Dear Siesta users,
Following the guide from Alex Voznyy,
http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/
I obtained the bader charge of ruthenocene Ru(C5H5)2 with D5h symmetry.
However, the charge of C and H atoms are not equal. For example,
H atoms have charge in the range of +0.0073 to +0.0578,
C atoms have charge from -0.03 to -0.22.
I would like to ask if this is normal with the bader analysis (since I
don't have experience with this),
or this is the problem with the electron density computed with Siesta.
Ps: The symmetry is D5h with the threshold of 0.01 A, the MeshCutOff is 350
Ry.
Best regards,
Quan
# X Y Z CHARGE MIN DIST
ATOMIC VOL CHARGE
-----------------------------------------------------------------------------------------
Ru 5.7394 5.9700 19.0222 7.1256 1.8197
164.0522 0.8744
2 7.1772 9.2956 23.2784 0.9422 0.5872
1506.6966 0.0578
3 10.1828 9.3613 19.0520 0.9927 0.7083
207.8060 0.0073
4 7.0912 9.4826 14.8891 0.9577 0.5922
1424.8727 0.0423
5 2.1756 9.4914 16.5428 0.9492 0.5814
516.0599 0.0508
6 2.2279 9.3754 21.7278 0.9417 0.5576
581.1039 0.0583
7 7.1137 2.4320 23.1260 0.9522 0.5661
1382.9898 0.0478
8 2.1654 2.5126 21.5760 0.9736 0.6178
552.2947 0.0264
9 2.1121 2.6284 16.3909 0.9522 0.4988
549.9173 0.0478
10 7.0282 2.6198 14.7372 0.9555 0.5715
1550.5259 0.0445
11 10.1201 2.4990 18.9007 0.9598 0.6807
205.3397 0.0402
12 6.5122 9.2998 21.3017 4.1687 1.1739
122.6003 -0.1687
13 8.0971 9.3354 19.0727 4.1280 1.1685
117.2411 -0.1280
14 6.4668 9.3995 16.8774 4.1087 1.1208
116.2679 -0.1087
15 3.8744 9.4041 17.7498 4.2239 1.1316
118.1165 -0.2239
16 3.9021 9.3430 20.4840 4.0258 1.1439
115.8768 -0.0258
17 6.4498 2.5266 21.1514 4.1378 1.1256
118.3432 -0.1378
18 3.8400 2.5698 20.3339 4.0323 1.0868
114.4370 -0.0323
19 3.8121 2.6310 17.5996 4.2236 1.1023
123.6091 -0.2236
20 6.4049 2.6265 16.7273 4.1196 1.1419
121.4716 -0.1196
21 8.0352 2.5622 18.9229 4.1292 1.1143
119.3786 -0.1292
