UT theoretical chemistry code forum

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

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 ...

Dear Graeme
I try to do your suggestion, and now the charge distribution is much better.
Voronoi bader
1 3.7419 3.8518 6.6390 6.3370 7.7101 64.2506 1.0584
2 2.1996 5.1075 7.0927 1.4282 0.9607 8.0062 0.3530
3 3.9413 5.8534 6.9825 1.4278 0.9780 8.1500 0.3352
4 3.2904 4.9473 6.9067 2.8070 2.3512 ...

Dear developer team
Recently I performed some charge distribution calculation on formaldehyde in 12 A box.
I got the following results.
voronoi bader
O 3.7419 3.8518 6.6390 6.3367 7.7085 64.2371 1.0012
H 2.1996 5.1075 7.0927 1.4285 0.9554 7.9616 0.3461
H 3.9413 5.8534 6.9825 1.4279 1.0053 8.3777 ...