UT theoretical chemistry code forum

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

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.

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