Search found 3 matches

by afloris
Mon Feb 20, 2012 12:09 pm
Forum: Bader
Topic: negative volumes
Replies: 3
Views: 18756

Re: negative volumes

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
by afloris
Thu Feb 09, 2012 11:05 am
Forum: Bader
Topic: negative volumes
Replies: 3
Views: 18756

Re: negative volumes

Thank you very much.
I uploaded the cub file plus the files produced by bader, in a tgz file.
cheers
Andrea
by afloris
Wed Feb 08, 2012 7:07 pm
Forum: Bader
Topic: negative volumes
Replies: 3
Views: 18756

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 total c...