My Community

Dear all!
I have met the zero charge problem when I calculate the Al2O3 with VASP 4.6.12package, and PAW-GGA POTCAR,
the INCAR is
SYSTEM = Al2O3

ENCUT = 400

ISTART = 0 ; ICHARG = 2

ISMEAR = 0

LREAL = Auto

dynamic:

INIWAV = 1

#ALGO = Fast

IBRION = 1

#NSW = 1

#POTIM = 0.1

#ISIF = 2

GGA = 91

VOSKOWN = 1

PREC = Accurate

while the ACF.dat as follows
# X Y Z CHARGE MIN DIST
----------------------------------------------------------------
1 4.9666 3.4157 7.2020 7.9863 1.1660
2 3.3800 7.7147 4.9189 7.9707 1.1612
3 1.9945 3.4157 6.8615 7.9744 1.1673
4 0.7710 7.7063 5.1314 7.9810 1.1669
5 0.6201 7.6222 0.8085 7.9862 1.1602
6 2.2067 3.5082 3.0915 7.9710 1.1814
7 3.5923 7.6222 1.1490 7.9744 1.1673
8 4.8157 3.4998 2.8791 7.9810 1.1669
9 0.6201 4.9973 0.8085 8.0214 1.1602
10 2.2067 0.6983 3.0915 7.9955 1.1814
11 3.5923 4.9973 1.1490 8.0101 1.1673
12 4.8157 0.7067 2.8791 8.0057 1.1669
13 4.9666 0.7908 7.2020 8.0215 1.1660
14 3.3800 4.9048 4.9189 7.9952 1.1612
15 1.9945 0.7908 6.8615 8.0101 1.1673
16 0.7710 4.9132 5.1314 8.0057 1.1669
17 4.9219 6.3098 7.0007 8.0137 1.1508
18 2.0336 6.3098 7.1515 8.0237 1.1650
19 0.6648 2.1033 1.0097 8.0137 1.1508
20 3.5531 2.1033 0.8590 8.0237 1.1650
21 3.4302 2.1033 5.1282 8.0161 1.1904
22 0.7374 2.1033 5.0510 8.0014 1.1469
23 2.1565 6.3098 2.8823 8.0161 1.1904
24 4.8493 6.3098 2.9594 8.0014 1.1469
25 2.0503 0.6310 4.9165 0.0000 0.0000
26 0.6481 4.8711 6.9479 0.0000 0.0000
27 3.5364 4.8375 3.0940 0.0000 0.0000
28 4.9386 0.6646 1.0625 0.0000 0.0000
29 3.5364 7.7820 3.0940 0.0000 0.0000
30 4.9386 3.5419 1.0625 0.0000 0.0000
31 2.0503 3.5755 4.9165 0.0000 0.0000
32 0.6481 7.7484 6.9479 0.0000 0.0000
33 2.1062 6.3098 0.9949 0.0000 0.0000
34 4.8884 6.3098 0.9582 0.0000 0.0000
35 3.4358 6.3098 5.9753 0.0000 0.0000
36 3.4805 2.1033 7.0156 0.0000 0.0000
37 0.6983 2.1033 7.0523 0.0000 0.0000
38 2.1509 2.1033 2.0352 0.0000 0.0000
39 4.8493 2.1033 3.9679 0.0000 0.0000
40 0.7374 6.3098 4.0425 0.0000 0.0000
----------------------------------------------------------------
NUMBER OF ELECTRONS: 192.00000

another problem is that one of my colleague calculates the Fe,C, H system with PAW-PBE POTCAR use the incar
SYSTEM = FeCH
ISTART = 0

ICHARG = 2

ENCUT = 400

ISPIN = 2

ISMEAR = 2

SIGMA = 0.2

LREAL = Auto

dynamic:

IBRION = 1

NSW = 400

POTIM = 0.5

get the right result. I am not sure wether is the problem with VASP input or bader.
iam not sure if i could do the charge with VASP 4.6.12 ?
i also want to know that why the Fe, H, C system goes well wellwith Bader?
could any one help me ?

thanks in advance!

This has been answered here:
http://theory.cm.utexas.edu/forum/viewt ... ?f=1&t=344