Bader Result

[kambiz]

Hi, '

This is the ACF.dat that I got for Co3O4 slabs.

The structure contains 18 Co atoms and 24 O atoms.

I believe that the values of NG(X,Y,Z)F are high enough.

Co atoms have charges around +1.3
O atoms have charges around -1


I d really appreciate if you help me to know that my results are reasonable.

# X Y Z CHARGE MIN DIST ATOMIC VOL
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1 7.6616 3.5859 8.6311 7.5778 0.8967 11.3099
2 3.5859 7.6616 8.6311 7.5774 0.8967 11.3141
3 5.5645 1.5941 10.6651 7.7790 0.8663 11.3089
4 1.4745 5.6605 10.6764 7.7794 0.8696 11.3393
5 2.8507 4.3144 12.2203 7.7849 0.9155 101.0315
6 6.9192 0.2446 12.2180 7.8050 0.9192 99.9852
7 0.5291 6.6427 7.6121 7.6345 0.9181 34.2596
8 4.6048 2.5669 7.6121 7.6351 0.9266 34.3682
9 2.5669 4.6048 7.6121 7.6367 0.9169 35.9933
10 6.6427 0.5291 7.6121 7.6360 0.9266 35.9313
11 2.5669 2.5669 9.6500 7.6921 0.8976 7.7390
12 6.6427 6.6427 9.6500 7.6906 0.8976 7.7493
13 0.5291 0.5291 9.6500 7.6912 0.8976 7.7616
14 4.6048 4.6048 9.6500 7.6922 0.8976 7.7457
15 4.6657 6.5658 11.7473 7.6794 0.8994 25.0642
16 0.5868 2.4901 11.7394 7.6748 0.8953 23.4125
17 6.7777 4.4311 11.7820 7.7205 0.9355 32.9034
18 2.7085 0.3747 11.7947 7.7242 0.9442 33.5533
19 4.7174 0.6416 7.4996 6.9515 0.9384 57.4610
20 0.6416 4.7174 7.4996 6.9364 0.9364 57.8136
21 6.5302 2.4544 7.4996 6.9372 0.9351 83.4855
22 2.4544 6.5302 7.4996 6.9514 0.9323 82.4439
23 2.6795 2.6795 7.7247 6.8200 0.9441 38.9739
24 6.7552 6.7552 7.7247 6.8210 0.9441 39.1064
25 4.4923 4.4923 7.7247 6.8224 0.9442 39.3625
26 0.4165 0.4165 7.7247 6.8192 0.9442 39.6570
27 6.7552 0.4165 9.5375 6.9974 0.9311 10.1142
28 2.6795 4.4923 9.5375 6.9895 0.9311 10.1254
29 4.4923 2.6795 9.5375 6.9926 0.9001 10.2957
30 0.4165 6.7552 9.5375 6.9892 0.9084 10.3257
31 6.5302 4.7174 9.7625 7.0209 0.9401 11.1284
32 2.4544 0.6416 9.7625 7.0066 0.9366 11.1212
33 4.7174 6.5302 9.7625 6.9705 0.9350 10.8309
34 0.6416 2.4544 9.7625 6.9959 0.9418 10.8698
35 0.6327 0.5829 11.6928 7.0471 0.9451 19.7731
36 6.5741 6.5458 11.6802 7.0358 0.9382 19.5662
37 4.7055 4.6554 11.6802 7.0439 0.9533 19.1834
38 2.5030 2.4706 11.6714 7.0482 0.9391 19.1632
39 6.8499 2.3775 12.0238 7.0971 0.9420 52.0472
40 2.7773 6.4576 12.0174 7.1008 0.9473 57.7043
41 0.6697 4.3732 12.0194 7.0986 0.9390 53.4955
42 4.7501 0.3017 12.0076 7.0963 0.9428 45.8288
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Cheers

[graeme]

looks ok