UT theoretical chemistry code forum

Ok, can you find 'FORCES: max atom, RMS' in your OUTCAR?

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 ...

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...

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...

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 ...

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?

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 ...

Are the ICHAIN and IMAGES tags correctly set in the INCAR? The default for
ICHAIN is 0 which specifies NEB so technically it doesn't need to be set but it doesn't hurt either. IMAGES should be set to the number of movable images, not include the fixed endpoints.

Yes, they should be in different directories. The first one should be placed in directory 00 and the last one in XX where XX is the number of images. The simplest thing to do is to use the "nebmake.pl" script from the vtstscripts package (http://theory.cm.utexas.edu/vtsttools/scripts/). Ju...

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...

Also note, if using our scripts, that the sign of frequency (or omega^2) is determined by the 0/1 tag. 0 means positive and 1 is negative.

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...

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 ...

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...

Ok, it all seems to be working fine to me. I include here the order which I execute the commands to pack and clean the results and prepare for a new one. Note that repeated usage of "pwd" and "which" is not necessary, I only include them here to show where I am and the location o...