how to obtain the total number of electrons for bader?

[ice_rain]

I do the job as the instruction given at the site, and I don't know how to get the total number of electrons to check the convergence of core charge. I calcuated one sysmtem (C adsorption on TiO2 (110) surface ), and got the net charge for C is about +1.2|e|, but the previous work presented the net charge of 1.98|e|. I run the commond: bader CHGCAR -ref CHGCAR_sum, the result is listed following : (1 C, 2-48 O , 49-73 Ti)


# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 4.6682 0.1799 20.1263 2.8377 0.3515 188.1642
2 0.0000 3.2878 0.0000 6.9985 0.9145 107.7103
3 0.0000 0.0000 3.2878 7.0724 0.8983 12.2705
4 0.0000 3.2878 6.6134 7.0916 0.9003 12.2580
5 0.0032 0.0004 9.9162 7.0847 0.8720 12.4190
6 5.8962 3.2789 13.2658 7.0820 0.8539 12.4721
7 0.0711 6.5483 16.6540 7.0669 0.8460 12.6198
8 0.0000 3.2878 2.5651 7.1171 0.8803 12.4496
9 0.0000 0.0000 5.8529 7.0909 0.8898 12.2913
10 0.0009 3.2909 9.1948 7.0989 0.9185 12.3753
11 5.9112 0.0078 12.5294 7.1022 0.9129 12.5273
12 0.0418 3.3012 15.8629 7.0777 0.8437 12.6054
13 5.7433 6.5563 19.2950 7.1404 0.8412 21.8832
14 1.4845 1.2826 1.2827 7.1081 0.9027 20.6494
15 1.4845 4.5704 4.5705 7.1053 0.9031 12.4111
16 1.4830 1.2913 7.8811 7.0998 0.9083 12.4128
17 1.4785 4.5791 11.2377 7.1080 0.8951 12.5388
18 1.4714 1.2934 14.5355 7.1114 0.8991 12.6229
19 1.4845 4.5820 18.1608 7.1618 0.8920 24.4627
20 1.4845 5.2930 1.2827 7.1068 0.9027 20.5825
21 1.4845 2.0052 4.5705 7.1020 0.9031 12.3894
22 1.4829 5.2866 7.8800 7.1036 0.9065 12.4350
23 1.4787 2.0010 11.2312 7.1134 0.9005 12.5469
24 1.4707 5.2790 14.5146 7.1012 0.8880 12.5056
25 1.4878 1.9909 18.1308 7.1672 0.9227 22.9473
26 2.9690 3.2878 0.0000 6.9987 0.9145 89.4373
27 2.9690 0.0000 3.2878 7.0723 0.8983 12.2705
28 2.9690 3.2878 6.6134 7.0916 0.9003 12.2605
29 2.9548 0.0002 9.9172 7.0872 0.8631 12.4282
30 2.9885 3.2792 13.2644 7.0766 0.8466 12.4546
31 2.8002 6.5497 16.7190 7.0939 0.8152 13.0617
32 2.9690 3.2878 2.5651 7.1171 0.8803 12.4496
33 2.9690 0.0000 5.8529 7.0905 0.8898 12.2940
34 2.9634 3.2909 9.1948 7.0995 0.9186 12.3796
35 2.9777 0.0071 12.5324 7.1016 0.9094 12.5148
36 2.9047 3.3023 15.8564 7.0776 0.8500 12.6054
37 3.5620 6.5502 19.4498 7.1606 0.7970 28.2691
38 4.4535 1.2826 1.2827 7.1067 0.9027 20.5936
39 4.4535 4.5704 4.5705 7.1054 0.9031 12.4132
40 4.4520 1.2916 7.8867 7.1011 0.9085 12.4355
41 4.4478 4.5791 11.2135 7.1027 0.8924 12.4842
42 4.4357 1.2876 14.6464 7.1451 0.8963 12.8810
43 4.4465 4.5406 17.9104 7.1383 0.8801 17.7173
44 4.4535 5.2930 1.2827 7.1080 0.9027 20.6621
45 4.4535 2.0052 4.5705 7.1021 0.9031 12.3909
46 4.4520 5.2864 7.8857 7.1049 0.9067 12.4559
47 4.4476 2.0010 11.2067 7.1065 0.8967 12.4827
48 4.4368 5.2828 14.6135 7.1306 0.8994 12.7702
49 4.4448 2.0198 17.8937 7.1521 0.9059 16.4604
50 0.0000 0.0000 1.2827 7.8657 0.9268 13.8086
51 0.0000 3.2878 4.5705 7.8223 0.9272 7.5021
52 5.9373 0.0001 7.8201 7.8419 0.9263 7.6064
53 5.9315 3.2899 11.0908 7.8287 0.9121 7.5462
54 5.9338 6.5747 14.4035 7.8402 0.8977 7.6524
55 0.0027 3.3227 17.6746 7.9250 0.8992 9.9045
56 1.4845 3.2878 1.2827 7.8377 0.9127 8.5445
57 1.4845 0.0000 4.5705 7.8343 0.9188 7.4533
58 1.4851 3.2875 7.8417 7.8171 0.8924 7.4571
59 1.4797 0.0024 11.1477 7.8398 0.8938 7.5483
60 1.4733 3.2862 14.4090 7.8336 0.8840 7.4319
61 1.3338 0.0296 18.0194 7.8679 0.8704 8.5955
62 2.9690 0.0000 1.2827 7.8657 0.9268 13.7913
63 2.9690 3.2878 4.5705 7.8223 0.9272 7.5018
64 2.9667 0.0000 7.8220 7.8418 0.9253 7.6089
65 2.9660 3.2897 11.0911 7.8273 0.9092 7.5389
66 2.9433 6.5736 14.3986 7.8350 0.8932 7.6514
67 2.9365 3.3268 17.6677 7.9184 0.8980 9.8866
68 4.4535 3.2878 1.2827 7.8377 0.9127 8.4572
69 4.4535 0.0000 4.5705 7.8343 0.9188 7.4542
70 4.4539 3.2875 7.8401 7.8173 0.8916 7.4698
71 4.4510 0.0025 11.1393 7.8434 0.9140 7.5314
72 4.4425 3.2908 14.4631 7.8221 0.8774 7.4687
73 4.3827 0.0885 17.5912 7.8602 0.8473 7.5146
--------------------------------------------------------------------------------
NUMBER OF ELECTRONS: 532.00001

thanks for your advice .

[graeme]

The total number of valance electrons is printed in the last line: 532. You could run 'bader CHGCAR_sum' to get the total number of electrons including the core charge, but you will not be able to get good convergence of the total charge unless you go to extremely fine grids. And there is no need to do this. The point of doing the analysis on the total charge and the integration on the valance charge is exactly to avoid having to resolve the core charge near the nucleus, where it is irrelevant.

The analysis looks fine to me. You didn't give any details about the previous calculation so I couldn't speculate on why the charge on C is different.

[ice_rain]

thank you for your reply. By the way, if I use the command: “bader CHGCAR”, I will obtain the similar result as presented in the recent work(J. Graciani, Y. Ortega, and J. Fdez. Sanz, Chem. Mater. 21, 1431 (2009).)