Bader charge on each atom is different
Posted: Fri Mar 22, 2013 2:18 pm
Dear sir and Bader users
Iam using the VASP4.6.34 and Bader (Version 0.28a 07/12/12) and I followed the following instructions to calculate the bader charge on each atom
1. LAECHG = .TRUE.
2. chgsum.pl AECCAR0 AECCAR2
3. bader CHGCAR -ref CHGCAR_sum
at the end, the valence electrons are exactly converged,but my problem is....the atoms with same neighbours does not contains the same charge.So I increased the FFT grid from 108x108x196 to 216x216x392 still results the same problem.I also tried 324x324x588,but in this case the VASP generates very large CHGCAR AECCAR*(2GB) files and i cannot intigrate them on windows version. plz help me to solve this case.Here the atoms 1-16,17-32,33-40, are Carbons with the respective same environment and 41-48 are Nitrogens. The problem is with 17-32 and 33-40 atoms.Thanks in Advance.
108x108x196
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 1.0534 7.8306 8.8139 3.4730 0.3526 19.7617
2 9.2927 2.5155 8.8139 3.4728 0.3526 15.8970
3 7.6886 6.2264 8.8139 3.4729 0.3526 19.2654
4 2.6575 4.1197 8.8139 3.4728 0.3526 17.3438
5 4.1197 2.6575 11.1861 3.4728 0.3526 17.3756
6 6.2264 7.6886 11.1861 3.4729 0.3526 16.6742
7 7.8306 1.0534 11.1861 3.4730 0.3526 19.3871
8 2.5155 9.2927 11.1861 3.4728 0.3526 16.2716
9 4.1197 7.6886 11.1861 3.4730 0.3526 18.0920
10 6.2264 2.6575 11.1861 3.4728 0.3526 18.9554
11 7.8306 9.2927 11.1861 3.4730 0.3526 19.5154
12 2.5155 1.0534 11.1861 3.4728 0.3526 16.2397
13 1.0534 2.5155 8.8139 3.4728 0.3526 16.0244
14 9.2927 7.8306 8.8139 3.4730 0.3526 19.7289
15 7.6886 4.1197 8.8139 3.4730 0.3526 18.2849
16 2.6575 6.2264 8.8139 3.4729 0.3526 16.2032
17 0.6867 6.8710 7.7460 3.7924 0.5508 94.3416
18 9.6594 3.4751 7.7460 4.2218 0.5508 89.1706
19 8.6482 5.8598 7.7460 3.7923 0.5508 94.3023
20 1.6979 4.4863 7.7460 4.2224 0.5508 90.5621
21 4.4863 1.6979 12.2540 4.2218 0.5508 94.6263
22 5.8598 8.6482 12.2540 3.7922 0.5508 91.6334
23 6.8710 0.6867 12.2540 3.9596 0.5508 84.7497
24 3.4751 9.6594 12.2540 4.0544 0.5508 80.3971
25 4.4863 8.6482 12.2540 4.2219 0.5508 100.7965
26 5.8598 1.6979 12.2540 3.7922 0.5508 97.2371
27 6.8710 9.6594 12.2540 4.2223 0.5508 91.6437
28 3.4751 0.6867 12.2540 3.7924 0.5508 99.2898
29 0.6867 3.4751 7.7460 3.7922 0.5508 90.3215
30 9.6594 6.8710 7.7460 4.2216 0.5508 90.1838
31 8.6482 4.4863 7.7460 4.0545 0.5508 99.3562
32 1.6979 5.8598 7.7460 3.9595 0.5508 90.8262
33 2.3202 7.4932 9.4086 4.1330 0.5742 24.0965
34 8.0259 2.8529 9.4086 4.1330 0.5742 23.3501
35 8.0259 7.4932 9.4086 4.1330 0.5742 23.7799
36 2.3202 2.8529 9.4086 4.1330 0.5742 23.6236
37 2.8529 2.3202 10.5914 3.8375 0.4563 22.9240
38 7.4932 8.0259 10.5914 3.8375 0.4563 22.4071
39 7.4932 2.3202 10.5914 3.8375 0.4563 22.3041
40 2.8529 8.0259 10.5914 3.8375 0.4563 22.7077
41 3.2698 5.1730 9.4004 6.0553 0.6933 23.7940
42 7.0763 5.1730 9.4004 6.0547 0.6933 24.2079
43 0.0000 8.4429 9.4004 6.0547 0.6933 23.7828
44 0.0000 1.9032 9.4004 6.0547 0.6933 23.8034
45 1.9032 0.0000 10.5996 6.0547 0.6933 24.2098
46 8.4429 0.0000 10.5996 6.0553 0.6933 23.7931
47 5.1730 3.2698 10.5996 6.0547 0.6933 23.7874
48 5.1730 7.0763 10.5996 6.0547 0.6933 23.8062
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 200.0000
216x216x392 GRID
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 1.0534 7.8306 8.8139 3.4453 0.4239 19.8388
2 9.2927 2.5155 8.8139 3.4450 0.4239 16.1942
3 7.6886 6.2264 8.8139 3.4451 0.4239 17.3358
4 2.6575 4.1197 8.8139 3.4450 0.4239 17.6351
5 4.1197 2.6575 11.1861 3.4451 0.4239 18.0340
6 6.2264 7.6886 11.1861 3.4451 0.4239 17.2344
7 7.8306 1.0534 11.1861 3.4453 0.4239 19.7334
8 2.5155 9.2927 11.1861 3.4450 0.4239 16.2990
9 4.1197 7.6886 11.1861 3.4451 0.4239 17.9882
10 6.2264 2.6575 11.1861 3.4451 0.4239 18.8221
11 7.8306 9.2927 11.1861 3.4453 0.4239 19.7742
12 2.5155 1.0534 11.1861 3.4450 0.4239 16.3063
13 1.0534 2.5155 8.8139 3.4450 0.4239 16.2342
14 9.2927 7.8306 8.8139 3.4453 0.4239 19.8458
15 7.6886 4.1197 8.8139 3.4452 0.4239 18.4213
16 2.6575 6.2264 8.8139 3.4451 0.4239 18.6858
17 0.6867 6.8710 7.7460 3.9084 0.6392 94.7804
18 9.6594 3.4751 7.7460 4.1237 0.6464 91.9656
19 8.6482 5.8598 7.7460 3.9086 0.6392 97.2775
20 1.6979 4.4863 7.7460 4.1237 0.6464 91.7150
21 4.4863 1.6979 12.2540 4.1236 0.6464 101.0765
22 5.8598 8.6482 12.2540 3.9085 0.6392 95.2288
23 6.8710 0.6867 12.2540 3.9920 0.6392 87.4782
24 3.4751 9.6594 12.2540 4.0401 0.6464 84.3714
25 4.4863 8.6482 12.2540 4.1236 0.6464 95.0588
26 5.8598 1.6979 12.2540 3.9085 0.6392 88.8353
27 6.8710 9.6594 12.2540 4.1238 0.6464 91.4392
28 3.4751 0.6867 12.2540 3.9083 0.6392 94.5332
29 0.6867 3.4751 7.7460 3.9082 0.6392 84.8621
30 9.6594 6.8710 7.7460 4.1236 0.6464 90.1014
31 8.6482 4.4863 7.7460 4.0399 0.6464 92.5949
32 1.6979 5.8598 7.7460 3.9921 0.6392 93.5268
33 2.3202 7.4932 9.4086 4.0713 0.6512 24.0096
34 8.0259 2.8529 9.4086 4.0713 0.6512 23.6900
35 8.0259 7.4932 9.4086 4.0713 0.6512 23.9046
36 2.3202 2.8529 9.4086 4.0713 0.6512 24.0035
37 2.8529 2.3202 10.5914 3.9420 0.5779 23.6414
38 7.4932 8.0259 10.5914 3.9420 0.5779 23.2496
39 7.4932 2.3202 10.5914 3.9420 0.5779 23.4330
40 2.8529 8.0259 10.5914 3.9420 0.5779 23.5078
41 3.2698 5.1730 9.4004 6.0711 0.7768 23.5360
42 7.0763 5.1730 9.4004 6.0710 0.7768 23.6168
43 0.0000 8.4429 9.4004 6.0710 0.7768 23.4586
44 0.0000 1.9032 9.4004 6.0710 0.7768 23.4729
45 1.9032 0.0000 10.5996 6.0710 0.7768 23.6161
46 8.4429 0.0000 10.5996 6.0711 0.7768 23.4628
47 5.1730 3.2698 10.5996 6.0710 0.7768 23.4589
48 5.1730 7.0763 10.5996 6.0710 0.7768 23.5462
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 200.0000
Iam using the VASP4.6.34 and Bader (Version 0.28a 07/12/12) and I followed the following instructions to calculate the bader charge on each atom
1. LAECHG = .TRUE.
2. chgsum.pl AECCAR0 AECCAR2
3. bader CHGCAR -ref CHGCAR_sum
at the end, the valence electrons are exactly converged,but my problem is....the atoms with same neighbours does not contains the same charge.So I increased the FFT grid from 108x108x196 to 216x216x392 still results the same problem.I also tried 324x324x588,but in this case the VASP generates very large CHGCAR AECCAR*(2GB) files and i cannot intigrate them on windows version. plz help me to solve this case.Here the atoms 1-16,17-32,33-40, are Carbons with the respective same environment and 41-48 are Nitrogens. The problem is with 17-32 and 33-40 atoms.Thanks in Advance.
108x108x196
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 1.0534 7.8306 8.8139 3.4730 0.3526 19.7617
2 9.2927 2.5155 8.8139 3.4728 0.3526 15.8970
3 7.6886 6.2264 8.8139 3.4729 0.3526 19.2654
4 2.6575 4.1197 8.8139 3.4728 0.3526 17.3438
5 4.1197 2.6575 11.1861 3.4728 0.3526 17.3756
6 6.2264 7.6886 11.1861 3.4729 0.3526 16.6742
7 7.8306 1.0534 11.1861 3.4730 0.3526 19.3871
8 2.5155 9.2927 11.1861 3.4728 0.3526 16.2716
9 4.1197 7.6886 11.1861 3.4730 0.3526 18.0920
10 6.2264 2.6575 11.1861 3.4728 0.3526 18.9554
11 7.8306 9.2927 11.1861 3.4730 0.3526 19.5154
12 2.5155 1.0534 11.1861 3.4728 0.3526 16.2397
13 1.0534 2.5155 8.8139 3.4728 0.3526 16.0244
14 9.2927 7.8306 8.8139 3.4730 0.3526 19.7289
15 7.6886 4.1197 8.8139 3.4730 0.3526 18.2849
16 2.6575 6.2264 8.8139 3.4729 0.3526 16.2032
17 0.6867 6.8710 7.7460 3.7924 0.5508 94.3416
18 9.6594 3.4751 7.7460 4.2218 0.5508 89.1706
19 8.6482 5.8598 7.7460 3.7923 0.5508 94.3023
20 1.6979 4.4863 7.7460 4.2224 0.5508 90.5621
21 4.4863 1.6979 12.2540 4.2218 0.5508 94.6263
22 5.8598 8.6482 12.2540 3.7922 0.5508 91.6334
23 6.8710 0.6867 12.2540 3.9596 0.5508 84.7497
24 3.4751 9.6594 12.2540 4.0544 0.5508 80.3971
25 4.4863 8.6482 12.2540 4.2219 0.5508 100.7965
26 5.8598 1.6979 12.2540 3.7922 0.5508 97.2371
27 6.8710 9.6594 12.2540 4.2223 0.5508 91.6437
28 3.4751 0.6867 12.2540 3.7924 0.5508 99.2898
29 0.6867 3.4751 7.7460 3.7922 0.5508 90.3215
30 9.6594 6.8710 7.7460 4.2216 0.5508 90.1838
31 8.6482 4.4863 7.7460 4.0545 0.5508 99.3562
32 1.6979 5.8598 7.7460 3.9595 0.5508 90.8262
33 2.3202 7.4932 9.4086 4.1330 0.5742 24.0965
34 8.0259 2.8529 9.4086 4.1330 0.5742 23.3501
35 8.0259 7.4932 9.4086 4.1330 0.5742 23.7799
36 2.3202 2.8529 9.4086 4.1330 0.5742 23.6236
37 2.8529 2.3202 10.5914 3.8375 0.4563 22.9240
38 7.4932 8.0259 10.5914 3.8375 0.4563 22.4071
39 7.4932 2.3202 10.5914 3.8375 0.4563 22.3041
40 2.8529 8.0259 10.5914 3.8375 0.4563 22.7077
41 3.2698 5.1730 9.4004 6.0553 0.6933 23.7940
42 7.0763 5.1730 9.4004 6.0547 0.6933 24.2079
43 0.0000 8.4429 9.4004 6.0547 0.6933 23.7828
44 0.0000 1.9032 9.4004 6.0547 0.6933 23.8034
45 1.9032 0.0000 10.5996 6.0547 0.6933 24.2098
46 8.4429 0.0000 10.5996 6.0553 0.6933 23.7931
47 5.1730 3.2698 10.5996 6.0547 0.6933 23.7874
48 5.1730 7.0763 10.5996 6.0547 0.6933 23.8062
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 200.0000
216x216x392 GRID
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 1.0534 7.8306 8.8139 3.4453 0.4239 19.8388
2 9.2927 2.5155 8.8139 3.4450 0.4239 16.1942
3 7.6886 6.2264 8.8139 3.4451 0.4239 17.3358
4 2.6575 4.1197 8.8139 3.4450 0.4239 17.6351
5 4.1197 2.6575 11.1861 3.4451 0.4239 18.0340
6 6.2264 7.6886 11.1861 3.4451 0.4239 17.2344
7 7.8306 1.0534 11.1861 3.4453 0.4239 19.7334
8 2.5155 9.2927 11.1861 3.4450 0.4239 16.2990
9 4.1197 7.6886 11.1861 3.4451 0.4239 17.9882
10 6.2264 2.6575 11.1861 3.4451 0.4239 18.8221
11 7.8306 9.2927 11.1861 3.4453 0.4239 19.7742
12 2.5155 1.0534 11.1861 3.4450 0.4239 16.3063
13 1.0534 2.5155 8.8139 3.4450 0.4239 16.2342
14 9.2927 7.8306 8.8139 3.4453 0.4239 19.8458
15 7.6886 4.1197 8.8139 3.4452 0.4239 18.4213
16 2.6575 6.2264 8.8139 3.4451 0.4239 18.6858
17 0.6867 6.8710 7.7460 3.9084 0.6392 94.7804
18 9.6594 3.4751 7.7460 4.1237 0.6464 91.9656
19 8.6482 5.8598 7.7460 3.9086 0.6392 97.2775
20 1.6979 4.4863 7.7460 4.1237 0.6464 91.7150
21 4.4863 1.6979 12.2540 4.1236 0.6464 101.0765
22 5.8598 8.6482 12.2540 3.9085 0.6392 95.2288
23 6.8710 0.6867 12.2540 3.9920 0.6392 87.4782
24 3.4751 9.6594 12.2540 4.0401 0.6464 84.3714
25 4.4863 8.6482 12.2540 4.1236 0.6464 95.0588
26 5.8598 1.6979 12.2540 3.9085 0.6392 88.8353
27 6.8710 9.6594 12.2540 4.1238 0.6464 91.4392
28 3.4751 0.6867 12.2540 3.9083 0.6392 94.5332
29 0.6867 3.4751 7.7460 3.9082 0.6392 84.8621
30 9.6594 6.8710 7.7460 4.1236 0.6464 90.1014
31 8.6482 4.4863 7.7460 4.0399 0.6464 92.5949
32 1.6979 5.8598 7.7460 3.9921 0.6392 93.5268
33 2.3202 7.4932 9.4086 4.0713 0.6512 24.0096
34 8.0259 2.8529 9.4086 4.0713 0.6512 23.6900
35 8.0259 7.4932 9.4086 4.0713 0.6512 23.9046
36 2.3202 2.8529 9.4086 4.0713 0.6512 24.0035
37 2.8529 2.3202 10.5914 3.9420 0.5779 23.6414
38 7.4932 8.0259 10.5914 3.9420 0.5779 23.2496
39 7.4932 2.3202 10.5914 3.9420 0.5779 23.4330
40 2.8529 8.0259 10.5914 3.9420 0.5779 23.5078
41 3.2698 5.1730 9.4004 6.0711 0.7768 23.5360
42 7.0763 5.1730 9.4004 6.0710 0.7768 23.6168
43 0.0000 8.4429 9.4004 6.0710 0.7768 23.4586
44 0.0000 1.9032 9.4004 6.0710 0.7768 23.4729
45 1.9032 0.0000 10.5996 6.0710 0.7768 23.6161
46 8.4429 0.0000 10.5996 6.0711 0.7768 23.4628
47 5.1730 3.2698 10.5996 6.0710 0.7768 23.4589
48 5.1730 7.0763 10.5996 6.0710 0.7768 23.5462
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 200.0000