Bader charge
Posted: Wed Oct 03, 2007 8:34 am
Dear sir,
I calculate the bader charge analysis calculation. i got hte ACF.Dat file. Please tell me how to calculate the atomic charges from this file. This molecule is TiO2 and BO2H
ACF.dat file
# X Y Z VORONOI BADER % MIN DIST
------------------------------------------------------------------------------------------
1 5.6705 7.4236 7.5829 2.3082 0.0000 0.0000 4.6283
2 2.5901 5.3709 6.6358 1.3928 0.0001 0.0000 2.3581
3 8.7842 5.3937 6.6513 1.3994 0.0001 0.0000 2.4336
4 6.5072 6.4597 9.0668 1.3934 0.0002 0.0000 2.5103
5 1.8997 4.7886 1.4899 2.0674 1.4979 0.3671 0.8024
6 1.8929 7.6016 0.7262 2.0869 1.5390 0.3772 0.8502
7 0.0000 2.4820 0.7262 2.0996 1.5578 0.3818 0.8495
8 11.3539 9.9432 1.5094 2.0653 1.5123 0.3707 0.8202
9 1.9167 3.4070 4.9633 2.0883 1.5169 0.3718 0.8336
10 1.9179 6.3756 4.3081 2.0433 1.4809 0.3630 0.7810
11 11.3435 1.1207 4.4655 2.0705 1.5141 0.3711 0.8557
12 11.3445 8.6037 5.0763 2.1157 1.5436 0.3783 0.7529
13 5.6799 4.7911 1.4850 2.0702 1.4945 0.3663 0.7969
14 5.6775 7.6016 0.7262 2.0933 1.5435 0.3783 0.8495
15 3.7846 2.4820 0.7262 2.1174 1.5620 0.3828 0.8502
16 3.7904 9.9495 1.5758 2.0605 1.4955 0.3665 0.7954
17 5.6741 3.5173 5.0180 2.1041 1.5383 0.3770 0.7883
18 5.6702 6.3049 4.3256 2.0563 1.4895 0.3651 0.8803
19 3.8063 1.0283 4.4260 2.0817 1.5127 0.3708 0.7984
20 3.8499 8.5499 5.4281 2.0615 1.4993 0.3675 0.7759
21 9.4619 4.7878 1.4917 2.0689 1.4960 0.3667 0.8044
22 9.4621 7.6016 0.7262 2.0837 1.5386 0.3771 0.8502
23 7.5704 2.4820 0.7262 2.1166 1.5624 0.3829 0.8502
24 7.5654 9.9516 1.5775 2.0594 1.4952 0.3665 0.7967
25 9.4289 3.4113 4.9827 2.0879 1.5173 0.3719 0.8469
26 9.4311 6.3685 4.3032 2.0453 1.4799 0.3627 0.8568
27 7.5348 1.0224 4.4394 2.0818 1.5225 0.3732 0.8015
28 7.4955 8.5377 5.4259 2.0619 1.4964 0.3668 0.7837
29 4.4680 7.8117 7.0240 6.6905 7.6094 1.8650 0.9375
30 6.8948 7.7656 7.0273 6.6955 7.5902 1.8603 1.0256
31 5.6195 6.6869 8.7452 5.8463 8.0030 1.9615 1.1171
32 1.8862 6.6565 2.3538 6.9496 7.2190 1.7694 0.9953
33 1.8862 9.4662 1.3981 6.9835 7.2821 1.7848 1.4978
34 0.0011 4.3628 1.3562 6.9921 7.2924 1.7874 1.5298
35 1.8929 5.7760 0.0000 6.8963 7.1426 1.7506 0.9054
36 0.0000 0.6563 0.0000 6.8999 7.1384 1.7496 0.9048
37 0.0000 7.9856 0.8789 6.9998 7.3000 1.7892 1.5918
38 1.8929 2.8660 0.8789 7.0010 7.3070 1.7909 1.5922
39 11.3391 1.5338 2.3411 6.9421 7.1970 1.7640 0.9780
40 1.9065 5.1274 5.9784 6.1482 7.6550 1.8762 1.1579
41 1.8664 8.0676 5.3272 6.9871 7.2949 1.7880 1.6874
42 11.3527 2.9907 5.2956 7.0099 7.3184 1.7937 1.6696
43 1.8475 4.4693 3.5183 6.9707 7.2434 1.7753 1.0567
44 11.3268 9.5574 3.5360 6.9747 7.2413 1.7748 1.0746
45 11.3526 6.6731 4.4140 6.9872 7.2999 1.7892 1.4911
46 1.8759 1.5675 4.3847 6.9753 7.2829 1.7850 1.4744
47 11.3382 0.0028 5.9399 6.8645 7.0995 1.7401 1.0334
48 5.6673 6.6247 2.3215 6.9368 7.1924 1.7628 1.0267
49 5.6786 9.4691 1.4302 6.9774 7.2906 1.7869 1.5539
50 3.7779 4.3703 1.3985 6.9846 7.3001 1.7892 1.5802
51 5.6775 5.7760 0.0000 6.9008 7.1564 1.7540 0.9048
52 3.7846 0.6563 0.0000 6.9111 7.1575 1.7543 1.0020
53 3.7846 7.9856 0.8789 7.0004 7.2953 1.7881 1.6834
54 5.6775 2.8660 0.8789 6.9997 7.3073 1.7910 1.5075
55 3.7915 1.5694 2.3385 6.9524 7.2025 1.7653 0.9705
56 5.6762 5.1577 5.8492 6.8785 7.1292 1.7474 1.1327
57 5.6783 8.2068 4.7685 6.9403 7.2316 1.7725 1.2437
58 3.7618 3.0268 5.2730 7.0062 7.3175 1.7935 1.7302
59 5.6728 4.4217 3.4681 6.9617 7.2426 1.7751 1.0069
60 3.7166 9.5883 3.5771 6.9876 7.2499 1.7769 1.0175
61 3.7517 6.6319 4.4606 6.9556 7.2617 1.7798 1.4512
62 5.6750 1.5501 4.4728 6.9960 7.3089 1.7914 1.5487
63 3.7358 0.0708 5.9846 6.8515 7.1045 1.7413 0.9860
64 9.4735 6.6534 2.3538 6.9498 7.2187 1.7693 0.9955
65 9.4667 9.4641 1.3860 6.9825 7.2805 1.7844 1.5091
66 7.5796 4.3692 1.4080 6.9868 7.3005 1.7893 1.5713
67 9.4621 5.7760 0.0000 6.8954 7.1452 1.7513 1.0020
68 7.5704 0.6563 0.0000 6.9078 7.1561 1.7539 1.0020
69 7.5704 7.9856 0.8789 7.0008 7.2960 1.7882 1.6834
70 9.4621 2.8660 0.8789 6.9985 7.3057 1.7906 1.5922
71 7.5669 1.5685 2.3412 6.9513 7.1996 1.7646 0.9731
72 9.4618 5.1308 5.9991 6.1526 7.6631 1.8782 1.1792
73 9.4752 8.0531 5.3371 6.9883 7.2993 1.7891 1.6966
74 7.5819 3.0337 5.2851 7.0077 7.3165 1.7933 1.7428
75 9.4986 4.4649 3.5303 6.9680 7.2430 1.7752 1.0690
76 7.6442 9.5908 3.5817 6.9878 7.2509 1.7772 1.0223
77 7.5954 6.6122 4.4366 6.9570 7.2620 1.7799 1.3921
78 9.4611 1.5676 4.4238 6.9742 7.2904 1.7869 1.5016
79 7.5839 0.0554 5.9968 6.8559 7.1018 1.7406 0.9841
with regards
raghu
I calculate the bader charge analysis calculation. i got hte ACF.Dat file. Please tell me how to calculate the atomic charges from this file. This molecule is TiO2 and BO2H
ACF.dat file
# X Y Z VORONOI BADER % MIN DIST
------------------------------------------------------------------------------------------
1 5.6705 7.4236 7.5829 2.3082 0.0000 0.0000 4.6283
2 2.5901 5.3709 6.6358 1.3928 0.0001 0.0000 2.3581
3 8.7842 5.3937 6.6513 1.3994 0.0001 0.0000 2.4336
4 6.5072 6.4597 9.0668 1.3934 0.0002 0.0000 2.5103
5 1.8997 4.7886 1.4899 2.0674 1.4979 0.3671 0.8024
6 1.8929 7.6016 0.7262 2.0869 1.5390 0.3772 0.8502
7 0.0000 2.4820 0.7262 2.0996 1.5578 0.3818 0.8495
8 11.3539 9.9432 1.5094 2.0653 1.5123 0.3707 0.8202
9 1.9167 3.4070 4.9633 2.0883 1.5169 0.3718 0.8336
10 1.9179 6.3756 4.3081 2.0433 1.4809 0.3630 0.7810
11 11.3435 1.1207 4.4655 2.0705 1.5141 0.3711 0.8557
12 11.3445 8.6037 5.0763 2.1157 1.5436 0.3783 0.7529
13 5.6799 4.7911 1.4850 2.0702 1.4945 0.3663 0.7969
14 5.6775 7.6016 0.7262 2.0933 1.5435 0.3783 0.8495
15 3.7846 2.4820 0.7262 2.1174 1.5620 0.3828 0.8502
16 3.7904 9.9495 1.5758 2.0605 1.4955 0.3665 0.7954
17 5.6741 3.5173 5.0180 2.1041 1.5383 0.3770 0.7883
18 5.6702 6.3049 4.3256 2.0563 1.4895 0.3651 0.8803
19 3.8063 1.0283 4.4260 2.0817 1.5127 0.3708 0.7984
20 3.8499 8.5499 5.4281 2.0615 1.4993 0.3675 0.7759
21 9.4619 4.7878 1.4917 2.0689 1.4960 0.3667 0.8044
22 9.4621 7.6016 0.7262 2.0837 1.5386 0.3771 0.8502
23 7.5704 2.4820 0.7262 2.1166 1.5624 0.3829 0.8502
24 7.5654 9.9516 1.5775 2.0594 1.4952 0.3665 0.7967
25 9.4289 3.4113 4.9827 2.0879 1.5173 0.3719 0.8469
26 9.4311 6.3685 4.3032 2.0453 1.4799 0.3627 0.8568
27 7.5348 1.0224 4.4394 2.0818 1.5225 0.3732 0.8015
28 7.4955 8.5377 5.4259 2.0619 1.4964 0.3668 0.7837
29 4.4680 7.8117 7.0240 6.6905 7.6094 1.8650 0.9375
30 6.8948 7.7656 7.0273 6.6955 7.5902 1.8603 1.0256
31 5.6195 6.6869 8.7452 5.8463 8.0030 1.9615 1.1171
32 1.8862 6.6565 2.3538 6.9496 7.2190 1.7694 0.9953
33 1.8862 9.4662 1.3981 6.9835 7.2821 1.7848 1.4978
34 0.0011 4.3628 1.3562 6.9921 7.2924 1.7874 1.5298
35 1.8929 5.7760 0.0000 6.8963 7.1426 1.7506 0.9054
36 0.0000 0.6563 0.0000 6.8999 7.1384 1.7496 0.9048
37 0.0000 7.9856 0.8789 6.9998 7.3000 1.7892 1.5918
38 1.8929 2.8660 0.8789 7.0010 7.3070 1.7909 1.5922
39 11.3391 1.5338 2.3411 6.9421 7.1970 1.7640 0.9780
40 1.9065 5.1274 5.9784 6.1482 7.6550 1.8762 1.1579
41 1.8664 8.0676 5.3272 6.9871 7.2949 1.7880 1.6874
42 11.3527 2.9907 5.2956 7.0099 7.3184 1.7937 1.6696
43 1.8475 4.4693 3.5183 6.9707 7.2434 1.7753 1.0567
44 11.3268 9.5574 3.5360 6.9747 7.2413 1.7748 1.0746
45 11.3526 6.6731 4.4140 6.9872 7.2999 1.7892 1.4911
46 1.8759 1.5675 4.3847 6.9753 7.2829 1.7850 1.4744
47 11.3382 0.0028 5.9399 6.8645 7.0995 1.7401 1.0334
48 5.6673 6.6247 2.3215 6.9368 7.1924 1.7628 1.0267
49 5.6786 9.4691 1.4302 6.9774 7.2906 1.7869 1.5539
50 3.7779 4.3703 1.3985 6.9846 7.3001 1.7892 1.5802
51 5.6775 5.7760 0.0000 6.9008 7.1564 1.7540 0.9048
52 3.7846 0.6563 0.0000 6.9111 7.1575 1.7543 1.0020
53 3.7846 7.9856 0.8789 7.0004 7.2953 1.7881 1.6834
54 5.6775 2.8660 0.8789 6.9997 7.3073 1.7910 1.5075
55 3.7915 1.5694 2.3385 6.9524 7.2025 1.7653 0.9705
56 5.6762 5.1577 5.8492 6.8785 7.1292 1.7474 1.1327
57 5.6783 8.2068 4.7685 6.9403 7.2316 1.7725 1.2437
58 3.7618 3.0268 5.2730 7.0062 7.3175 1.7935 1.7302
59 5.6728 4.4217 3.4681 6.9617 7.2426 1.7751 1.0069
60 3.7166 9.5883 3.5771 6.9876 7.2499 1.7769 1.0175
61 3.7517 6.6319 4.4606 6.9556 7.2617 1.7798 1.4512
62 5.6750 1.5501 4.4728 6.9960 7.3089 1.7914 1.5487
63 3.7358 0.0708 5.9846 6.8515 7.1045 1.7413 0.9860
64 9.4735 6.6534 2.3538 6.9498 7.2187 1.7693 0.9955
65 9.4667 9.4641 1.3860 6.9825 7.2805 1.7844 1.5091
66 7.5796 4.3692 1.4080 6.9868 7.3005 1.7893 1.5713
67 9.4621 5.7760 0.0000 6.8954 7.1452 1.7513 1.0020
68 7.5704 0.6563 0.0000 6.9078 7.1561 1.7539 1.0020
69 7.5704 7.9856 0.8789 7.0008 7.2960 1.7882 1.6834
70 9.4621 2.8660 0.8789 6.9985 7.3057 1.7906 1.5922
71 7.5669 1.5685 2.3412 6.9513 7.1996 1.7646 0.9731
72 9.4618 5.1308 5.9991 6.1526 7.6631 1.8782 1.1792
73 9.4752 8.0531 5.3371 6.9883 7.2993 1.7891 1.6966
74 7.5819 3.0337 5.2851 7.0077 7.3165 1.7933 1.7428
75 9.4986 4.4649 3.5303 6.9680 7.2430 1.7752 1.0690
76 7.6442 9.5908 3.5817 6.9878 7.2509 1.7772 1.0223
77 7.5954 6.6122 4.4366 6.9570 7.2620 1.7799 1.3921
78 9.4611 1.5676 4.4238 6.9742 7.2904 1.7869 1.5016
79 7.5839 0.0554 5.9968 6.8559 7.1018 1.7406 0.9841
with regards
raghu