UT theoretical chemistry code forum

I had no problem with 0.09c version.

When I started to use Bader 0.2 version, I met some problem with the default offgrid algorithm.

The command I used is:
% bader -c bader -b offgrid -p none -i chgcar CHGCAR > offgridlog

The content of offgridlog is like:
==========================================
OPEN ... CHGCAR
VASP-STYLE INPUT FILE
FFT-grid: 56 x 56 x 160
CLOSE ... CHGCAR
RUN TIME: 0.44 SECONDS

CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **
grd: 1 1 1
r_before: 1.0000 1.0000 1.0000
011, 111: 97.3608 97.7138
001, 101: 97.0272 97.3609
010, 110: 86.6788 87.0695
000, 100: 86.3089 86.6789
rho_grad: 3.6156 3.6152 105.2240
offstep: 1.0342 1.0342 1.9988
to_lat: 1 1 2
rho: 97.0272
r_before: 1.0342 1.0342 1.9988
011, 111: 97.3608 97.7138
001, 101: 97.0272 97.3609
010, 110: 86.6788 87.0695
000, 100: 86.3089 86.6789
rho_grad: 3.6156 3.6152 105.2240
offstep: 1.0683 1.0683 2.9976
to_lat: 1 1 2
rho: 97.0272
......
......
r_before: 0.9626 0.9615 11.6047
011, 111: 1574.2948 1387.4099
001, 101: 1742.4156 1574.2980
010, 110: 2105.3894 2042.8164
000, 100: 2150.5143 2105.3917
rho_grad: -440.9421 -440.9647 -4006.3811
offstep: 0.8544 0.8533 10.6166
to_lat: 56 56 10
rho: 1830.8214
r_before: 0.8544 0.8533 10.6166
011, 111: 2105.3894 2042.8164
001, 101: 2150.5143 2105.3917
010, 110: 1867.6137 1898.0986
000, 100: 1830.8214 1867.6149
rho_grad: 359.5497 359.5382 3138.4849
offstep: 0.9669 0.9658 11.6037
to_lat: 56 56 11
rho: 2150.5143
.......(with never-ending printing)
==========================================

I guess Bader program had a hard time in doing integrations with offgrid algorithm. The offgridlog file will grow into a huge file if you wait for a while.

However, the old fashion ongrid algorithm just works fine.
I changed the command line to:
% bader -c bader -b ongrid -p none -i chgcar CHGCAR > ongridlog

The content of ongridlog is like:
==========================================
OPEN ... CHGCAR
VASP-STYLE INPUT FILE
FFT-grid: 56 x 56 x 160
CLOSE ... CHGCAR
RUN TIME: 0.44 SECONDS

CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **
grd: 1 1 1
new max 1

grd: 1 1 2

grd: 1 1 3

grd: 1 1 4

grd: 1 1 5

grd: 1 1 6

grd: 1 1 7

grd: 1 1 8

grd: 1 1 9

grd: 1 1 10

grd: 1 1 11
new max 2

grd: 1 1 12

grd: 1 1 13
......
......
grd: 56 56 150

grd: 56 56 151

grd: 56 56 152

grd: 56 56 153

grd: 56 56 154

grd: 56 56 155

grd: 56 56 156

grd: 56 56 157

grd: 56 56 158

grd: 56 56 159

grd: 56 56 160


RUN TIME: 3.33 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************

RUN TIME: 0.47 SECONDS

WRITING BADER ATOMIC CHARGES TO ACF.dat
WRITING BADER VOLUME CHARGES TO BCF.dat

NUMBER OF BADER MAXIMA FOUND: 355
SIGNIFICANT MAXIMA FOUND: 185
NUMBER OF ELECTRONS: 134.00001
==========================================

There is also a good news. The Bader charges I calculated with 0.2 version ongrid are compatible with my old results from 0.09c version. A negligible difference exists after the third decimal point actually.

The 0.2 version is not ready for release yet, so you're seeing some of our debugging information for the new off-grid and near-grid algorithms. The on-grid algorithm, using a single iteration, should give the same results as the original code. The only change is that it should also work properly for non-orthogonal cells.

When we get the new algorithms working properly, I'll update the webpage with information about how they work and how to run them.