Search found 2265 matches
- Wed May 31, 2006 3:03 am
- Forum: VTSTTools
- Topic: converge slowly
- Replies: 11
- Views: 30218
I think it's fine to do a few steps using a small time step, but I recommend turning on the climbing image right afterwards. I don't think it makes sense to converge the neb without climbing image and then turn it on. Also, if you are willing to try a new method, we would be very interested to see i...
- Tue May 30, 2006 10:37 pm
- Forum: Bader
- Topic: Nonorthogonal unit cells
- Replies: 1
- Views: 13052
Non-orthogonal cells should be properly treated in the version of the code which is in cvs. cvs -d :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs login cvs checkout bader use the password 'anonymous' when prompted. We're in the process of making significant changes to the code, but the original...
- Wed May 24, 2006 5:33 pm
- Forum: VTSTTools
- Topic: Introduction of environment variables
- Replies: 2
- Views: 11137
- Sun May 21, 2006 6:23 am
- Forum: VTSTTools
- Topic: negative activation energy etc.
- Replies: 1
- Views: 10763
1) I can't see a situation that would result in a saddle point with an energy less than the initial minimum. By definition, the initial state should be reached by minimizing from the saddle point. That said, within the general transition state theory, you can choose a valid transition state (an N-1 ...
- Thu May 18, 2006 12:34 am
- Forum: VTSTTools
- Topic: Several maxima and minima with CI-NEB
- Replies: 4
- Views: 16266
It's actually the highest energy image which is moved up in energy to the saddle point. This would typically be the image which is closest to the extrema of highest energy, but the two definitions are not the same. (I think they are the same only for a harmonic potential at the saddle). I have never...
- Wed May 17, 2006 6:46 pm
- Forum: VTSTTools
- Topic: Several maxima and minima with CI-NEB
- Replies: 4
- Views: 16266
The climbing image is only used for the highest energy image along the path. In principle, the algorithm could be applied to any local maximum (and/or minimum) along the path, but we have done this with the implementation in vasp. Usually when an intermediate minimum is found, it's easier to minimiz...
- Sat May 06, 2006 12:48 am
- Forum: VTSTTools
- Topic: why does it always let me LOG IN when submitting?
- Replies: 3
- Views: 12053
- Fri Apr 28, 2006 9:41 pm
- Forum: Bader
- Topic: bader value of H
- Replies: 6
- Views: 20811
Your results look just fine to me. The H atom is next to Mg atoms, so it makes sense for the H to accept an extra electron from the Mg. You can certainly try to correlate charge transfer with binding energy. It's not clear to me if the asymmetric charges are a problem. Your without H is a much small...
- Wed Apr 26, 2006 8:43 pm
- Forum: Bader
- Topic: bader value of H
- Replies: 6
- Views: 20811
- Mon Apr 24, 2006 7:56 pm
- Forum: Bader
- Topic: bader value of H
- Replies: 6
- Views: 20811
- Tue Apr 18, 2006 9:30 pm
- Forum: Bader
- Topic: zero BADER value
- Replies: 2
- Views: 13643
- Wed Mar 29, 2006 8:45 pm
- Forum: Bader
- Topic: non rectangular prism unit cells
- Replies: 3
- Views: 15305
I'll get this out within two weeks. We are making other changes as well which will not be finished, but I'll get a beta version in cvs with proper support for non-orthogonal vectors. It's motivating to know that someone is actually waiting for it to be done. In many cases you can make an orthogonal ...
- Fri Mar 03, 2006 5:46 pm
- Forum: Bader
- Topic: increasing precision of calculation
- Replies: 4
- Views: 16760
- Fri Mar 03, 2006 1:57 am
- Forum: Bader
- Topic: increasing precision of calculation
- Replies: 4
- Views: 16760
- Thu Mar 02, 2006 5:41 am
- Forum: VTSTTools
- Topic: Some questions about NEB and CI-NEB
- Replies: 8
- Views: 32017
The number of images needed is dependent upon the length and curvature of the path. For C diffusion in bulk Ni, the path should be fairly straight, if you diffusion path goes between neighboring sites. I would definitely recommend starting with less expensive parameters. If you use the soft C_s paw ...