Search found 117 matches
- Tue Apr 10, 2007 6:58 am
- Forum: VTSTTools
- Topic: script vef.pl can't show the force and energy of vasp 4.6.31
- Replies: 4
- Views: 10257
- Tue Apr 10, 2007 6:17 am
- Forum: VTSTTools
- Topic: script vef.pl can't show the force and energy of vasp 4.6.31
- Replies: 4
- Views: 10257
Have you compiled the VASP source code with our additional files from http://theory.cm.utexas.edu/vtsttools/downloads/ ? The script will only work properly if these files are a part of the source. I haven't tried 4.6.31, but that's my guess. But if you have, can you be a little bit more specific on ...
- Thu Mar 29, 2007 12:02 am
- Forum: VTSTTools
- Topic: Question about LANCZOS
- Replies: 2
- Views: 7759
Ok, I took a closer look at your structure and it makes sense to me know (I thin), it relies on the periodicity of the cell. I assume you have it minimized as well. Did you start with a reasonable MODECAR file or did you have VASP generate one randomly? It is always much better to start with a guess...
- Wed Mar 28, 2007 5:20 am
- Forum: VTSTTools
- Topic: Question about LANCZOS
- Replies: 2
- Views: 7759
The configuration in your POSCAR does not make much sense to me. It seems to contain 4 cluster of 6 C atoms, each separated by about 10 A. The single H atom is then about 2.5 A from the nearest C atom. I am not really surprised that you are having a hard time converging this structure. If I am mista...
- Mon Mar 05, 2007 8:26 pm
- Forum: VTSTTools
- Topic: how to deal with that NEB running is not convergent ?
- Replies: 11
- Views: 27561
Is this a hydrogen molecule that you removed from the surface? Then make sure that the two different H atoms do no cross in the NEB, i.e. they are in the same order in the two original POSCAR files. It is also easy to use the neb_movie.pl script to generate a movie (.xyz file) of the initial linear ...
- Fri Feb 23, 2007 12:33 am
- Forum: Bader
- Topic: Program stops after Edge refining
- Replies: 7
- Views: 17878
What kind of linux distribution and setup are you using? Perhaps you
can try to download the source code from http://theory.cm.utexas.edu/vtsttools/downloads/ and compile it?
can try to download the source code from http://theory.cm.utexas.edu/vtsttools/downloads/ and compile it?
- Thu Feb 22, 2007 9:35 am
- Forum: VTSTTools
- Topic: Recipe of dimer method
- Replies: 3
- Views: 10896
For a dimer run, you need two different folders, 01 and 02. In each one you have one of the dimer image, called POSCAR. If you place the same POSCAR in directories 01 and 02, VASP will generate a dimer configuration with a random orientation. You can also try the diminit.pl script which is probably ...
- Sat Dec 30, 2006 9:38 pm
- Forum: VTSTTools
- Topic: NEB calculation input
- Replies: 3
- Views: 9959
- Thu Dec 28, 2006 1:45 am
- Forum: VTSTTools
- Topic: NEB calculation input
- Replies: 3
- Views: 9959
- Sun Nov 12, 2006 5:19 pm
- Forum: VTSTTools
- Topic: question about dimer run
- Replies: 3
- Views: 10646
If you have a guess for the transition state then simply place that POSCAR in two different directories, named 01 and 02. Have the necessary KPOINTS, POTCAR and INCAR where the 01/ and 02/ lie, i.e. 01/, 02/, KPOINTS, POTCAR, and INCAR are all at the same specific location. Then format the INCAR fil...
- Fri Nov 03, 2006 5:45 pm
- Forum: VTSTTools
- Topic: how to confirm a TS after the NEB run has converged ?
- Replies: 4
- Views: 11090
- Fri Nov 03, 2006 3:40 pm
- Forum: VTSTTools
- Topic: how to confirm a TS after the NEB run has converged ?
- Replies: 4
- Views: 11090
How does the mep.eps figure generated by the nebresults.pl script look like? Is the seventh images sitting at the top of the MEP? If so then it should be a saddle point. Are you using the climbing image NEB? Also how did you calculate the normal modes for that image? Sometimes it can be quite tricky...
- Mon Oct 30, 2006 4:22 pm
- Forum: VTSTTools
- Topic: Questions about NEB converge and Script
- Replies: 7
- Views: 19553
It never hurts to recompile but this problem shouldn't be related to your VASP executables, unless they are so old that our scripts misinterpreted the output from out routines. But I seriously doubt that. Depending on the location (mine is /usr/local/vtstscripts) of your vtstscripts folder add tcsh ...
- Mon Oct 30, 2006 10:43 am
- Forum: VTSTTools
- Topic: CI-NEB run error
- Replies: 3
- Views: 10104
I recommend then to download and install the latest compilers and libraries (ifort, icc, idb and mkl) from Intel. They are all available for free (for Linux) at http://www.intel.com/cd/software/products/asmo-na/eng/219771.htm . Installation is simple and root access is not necessary. They older vers...
- Fri Oct 27, 2006 12:06 pm
- Forum: VTSTTools
- Topic: Questions about NEB converge and Script
- Replies: 7
- Views: 19553