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
Search found 4 matches
- Fri Jan 04, 2013 6:17 pm
- Forum: Bader
- Topic: Bader volume in Al charged and neutral cluster
- Replies: 2
- Views: 13679
- Thu Jan 03, 2013 8:58 am
- Forum: Bader
- Topic: Bader volume in Al charged and neutral cluster
- Replies: 2
- Views: 13679
Bader volume in Al charged and neutral cluster
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...
- Wed Jul 06, 2005 7:24 am
- Forum: Bader
- Topic: questions about charge distribution
- Replies: 3
- Views: 15850
Thank you
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 19.593...
- Tue Jul 05, 2005 9:03 am
- Forum: Bader
- Topic: questions about charge distribution
- Replies: 3
- Views: 15850
questions about charge distribution
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 0.3...