17.3071 7.3439 -0.0514 0.0001 6 0.3736

AVF.dat head looks like:
Atom Volume(s)
------------------------------------------------------------------------
4 ... 4
6 ... 5
7 ... 29
16 ... 6
17 ... 27
18 ... 7
19 ... 26

ACF.dat head looks like:
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 1.2656 1.0761 14.4074 -0.0048 0.2211 61.1358
2 -1.0883 1.1661 14.3684 -0.0043 0.2647 56.7499
3 0.0886 1.1200 14.3878 -0.0003 0.0190 8.7837
4 11.0839 7.3107 0.0000 0.0001 0.2828 33.9021
5 -3.2958 7.0691 14.3797 0.0000 0.3037 22.1748

Any help is appreciated, thanks!

-Keith

It looks like you are running the analysis on a charge density difference. This is very strange, and might explain why your charges are all near-zero.

Perhaps you want to do something like:

~/Physics/vasp/bader -p sel_atom 1-3 CHGCAR_diff -ref CHGCAR_total

where CHGCAR_total is the total charge density of the system.