UT theoretical chemistry code forum

If you let the cell relax along the band, make sure that the changes in the cell are continuous. If you see the cell geometry change abruptly, it means that the cell degrees of freedom are participating in the reaction. In this case the barrier is not meaningful. We should have the neb working with ...

You can do a Bader analysis where you partition based upon the total charge density and integrate over the spin up-down portion of the charge density:

bader spin_density -ref total_density

It's a good suggestion; we're working on it.

Is akmc.pl in your path and sitting with the other vtstscripts? The problem may be that you downloaded that script separately.

Download the full set of vtstscripts and untar them into a directory which is in your path. Then you should be able to run any of them from any directory.

No; aKMC is only suited to systems where the important dynamics can be characterized by barriers which are significantly higher than kT. While in principle it could be used for a liquid, it would not be efficient.

Our scripts are unrelated to the IBRION=5 implementation of the dynamical matrix in vasp.

Information about using our (older) dynamical matrix code is here:
http://theory.cm.utexas.edu/vtsttools/dynmat/

The delocalization of additional electrons in semiconductors is something that I have seen as well. Given that GGA has a tendency to delocalize electronic states, this may be an artifact. But it is still very interesting, and makes many of the published calculations of charged clusters in semiconduc...

There needs to be a charge density maximum at the atomic centers for the Bader analysis to work properly. This is ensured when the total charge is written in vasp > 4.6.31. It will not always fail when used on the valance charge, particularly when some core electrons are treated as valance using the...

Well, it might be some little error in the makefile. Try just commenting the lines with our objects and see if it builds. I don't see any way that these errors can be related to our code. I recognize these missing functions as being part of the vasp library (rdatab, errf, and zge*). Check for spaces...

None of these objects are related to our code. Make sure that you can compile the regular vasp first. It looks like you need to (for a start) properly build the vasp library.

You are right, I'm up much too late. It seems to me that the method you are describing is a bit ill-posed. See, if you always find the lowest two modes and follow the second lowest one uphill, you need to say what you are going to do along the lowest mode. If you maximize along that modes as well, y...

Yes, if you maximize in that direction, minimize in all other directions, and allow the mode you are following to become the lowest mode.

Min-mode following methods follow the lowest mode up the potential and down all other modes. When the method converges, it is at a maximum along the lowest mode and a minimum in all other directions. This is the definition of a first order saddle point.

Yes, the dynmat code can be used to calculate vibrational spectra. This functionality has now been implemented in vasp with the IBRION=5 tag, so you do not have to rely on this code any more. The only advantages that I know of with our (older) implementation is that you can calculate the finite diff...

This is not a problem, it just means that the velocities of the configurations are not defined.