UT theoretical chemistry code forum

Yes, all of the optimizers can be used for minima and transition states.

There is a new script in the vtstscripts to do this; thanks to Andri.

Yes, I saw your post on the vasp forum. The one thing that I would add is that you can use the climbing image to find a true saddle point along the pathway. If the climbing image converges, you will have the barrier, even it it's low. You can also minimize from each side of the saddle to make sure t...

We do not have a script to do this. In fact, we do a very silly thing each time we want to analyze a spin density file -- delete the first data set (spin up + spin down) in the file, to leave the (spin up - spin down) part. If you ask my student, Wenjie, very nicely, she might write one for you.

The split_dos script in included in the vtstscripts. It is just called split_dos.

CHGCAR_spin is the spin_up - spin_down. CHGCAR_total is the spin_up + spin_down, although you should include core charges in this file; see: http://http://theory.cm.utexas.edu/henk ... ode/bader/

I don't think that using a value of RWIGS set to the minimum distance between the Bader surfaces at the atoms makes physical sense. The problem with the RWIGS based analysis in vasp is that the volumes around each atom are spheres. These spheres do not tile to fill space, so that the sum of local ch...

Thanks for you help debugging this. There is a slightly new version (v0.25a) with the changes that fix the segfaults on some machines.

v0.25a 06/12/08

Unrolled some loops to fix a compiler bug with ifort/x86_32. Thanks to Carsten Rostgaard with help debugging this.

Some small changes to the printed output messages.

Yes, this is exactly what I was suggesting - it has nothing to do with the vtstcode. You need to run the non-gamma point binary if you specify more than the gamma point in your kpoints file.

I don't see how this can be related to the vtstcode. Are you running the correct binary (a non-gamma point version)? Does the error message give some clue about what is going wrong?

VMD does read CHGCAR files, thanks to a recent plugin (~ 1 year ago) that is now included with the program. The -o flag was never implemented; it has been removed. All charge density output files are in the same form as the input. The bader_rho.dat has returned, although it is now named BvIndex.dat....

v0.25 06/09/08 A bug found by Carsten Rostgaard was fixed: the cube file data is now written in the correct rank-order. Two output flags were added: -p bader_index -p atom_index which writes the bader volume index or atomic volume index to a charge density file. Also, multiple -p output flags will b...

Hi Carsten, Thank you for catching the cube writing error. We almost exclusively use chgcar files, and had not noticed the rank-order problem. We did output a file with the bader and atomic volumes in the past. I had no idea that anyone used this, but it makes sense if you want to use it as a filter...

The error has been fixed in that latest version (v0.24, 05/30/08), but we still need to link up some output function to display the Voronoi results. In a future release (soon) we will include covalent radii of atoms for this analysis, so that it is somewhat less arbitrary than it is now. This was in...