Hi,
just to upgrade, I have noticed that the volumes are negative whenever I consider an infinite system. But if I have, for example, a finite structure in a box, then the results are fine.
Perhaps someone could give me some hints about why this happens in infinite systems?
Thanks
Andrea
Search found 3 matches
- Mon Feb 20, 2012 12:09 pm
- Forum: Bader
- Topic: negative volumes
- Replies: 3
- Views: 19895
- Thu Feb 09, 2012 11:05 am
- Forum: Bader
- Topic: negative volumes
- Replies: 3
- Views: 19895
Re: negative volumes
Thank you very much.
I uploaded the cub file plus the files produced by bader, in a tgz file.
cheers
Andrea
I uploaded the cub file plus the files produced by bader, in a tgz file.
cheers
Andrea
- Wed Feb 08, 2012 7:07 pm
- Forum: Bader
- Topic: negative volumes
- Replies: 3
- Views: 19895
negative volumes
Dear users,
I am a new user of the Bader code. I have produced with Quantum-Espresso a .cub file containing the density of charge of a slab containing a molecular adlayer adsorbed on
three layers of metallic surface. Vacuum is present in the unit cell.
I am very interested in calculating the ...
I am a new user of the Bader code. I have produced with Quantum-Espresso a .cub file containing the density of charge of a slab containing a molecular adlayer adsorbed on
three layers of metallic surface. Vacuum is present in the unit cell.
I am very interested in calculating the ...