how to calculate charge transfer in ACF.dat

Bader charge density analysis

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pooja
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how to calculate charge transfer in ACF.dat

Post by pooja »

this is ACF.dat file of my boron doped 32 atom graphene sheet. what is the charge transfer from boron to carbon?

# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 -0.0212 1.3839 0.0000 3.8676 0.5065 25.6371
2 1.2097 0.6732 0.0000 4.1259 0.5719 27.2709
3 2.4473 1.3904 0.0000 3.8904 0.5112 24.9836
4 3.6847 0.6734 0.0000 4.1381 0.5718 28.0114
5 4.9156 1.3842 0.0000 3.9100 0.5093 25.2390
6 6.1478 0.6824 0.0000 4.0594 0.5110 26.4547
7 7.3872 1.3889 0.0000 4.1291 0.5730 27.7132
8 8.6264 0.6821 0.0000 3.8902 0.5093 24.5712
9 -1.2613 3.5232 0.0000 4.1320 0.5673 27.7246
10 -0.0304 2.8021 0.0000 3.8885 0.5087 24.9978
11 1.1925 3.5125 0.0000 3.7151 0.5192 24.2273
12 2.4469 2.8082 0.0000 4.1126 0.5668 27.4749
13 3.7012 3.5128 0.0000 3.9259 0.5827 25.9467
14 4.9242 2.8025 0.0000 3.9108 0.5211 25.0335
15 6.1553 3.5236 0.0000 3.8506 0.5050 26.2421
16 7.3870 2.8119 0.0000 4.1277 0.5705 25.8939
17 -2.4929 5.6674 0.0000 3.8828 0.5098 25.0135
18 -1.2698 4.9501 0.0000 4.1222 0.5693 27.1710
19 -0.0433 5.6541 0.0000 3.8094 0.5480 24.2116
20 1.1594 4.9209 0.0000 4.8832 0.4819 37.5074
21 3.7339 4.9213 0.0000 4.9333 0.6235 37.0251
22 4.9369 5.6544 0.0000 4.2459 0.4972 27.4007
23 6.1635 4.9506 0.0000 3.9565 0.5210 25.0278
24 -3.7325 7.8025 0.0000 3.8680 0.5111 25.2661
25 -2.4929 7.0892 0.0000 4.1188 0.5678 27.5220
26 -1.2532 7.8028 0.0000 4.1112 0.5743 26.8828
27 -0.0258 7.0934 0.0000 4.1637 0.5071 26.5745
28 1.2113 7.8276 0.0000 4.1712 0.5812 26.1151
29 2.4470 7.1513 0.0000 4.8095 0.4836 36.5058
30 3.6828 7.8276 0.0000 4.1070 0.5200 26.2050
31 4.9199 7.0935 0.0000 4.1432 0.5719 27.2994
32 2.4466 5.6645 0.0000 0.0000 3.5718 2.5784
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 127.0000
graeme
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Re: how to calculate charge transfer in ACF.dat

Post by graeme »

The final atom (which I assume is boron) has no charge; this is likely because you have not included core charges in your calculation. If you are using vasp, follow these instructions:
http://theory.cm.utexas.edu/vtsttools/bader/vasp.php
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