UT theoretical chemistry code forum

Your results look just fine to me. The H atom is next to Mg atoms, so it makes sense for the H to accept an extra electron from the Mg. You can certainly try to correlate charge transfer with binding energy. It's not clear to me if the asymmetric charges are a problem. Your without H is a much small...

Yes, that should be fine. If you post the configuration (POSCAR file) or send us a .tar.gz file of the run, we could take a closer look to make sure things are working properly.

Yes, although it seems a little strange. Is the H atom is in a very electro-rich environment? Also, there are several versions of the H pseudopotential which have different charges, for terminating bonds. Make sure you have the standard 1 electron pseudopotential.

Try using the Mg_sv or Mg_pv pseudopotentials. With only 2 valance electrons using the default pseudopotential, the maximum at the Mg core is not present.

Avoid using the Voronoi charges. They are a very rough measure of the charge around each atom, but they should not be taken seriouly.

I'll get this out within two weeks. We are making other changes as well which will not be finished, but I'll get a beta version in cvs with proper support for non-orthogonal vectors. It's motivating to know that someone is actually waiting for it to be done. In many cases you can make an orthogonal ...

Andri, have you seen a smaller ediff value (going from a normal value of 1e-5 to to a smaller value of 1e-8) effect the bader charges?

Yes, one way to improve the precision is to use a finer charge density grid. You can do this by specifying NGXF, NGYF and NGZF in the INCAR file. I usually look in the OUTCAR or CHGCAR file to see what it is by default, and then multiply the default values by 1.5 or 2.

The number of images needed is dependent upon the length and curvature of the path. For C diffusion in bulk Ni, the path should be fairly straight, if you diffusion path goes between neighboring sites. I would definitely recommend starting with less expensive parameters. If you use the soft C_s paw ...

The first part: "bjolfur.raunvis.hi.is:/usr/local/vasp(4)>" is just the prompt. Andri is suggesting that you type the command: "nm vasp.mpi | grep -i neb". All we are suggesting here is to look at the ascii text in the binary, and see if there is any reference to something like L...

Ok, it was a crude way of checking, but you do have a version of vasp with our NEB code.

Right, vasp 4.6 has an old version of the NEB. The climbing image and new tangent modifications are not included. The code for the latest NEB method, including the climbing image can be downloaded from: http://theory.cm.utexas.edu/vtsttools/code/ If you put the 5 fortran files into your vasp.4.6 sou...

Two variable can now be set to specify the

stdout: VTST_STDOUT
stderr: VTST_STDERR

The vfin.pl script uses these variables and copies the stdout file to the save directory, and the stderr file is erased.

The molecule is in the center of the box, though, so isn't it unlikely that the boundaries are causing a problem?

This is true, but if you were thinking about how the stress relates to finding transition states, we would all be interested in talking about it. This is a challanging problem that only a few groups are working on.

I think that a bug in the minimum distance calculation is unlikely (although of course it's always possible). I checked the values given by the bader code against a manual measurement for several chgcar files, and found them to be consistent. Perhaps a few more checks would be in order, but I doubt ...