UT theoretical chemistry code forum

Wenjie fixed a bug in a part of the code which affects non-orthogonal cells. The code and binaries on the webpage have been updated. If you have downloaded these in the past few days and are analyzing non-orthogonal cells, you should update to the current version.

That's right, we're still debugging them. I'll post as soon as the code is updated.

The code and binary files have been significantly updated (to v0.20 10/8/06). The major differences are: - The default algorithm has been changed to fix a bias in the original algorithm. The current algorithm is a little slower, but more accurate. The Bader volumes have smoother shapes now that they...

Make sure you have the latest version from cvs. I don't see any changes from when I checked it in a few days ago, and I don't see the messages you get. I think these debugging messages are from a while ago. We are in the process of getting all the wrinkles worked out of the latest version. When we d...

Yes, it was put into the cvs code a couple of days ago. You can run

bader -p all_atom CHGCAR

to get the volumes around each atom.

I don't think that this problem could have anything to do with finding transition states. (and I have no idea what the problem is)

Try the vasp forum at:

http://cms.mpi.univie.ac.at/vasp-forum/forum.php

These questions are probably more appropriate for the general vasp forum because they are not specific to finding transition state. See: http://cms.mpi.univie.ac.at/vasp-forum/forum.php Anyways, your ediffg is very low. A strict force criteria is -0.001, and many people would use -0.01 or higher. If...

This problem has finally been solved, thanks to Ed Sanville. He pointed out that our original algorithm biased the Bader surfaces to be along the grid directions. This bias leads to the deviations in charges for different orientations of the ethylene molecule. A modification to our algorithm, which ...

I think that's right - we didn't get any extra charge for B. But that was for the ultrasoft potentials. I guess it's possible that it could help for the PAW potentials, but I wouldn't be too hopeful. The charges sum to the total number of electrons. To get the actual charge on the ions, you have to ...

1. You can run more than one image per processor by doubling the number of mpi jobs per processor. It is not a particularly good way to run, but if you want to, there is no reason that should not work. 2. For simple paths, you can often get away with the one climbing image. All of the low energy dif...

Unfortunately, these tools are written specifically for the VASP code. They work in conjunction with the transition state finding routines as implemented in VASP. Some of the scripts, however, require very simple input files. In these cases, the output files from other codes could be modified to work.

You have caught us in the middle of some major developments. As you found out, the code in cvs does not work yet. We are adding some new features to the NEB code, and some new optimizers which will work with the NEB/Dimer/Lanczos saddle point finding methods, and with regular vasp runs. Besides the ...

I'm not really sure how this is supposed to work, but I was able to reproduce this problem. I am able to download from cvs anonymously if I first login using: cvs -d :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs login with password anonymous then checkout the bader module using cvs -d :pserver...

The binaries on the web page do not properly deal with non-orthogonal cells. The results could be reasonble, but it is not formally correct. If you are willing to build from source, you can use the version in cvs. Instructions: http://theory.cm.utexas.edu/henkelman/code/ We are close to releasing th...

It's good to be very caution with this dipole data. This is a fairly untested part of the code. The calculated dipoles are in e-A, but they are not directly comparable to the dipole of the molecule (which vasp is reporting) without some extra calculation. These dipoles are only due to electron displ...