Search found 2255 matches

by graeme
Thu Aug 02, 2007 5:17 pm
Forum: VTSTTools
Topic: what's wrong with my OSZICAR file?
Replies: 1
Views: 8219

See this post from the vasp admins: http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.3106
by graeme
Wed Aug 01, 2007 10:43 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 340113

V2.03b (08/01/07)
- Dan fixed a bug in which the CONTCAR was not properly written when IOPT was set for regular vasp runs.
by graeme
Mon Jul 23, 2007 2:41 pm
Forum: VTSTTools
Topic: Error while compiling with vasp code
Replies: 2
Views: 8803

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...
by graeme
Tue Jul 17, 2007 3:54 pm
Forum: VTSTTools
Topic: The influence of VTST code on total energy
Replies: 1
Views: 6152

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/...
by graeme
Sat Jul 14, 2007 6:55 am
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 340113

V2.03a (07/10/07)
- added a final line in the DIMCAR with the energy and force
by graeme
Sat Jul 14, 2007 6:53 am
Forum: VTSTTools
Topic: Single point calculation
Replies: 5
Views: 16766

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...
by graeme
Tue Jun 12, 2007 6:40 am
Forum: Bader
Topic: Bader with Gaussian cube reference
Replies: 7
Views: 16982

The reference file reading is only set up for chgcar file, but there is no good reason for this. With a small change, the code should be able to read cube or chgcar files. If this would help, we'll implement it.

A cube -> chgcar converter would also be nice.
by graeme
Wed Jun 06, 2007 4:17 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 340113

V2.03 (06/06/07) released.
- proper writing of the CENTCAR from the dimer method
- proper writing of the CONTCAR from the dimer and lanczos methods
by graeme
Wed Jun 06, 2007 4:15 pm
Forum: VTSTTools
Topic: Single point calculation
Replies: 5
Views: 16766

The center of the dimer is now being properly written to the CENTCAR. This has been fixed in v2.03.
by graeme
Wed Jun 06, 2007 4:27 am
Forum: VTSTTools
Topic: Dimer derived structure to single point calculation
Replies: 1
Views: 6368

by graeme
Sat Jun 02, 2007 4:35 pm
Forum: Bader
Topic: questions about using Bader for VASP calculated charge
Replies: 1
Views: 7264

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...
by graeme
Wed May 30, 2007 3:36 pm
Forum: VTSTTools
Topic: Problem in convergence
Replies: 4
Views: 11375

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...
by graeme
Wed May 30, 2007 2:34 pm
Forum: VTSTTools
Topic: Start state and end state
Replies: 3
Views: 9195

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...
by graeme
Mon May 28, 2007 3:50 pm
Forum: VTSTTools
Topic: Start state and end state
Replies: 3
Views: 9195

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...
by graeme
Mon May 28, 2007 3:46 pm
Forum: VTSTTools
Topic: Problem in convergence
Replies: 4
Views: 11375

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 ...