Hi users,
This time I tried siesta 3.2 with my fdf file to produce a *.BADER charge
file and I tried to convert it to a *.cube file using grid2cube tool.
But the atomic charges in ACF.dat file were all positive. How to explain
this?
I am using *./bader rutile.RHO.cube -ref rutile.BADER.cube* to generate the
ACF.dat fiel.
PS: I am trying to calculate the surface electronic property of rutile.
# X Y Z CHARGE MIN DIST
ATOMIC VOL
--------------------------------------------------------------------------------
1 5.0325 5.9341 2.1796 9.9923 1.3564
119.8971
2 2.2367 12.0727 2.1796 10.0171 1.3290
55.3145
3 10.6242 5.9341 2.1796 10.0470 1.4122
121.6625
4 7.8284 12.0727 2.1796 10.2951 1.4850
66.9364
5 5.0460 12.0727 8.2745 9.9950 1.3656
54.7261
6 2.2199 5.9340 8.3318 10.0874 1.3593
57.6683
7 10.6377 12.0727 8.2745 10.0499 1.4032
55.4616
8 7.8116 5.9340 8.3318 10.1350 1.3190
59.8015
9 5.0431 5.9341 14.4262 9.9831 1.3255
55.0203
10 2.2269 12.0727 14.4797 10.1141 1.3131
58.2568
11 10.6348 5.9341 14.4262 10.0351 1.4089
55.1674
12 7.8186 12.0727 14.4797 10.0805 1.3468
58.5510
13 5.0464 12.0727 20.7451 9.7911 1.3209
49.4300
14 2.2412 5.9340 20.4683 10.2030 1.3874
60.4635
15 10.6381 12.0727 20.7451 9.8439 1.4051
49.8713
16 7.8329 5.9340 20.4683 9.9953 1.2466
56.3443
17 5.0377 5.9335 26.3790 9.9144 1.2295
110.4819
18 2.2534 12.0728 26.9198 10.2390 1.3378
61.1990
19 10.6294 5.9335 26.3790 9.9753 1.2356
111.8059
...
52 10.6291 5.9341 22.9720 7.0324 1.2991
79.7353
53 5.0316 12.0727 24.2288 7.1206 1.3099
81.2064
54 10.6233 12.0727 24.2288 7.0801 1.3689
80.3237
55 2.2424 8.2586 26.8712 6.9890 1.3404
121.8832
56 2.2424 3.6095 26.8712 6.9890 1.3404
121.8832
57 7.8341 8.2586 26.8712 6.9256 1.1939
120.5591
58 7.8341 3.6095 26.8712 6.9256 1.1939
120.5591
59 5.0339 12.0727 28.9193 6.8894 1.1603
846.7827
60 10.6256 12.0727 28.9193 6.9431 1.2229
902.8328
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: *479.9899*
Any idea about my results?
Any reply will be appreciated. Thanks.
Ting
