UT theoretical chemistry code forum

This is our fault. There is a format change in how the atomic masses are written to the OUTCAR file. The attached script should work for your vasp.5.4 output. I will revise our script to autodetect the format and automatically read the appropriate format. For now, here is a working script.

Your calculation setting have to be the same for the endpoints and the NEB. In your case, it looks like the endpoints were spin polarized and the NEB was not. If you turn on spin polarization for your band, the energies should line up better.

Optimization is a bit of an art. But first, you can use any optimizer that will reach your force criterion. IOPT=3 is a safe and stable optimizer and if you can reach convergence with it (as we did) there is no need to use a different one. That said, IOPT=3 and 7 are first-order optimizers in that t...

In the attached calculation, I continued your step2 using the same optimizer (IOPT=3) and it converged fairly rapidly down to 0.1 eV/Ang. I will repeat this with IOPT=1 and find a suitable setting - I expect that you need to reduce INVCURV. The problem with the dimer calculation is that you are usin...

The tangent is a unit vector along the path - it has nothing to do with the force. However, the force on each atom is less than 0.01 eV/Ang: FORCES: max atom, RMS 0.007795 0.003173 and so this image is converged. To check the entire band, you can use the nebef.pl script, which will grep for the forc...

If you look in the OUTCAR, after the lines: POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- you can see the NEB forces (total+chain). Then you can also see the forces used for the convergence criterion, as in: FORCES: max atom, RMS ...

Wait a sec. I just nicely and rapidly solved the problem that you posted and now you immediately post a different problem?!? No, take a minute to think about your calculation. With the frequencies that I sent, there are 6 zero-ish modes associated with translation and rotation. The others are vibrat...

Ok, I updated the tar file after writing to you - I realized that I did not update that.

The problem has to do with ISYM. In your calculation, vasp is detecting symmetry so that when you make a small displacement, it is zeroing the components of the force which break symmetry. Additionally, you have a tab instead of a space after your ISYM variable, so that even if you think you are set...

The most recent version of the VTST code is compatible with vasp.6.1.0. Note that I just recently made this update, so while we have not seen any problems, please let me know if you see any.

Try reducing the grid spacing using the NGXF, NGYF, and NGZF. Also try using the -b weight method.

I've updated the code to v1.04 with a bug fix for printing the Bader volumes.

I'm just not sure what you are asking for. I explained how to write the charge density in a Bader volume around a single atom. If you want to see a contour plot of the charge density inside that sphere, you can do that with a visualizer (see attached). But I don't really understand the words "draw c...

It's not clear to me how the vibrational modes were calculated. The modes in the VASPVIB.MOLF look a little strange in that they contain many zeros - were these calculated on a subset of coordinates? Anyway, frequency calculations at saddles do take some care. I would start by reducing the force in ...

I've been having trouble with the k221 dimer calculation using the gamma point saddle from the NEB. I'll try to figure out what's going on.

Nice to hear that the k221 NEB worked.