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.
problem with Bader 0.2 offgrid
Moderator: moderators
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.
When we get the new algorithms working properly, I'll update the webpage with information about how they work and how to run them.