Search found 2252 matches
- Tue Jul 17, 2007 3:54 pm
- Forum: VTSTTools
- Topic: The influence of VTST code on total energy
- Replies: 1
- Views: 6146
The VTST code should have no effect on normal vasp runs. The default values of ICHAIN=0 (don't use neb/dimer/lanczos/dynmat) and IOPT=0 (don't use our optimizers) turn off the vtstcode. The only change you should see in the OUTCAR of a normal vasp run, are the printed lines: VTST: version 2.03a (07/...
- Sat Jul 14, 2007 6:55 am
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 339938
- Sat Jul 14, 2007 6:53 am
- Forum: VTSTTools
- Topic: Single point calculation
- Replies: 5
- Views: 16756
I've tested v2.03 more carefully, and I don't see this error. It would be very helpful to have a (modest) calculation which demonstrates that this error is still present. I've updated the vtstcode to 2.03a in which an additional line is printed in the DIMCAR. This does not change the OUTCAR or the f...
- Tue Jun 12, 2007 6:40 am
- Forum: Bader
- Topic: Bader with Gaussian cube reference
- Replies: 7
- Views: 16966
- Wed Jun 06, 2007 4:17 pm
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 339938
- Wed Jun 06, 2007 4:15 pm
- Forum: VTSTTools
- Topic: Single point calculation
- Replies: 5
- Views: 16756
- Wed Jun 06, 2007 4:27 am
- Forum: VTSTTools
- Topic: Dimer derived structure to single point calculation
- Replies: 1
- Views: 6363
- Sat Jun 02, 2007 4:35 pm
- Forum: Bader
- Topic: questions about using Bader for VASP calculated charge
- Replies: 1
- Views: 7254
You can only get core charges with the PAW potentials. Using the total charge density is important for accurate charges. Yes, you can analyze the spin density in the same way as the charge density. It could make sense to use the total charge density to find the Bader volumes, and then add up the spi...
- Wed May 30, 2007 3:36 pm
- Forum: VTSTTools
- Topic: Problem in convergence
- Replies: 4
- Views: 11363
These calculations look reasonable to me. I don't see any craziness in the surface atoms. The forces are fairly low, 0.04 eV/Ang at the saddle. Since the band is reasonable, and fairly well converged, you could get faster convergence using vasp's quasi-Newton (POTIM=1), or our second order, force-ba...
- Wed May 30, 2007 2:34 pm
- Forum: VTSTTools
- Topic: Start state and end state
- Replies: 3
- Views: 9186
No. There are two problems with doing that. First, the intermediate image will not be relaxed, and second, your fixed endpoints must be on the minimum energy path (MEP). If the initial and final points are minimized, they are on the MEP, and then all images between them need to be relaxed collective...
- Mon May 28, 2007 3:50 pm
- Forum: VTSTTools
- Topic: Start state and end state
- Replies: 3
- Views: 9186
If you have an intermediate structure, you can generate one band between the initial and intermediate states and a second between the intermediate and final states. Then, by renumbering the directories, you will have a single initial band from initial to final through the intermediate. Remember to u...
- Mon May 28, 2007 3:46 pm
- Forum: VTSTTools
- Topic: Problem in convergence
- Replies: 4
- Views: 11363
This sounds like a more basic problem than any fictitious forces. Have you visualized a movie of your initial band, and the one with forces of 0.5 eV/Ang? You could use the neb_movie.pl script to generate an xyz movie, and see if there are problems with the geometry. There is not enough information ...
- Tue May 22, 2007 1:46 am
- Forum: VTSTTools
- Topic: variational NEB
- Replies: 1
- Views: 6523
I you are talking about the variable spring modification to the NEB, we have recently removed that option. You can still do this in an old version, but not in the current one. The intention of this method was to increase the resolution near the saddle point, but with the climbing image, the variable...
- Mon May 21, 2007 2:38 pm
- Forum: VTSTTools
- Topic: Problem in claculating MEP
- Replies: 7
- Views: 23294
The 1eV/Ang is a rough rule of thumb for switching to a more aggressive optimizer or a larger time step. You could run a little longer with POTIM=0.01. The different forces are just different ways of measuring the magnitude of the force vector. Vasp compares the 'max atom' or the maximum magnitude o...
- Mon May 21, 2007 5:23 am
- Forum: VTSTTools
- Topic: Problem in claculating MEP
- Replies: 7
- Views: 23294
You only need to use the push apart script if any atoms get close together (<1 Ang) in the initial band. A force of 10-20 eV/Ang is large, but not nessecarily problematic for an initial band. If this is the highest force along the band, you can probably relax the band. Start with roughly 20 iteratio...