UT theoretical chemistry code forum

Here's a couple comments: First, keep the scripts together. Just have the vtstscripts directory in your path. They sometimes call each other and look specifically in the directory from where they were called. Second, the con2xyz.pl is not actually for the contcar format. For converting a CONTCAR (sa...

The angle is in degrees, so this is not particularly high near convergence. You could certainly converge the entire calculation somewhat more. 0.01-0.05 would be a safer force criterion. If you did this, I expect the rotation of the dimer would also lower. But what you have is also just fine; I don'...

This looks like an advertisement for the climbing image! In the regular neb calculation, the barrier is between images 2 and 3. The high force along the band (column 4) shows that neither image is particularly close to the saddle. An interpolation would give a barrier which overestimates the true ba...

jmol is one option

Can you run the same input as a single point energy calculation? My guess is that this is not dimer related, but I also don't have any guesses about what might be wrong. Perhaps make sure that any WAVECAR or CHGCAR have been deleted.

I don't know about the charges listed in the output; these are not related to the Bader charges. For the values of NGXF,Y,Z, you should start with something near the default and then systematically increase the grid density and check for convergence of the Bader charges. Typically, using a grid whic...

It would be good to check the magnitude of the forces in your initial band. If they are >10 eV/Ang, and aggressive optimizer can move the atoms into unphysical regions of configuration space. Also, the conjugate gradient optimizer that you choose (IBRION=2) that is built into vasp can not be used wi...

Check to see if the run completed. If it did not finish, there will be many rows in the Hessian matrix with no force (zeros).

We probably have signatures disabled on the forum.

When you make your initial band, you can choose to freeze or relax any of the ion. Make sure that any frozen ions are in the same position for each image in the band.

Sure, you can use the NEB with open-shell calculations.

It should be fine.

I think you are right that a relaxed cell NEB will give you a lower bound to the barrier and any frozen box calculation will give you an upper bound. Perhaps using a linearly interpolated box would be as good as using either endpoint, because then you at least have the correct energies of the endpoi...

See if you can build and run a NEB calculation using the standard version of vasp. When you get that working, there should not be any problems using our additional code. There is just not enough information in your error message to track down the error. If it turns out that you can run the regular v...

Check the size of the charge density grid at the top of each CHGCAR file. VASP may choose a different value for your charged and neutral system (or if you ran one with a different number of processors). To force them to be the same, set NGXF,NGYF, and NGZF in your INCAR file.

Hi Chan-Woo, 1) Our documentation can be a little confusing. The standard way of running the dynmat code is to specify NSW=(3N+1) in the INCAR file for a single job to calculate the frequencies. The forces will be in the OUTCAR file and can be read with our scripts for calculating frequencies. It is...

It sounds like an MPI problem related to the connection to idle images. I have never seen this problem and don't know how to fix it. Typical calculations spend more time optimizing points near the saddle which are further from equilibrium, so spending different amounts of time on each image is very ...