UT theoretical chemistry code forum

The interpolate script does exactly what it says: interpolates between two poscar files by the specified fraction. It is up to you to decide which configurations that you want to interpolate between. There is a dimmins.pl script to generate two positions near a saddle configuration along the lowest ...

It would be interesting to see a movie of this run. It is not converged, but it may be converging towards the end of the run. At iteration 11, the calculation appears to have taken a turn. This can happen if the dimer is started near a ridge, which turns out not to lead to a saddle. Anways, at itera...

POTIM is a time step variable, but it is used in different ways for the different optimizers and for molecular dynamics. Basically, in all cases, POTIM should be small enough to ensure stability, yet large enough for the methods to be efficient.

Did the job finish? Is there a problem with MPI deleting the child processes of the job? Is there any error messages in the OUTCARs? I do not think that there is enough information here to debug this.

This was cross-posted to the vasp forum (which is more appropriate) and adressed by the admins there.

I don't think that you can. The point of this flag is to write the core charges, which are well defined in the PAW (frozen core) approximation, but not in the USPP.

vaspout.eps is a graph which shows the convergence of each image in the neb. The plot is generated by gnuplot and written as an eps (postscript) file. Programs such as ghost view or adobe illustrator/distiller can be used to view these files on windows (there are probably other small and free viewer...

You might have more success asking the general vasp forum at http://cms.mpi.univie.ac.at/vasp-forum/ instead of this one, which is specific to transition state theory calculations. My guess, however, is that the difference in the calculations is due to high-order optimizations, the blas/lapack or ff...

It's most likely a memory limitation; this flag requires lots of memory. Try running the job in parallel so that it is distributed across machines with a greater total memory.

I would recommend using Lijun Xu's akmc.pl script for generating initial positions for dimer searches. It will also submit and check running jobs for you, abort bad jobs, minimize from saddles that you find, and step forward in time using KMC. Information about this script is at: http://theory.cm.ut...

We don't print the full (atom-by-atom) NEB force, although we could do this. You can calculate it from the information in the OUTCAR. To do this, you need the force (F), the tangent (T), and the distance to the next and previous images (Rprev,Rnext) and the NEB spring constant (k). Then you can eval...

The reference for the CI-NEB method is:

G. Henkelman, B.P. Uberuaga, and H. Jónsson, "A climbing image nudged elastic band method for finding saddle points and minimum energy paths", J. Chem. Phys. 113, 9901-9904 (2000).

Ah, I've seen this before. Try removing the apostrophe from line 170 in bgfs.F90. This is a comment line, but some compilers or preprocessors get confused because there is no closing '. We'll change this line in our next update.

This is a bit hard to debug without looking at the run, but here are a few things to try: Check the initial band, for example as a movie with VMD, and make sure there is no discontinuity at the last image. More likely, there are high forces due to the N2 bond breaking. Try being even more conservati...

I used a very old version of lf95 (5.6) to build the bader executable on windows. Is this on windows or linux? The lf95 windows makefile explicitly links in the library fj90f.lib to make a static binary. You should be able to comment this 'LINK = ... ' line and build a binary that links to the dynam...