Search found 2255 matches
- Thu Aug 02, 2007 5:17 pm
- Forum: VTSTTools
- Topic: what's wrong with my OSZICAR file?
- Replies: 1
- Views: 8310
- Wed Aug 01, 2007 10:43 pm
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 367933
- Mon Jul 23, 2007 2:41 pm
- Forum: VTSTTools
- Topic: Error while compiling with vasp code
- Replies: 2
- Views: 8896
It looks like there is a permissions error at the pre-processing stage, so that dimer.f90 was not created. Do you have write permission in that directory? Do you have read permission for dimer.F? Does perprocess have executable permissions? Based on your error message, it looks like this kind of pro...
- Tue Jul 17, 2007 3:54 pm
- Forum: VTSTTools
- Topic: The influence of VTST code on total energy
- Replies: 1
- Views: 6224
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: 367933
- Sat Jul 14, 2007 6:53 am
- Forum: VTSTTools
- Topic: Single point calculation
- Replies: 5
- Views: 17078
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: 17118
- Wed Jun 06, 2007 4:17 pm
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 367933
- Wed Jun 06, 2007 4:15 pm
- Forum: VTSTTools
- Topic: Single point calculation
- Replies: 5
- Views: 17078
- Wed Jun 06, 2007 4:27 am
- Forum: VTSTTools
- Topic: Dimer derived structure to single point calculation
- Replies: 1
- Views: 6495
- Sat Jun 02, 2007 4:35 pm
- Forum: Bader
- Topic: questions about using Bader for VASP calculated charge
- Replies: 1
- Views: 7325
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: 11527
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: 9378
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: 9378
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: 11527
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 ...