Bader volume in Al charged and neutral cluster

[baki]

Dera College
Recently I performed a series of calculation on Al-wa-No3 cluster (I showed here the Al-6wa-3NO3 neutral and the Al-6wa-wa-No3 2+ charged species results)
I got the following results
neutral cmp al6wawano3
vasp/all/all V Vasp/val/all V
Al 0.4865 3.3544 AL 2.1002 1797.9355
H 0.3284 2.906 H 0.4803 176.1143
H 0.3764 414.5238 H 0.4279 461.5179
H 0.3347 33.5334 H 0.3575 1.9343
H 0.3615 230.3574 H 0.4729 2.8147
H 0.3754 308.439 H 0.4512 331.8621
H 0.3499 251.0722 H 0.4629 379.3267
H 0.3184 1.6828 H 0.4394 516.237
H 0.3168 1.7026 H 0.4647 212.1494
H 0.347 148.5658 H 0.4563 261.8907
H 0.3658 312.6047 H 0.4631 533.818
H 0.331 145.3178 H 0.4406 172.0977
H 0.3459 187.6608 H 0.4806 74.6501
N 4.1753 15.3974 H 0.4126 166.352
N 4.176 15.3445 H 0.3931 416.8194
N 4.1697 11.8665 N 4.2705 18.6553
O 7.3234 88.8747 O 7.0845 132.9863
O 7.2556 35.7136 O 7.043 29.9544
O 7.2439 154.0849 O 7.0703 119.2084
O 6.5925 351.8188 O 7.0538 136.1239
O 6.473 1217.9602 O 7.0093 115.7166
O 6.6241 391.7947 O 7.0735 80.0465
O 7.4162 25.395 O 7.0872 188.3276
O 7.2588 141.4245 O 5.9656 1162.4047
O 7.2775 124.9224 O 6.0116 360.6098
O 6.5218 462.883 O 6.0276 150.4466
O 6.5958 143.8785
O 6.6715 225.0468
O 6.4787 1057.2657
O 6.6125 384.4316
O 6.4961 1110.1762
You can see, that the Volume of Al is significantly different. Can you give me some explanation
Other problems:
I performed the calculation on the same system using AIMALL code on the Gaussian cube and fchk calcultaion
I get the following results
bly/6-311G** POP(NBO) blyp/all/cube bader/valence/cube bader/all/fchk vasp/val/all vasp/all/all
AL 1.8578 2.6040 2.9215 2.5705 2.5135 2.622
wa1 0.0491 -0.0069 -0.1171 -0.0590 -0.0282 -0.0369
wa2 0.1533 0.0676 -0.0801 -0.0309 0.0065 -0.005
wa3 0.1232 0.0805 -0.0577 0.0089 0.0447 0.0339
wa4 0.0176 0.0330 -0.1824 -0.0968 -0.0829 -0.0952
wa5 0.1270 0.1333 -0.0103 0.0358 0.0586 0.069
wa6 0.1437 0.0604 -0.0662 -0.0058 0.0108 -0.0032
no31 -0.8371 -1.1048 -0.8619 -0.8474 -0.8649 -0.9041
no32 -0.8758 -0.9294 -0.9140 -0.9290 -0.9651 -0.9048
no33 -0.7332 -0.5117 -0.7284 -0.7242 -0.757 -0.7505
165.4556 119.9779 166.0000 120 165.9112
Can you comment is
baki

[graeme]

All space is partitioned in to the Bader volumes. If you have a surface, some of the atoms on the surface can have very large volumes because they extend throughout the vacuum. This is not something to worry about.

[baki]

hej
Thank you for your answer. Meanwhile I try to do additional calculation change the cutoff density (-vac 0.003) . In this way I found that the volume is significantly decrease
best . It means that the volume is not a proper parameter.
baki