UT theoretical chemistry code forum

Hello,

I am a little confused with bader charge analysis for a system with C, O, Sb, and Ti.

C atom in CO2 molecule requires the use the core charge electrons in the CHGCAR (using LAECHG=True tag) to get a non-zero bader charge. For systems involving CO2 adsorbed on M/TiO2 surface, I used a similar approach where I used LAECHG=True. M are different metals atoms. Specifically for CO2 molecule on Sb/TiO2 system, using LAECHG=True resulted in a zero bader charge only in Sb, while LAECHG=False resulted in finite bader charge for all the elements (which looked reasonable).

So, I was not sure why LAECHG=True results in zero bader charge in Sb.

I have attached relevant files.

I see a non-zero charge on Sb when I run the Bader analysis:

bader CHGCAR -ref CHGCAR_sum

GRID BASED BADER ANALYSIS (Version 1.03 11/13/17)

OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 108 x 80 x 256
CLOSE ... CHGCAR
RUN TIME: 0.83 SECONDS

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 108 x 80 x 256
CLOSE ... CHGCAR_sum
RUN TIME: 0.89 SECONDS

CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 1004145
REASSIGNED POINTS: 44751

RUN TIME: 4.10 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 0.45 SECONDS

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

NUMBER OF BADER MAXIMA FOUND: 1226
SIGNIFICANT MAXIMA FOUND: 76
VACUUM CHARGE: 0.0000
NUMBER OF ELECTRONS: 548.99997


cat ACF.dat

# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 7.590649 3.872975 18.663487 2.672808 0.301792 41.994210
2 8.825749 3.788914 7.554036 7.082903 0.841592 132.058694
3 3.679456 1.894457 7.554036 7.080080 0.841592 139.804746
4 10.270561 1.894457 9.019552 7.177050 0.855971 15.083462
5 5.124267 3.788914 9.019552 7.176858 0.855971 15.096421
6 8.046106 3.788914 9.900254 7.138282 0.869480 14.057106
7 2.899813 1.894457 9.900254 7.139158 0.869480 13.883455
8 6.601305 1.894457 8.434762 7.192903 0.855457 24.921967
9 1.455012 3.788914 8.434762 7.194494 0.855457 24.737085
10 10.204596 3.791051 11.135985 7.166938 0.850014 14.011317
11 5.076469 1.911318 11.186480 7.174119 0.872999 14.415639
12 1.367576 1.891214 12.651702 7.170733 0.853381 13.912828
13 6.525819 3.790331 12.790421 7.173728 0.852963 14.302464
14 9.444056 3.770303 13.521428 7.153993 0.849908 13.932699
15 4.237695 1.863130 13.595270 7.180187 0.881283 14.360347
16 7.959762 1.893298 12.029402 7.161989 0.855156 14.042419
17 2.854134 3.791468 12.001521 7.172318 0.856711 14.040691
18 1.367864 3.786588 14.693973 7.154825 0.794313 14.196199
19 6.428729 1.753941 14.837029 7.157718 0.855750 14.327518
20 2.807962 1.917660 16.564254 7.224776 0.861939 21.926700
21 7.867530 3.778464 16.084348 7.174233 0.853415 12.598781
22 0.585864 3.801273 17.091029 7.024772 0.786818 32.043393
23 5.624827 2.264664 17.290703 7.194804 0.842257 25.048102
24 9.447308 1.844216 15.653859 7.175259 0.848606 14.554733
25 4.179253 3.805434 15.549464 7.207430 0.861870 13.403106
26 8.825749 0.000000 7.554036 7.080840 0.841592 102.474063
27 3.679456 5.683371 7.554036 7.078551 0.841592 92.628646
28 10.270561 5.683371 9.019552 7.176476 0.855971 15.107652
29 5.124267 0.000000 9.019552 7.178994 0.855971 15.174175
30 8.046106 0.000000 9.900254 7.133013 0.869480 14.008725
31 2.899813 5.683371 9.900254 7.137293 0.869480 13.850625
32 6.601305 5.683371 8.434762 7.192673 0.855457 24.629093
33 1.455012 0.000000 8.434762 7.193594 0.855457 24.646372
34 10.209526 0.000652 11.152792 7.168876 0.852001 14.069201
35 5.078599 5.661145 11.180918 7.171900 0.858492 14.310239
36 1.370458 5.686288 12.654152 7.170066 0.853606 13.914556
37 6.508476 7.574092 12.660424 7.159024 0.851956 13.721035
38 9.441050 7.565703 13.569815 7.169495 0.868695 14.541774
39 4.261368 5.735234 13.589096 7.175328 0.871791 14.306783
40 7.964785 5.677657 12.022322 7.167848 0.849843 14.047602
41 2.836997 0.000212 11.988683 7.169736 0.853393 13.951706
42 1.399164 7.570576 14.754929 7.158838 0.813046 14.504625
43 6.470013 5.840065 14.842761 7.163364 0.852836 14.191880
44 2.833498 5.681317 16.564058 7.226015 0.872436 21.445488
45 8.020385 7.508082 16.680433 7.217741 0.847705 20.059734
46 0.666949 7.540742 17.183467 7.027526 0.797635 63.834517
47 5.692470 5.383910 17.221148 7.181056 0.869618 19.150010
48 9.376639 5.674338 15.614365 7.167557 0.863630 14.168554
49 4.298123 0.012231 15.822590 7.202251 0.854176 16.534875
50 8.087668 5.024593 18.445903 7.125078 0.721421 85.563376
51 8.138791 2.749092 18.644206 7.151070 0.736314 148.247994
52 5.310337 3.850340 18.485274 3.592559 0.884796 188.033984
53 1.828715 1.894457 8.286807 7.716455 0.844592 13.328808
54 6.975008 3.788914 8.286807 7.717698 0.844592 13.259693
55 9.896847 3.788914 9.167508 7.689863 0.856135 7.268295
56 4.750554 1.894457 9.167508 7.687053 0.856135 7.320131
57 3.251089 1.890948 11.880956 7.664009 0.868076 7.327907
58 8.363653 3.781033 11.898768 7.667186 0.863497 7.404797
59 0.969870 3.786368 12.751319 7.658848 0.844051 7.232874
60 6.115670 1.881575 12.895305 7.669304 0.860454 7.418620
61 4.635689 1.915599 15.539248 7.670673 0.859564 7.409117
62 9.761623 3.736597 15.514478 7.685075 0.844182 7.412573
63 2.244000 3.796803 16.327486 7.742289 0.824070 8.933100
64 7.543066 1.847740 16.598578 7.949544 0.886905 9.476516
65 1.828715 5.683371 8.286807 7.716277 0.844592 13.316712
66 6.975008 0.000000 8.286807 7.718051 0.844592 13.356453
67 9.896847 0.000000 9.167508 7.687175 0.856135 7.284710
68 4.750554 5.683371 9.167508 7.686012 0.856135 7.307172
69 3.238171 5.690524 11.879658 7.664021 0.866207 7.334818
70 8.380615 0.000030 11.910062 7.671465 0.868977 7.438491
71 0.951200 0.002342 12.790200 7.657935 0.853973 7.282118
72 6.120157 5.690903 12.848878 7.661472 0.854320 7.409117
73 4.610564 5.691995 15.526924 7.675824 0.870490 7.448858
74 9.823451 7.566226 15.640604 7.686145 0.845147 7.526612
75 2.309605 0.014027 16.374673 7.730719 0.832570 9.962048
76 7.574562 5.641761 16.442146 7.667762 0.845745 7.557714
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 549.0000

Thank you for the response!

Looks like it's simply the version difference. Using the most recent version got rid of the zero bader charge error. Thanks!