Search found 4 matches

by lkasillas77
Tue Sep 22, 2020 2:57 pm
Forum: Bader
Topic: bond critical points
Replies: 7
Views: 2534

Re: bond critical points

Great! Thanks!
by lkasillas77
Wed Sep 16, 2020 6:16 am
Forum: Bader
Topic: Voronoi partition
Replies: 2
Views: 1442

Re: Voronoi partition

Thanks! I've continued with the testing. Indeed is due to the grid. It seems a fine grid is needed to get converged volume values. When I used a coarse grid I got the two different kind of atoms with distinctively different volumes, and all of the atoms of the same kind with the same volume. Which l...
by lkasillas77
Tue Sep 15, 2020 11:28 am
Forum: Bader
Topic: bond critical points
Replies: 7
Views: 2534

bond critical points

Hi,
I recently discovered the critical point calculation option.
The charge density at the critical point, and to which atoms the bonding belongs to, would be great information to have.

Thanks, and all the best
by lkasillas77
Tue Sep 15, 2020 11:24 am
Forum: Bader
Topic: Voronoi partition
Replies: 2
Views: 1442

Voronoi partition

Hi!,
How is the voronoi tesselation performed?
I have a perfect (unrelaxed) bcc structure with 2 different kinds of atoms and I get different Voronoi volume values for them.

Thanks, and all the best