UT theoretical chemistry code forum

Currently the code is undergoing major revision. The plan is to include nonorthogonal cells in the new version. Hopefully it will be available in the not so distant future.

I can't recall any specific instances but I'm pretty sure that decreasing EDIFF as helped me in the past to reduce noise in the charges.

A good thing to try a well is to converge the electronic structure using a smaller than usual EDIFF value, something like 1E-8.

It may be a bit too late now, but i find it better to use "nm" than "strings". This is what I find: bjolfur.raunvis.hi.is:/usr/local/vasp(4)> nm vasp.mpi | grep -i neb 0819d098 T neb_ 087fb6f8 B neb_mp_efirst_ 087fb6f0 B neb_mp_elast_ 087fb6e8 B neb_mp_ispring_ 087fb6e0 B neb_mp_...

It just seems to me that if the boundary conditions were at fault here then there should also be a larger discrepancy between the hydrogen atoms initially when the molecule crosses the box boundary.

But there is something curious going on here that needs further investigation.

Here we (admins, other users may of course answer) only answer questions about using our tools for doing transition state theory calculations with VASP.

For other problems, consult the official VASP forum or the online manual.

How are the charge coming out? Are they totally off mark or are the reasonable? I guess at least one more item on your list could be that we are not calculating the minimum distances correctly. At least it is point to consider, given the frequency which this problems seems to arise.

I have never gone over 200^3. Usually something of the order 150^3 is quite sufficient.

We have seen this problem before. It has more to do with inherent limitation in the pseudo-potential / PAW formalism than our code implementation. What most likely has happened is that the Bader volumes for the H atoms are inside the core region for the PAW potentials. To properly resolve this probl...

The official viewer for Gaussian is (I believe) GaussView (http://www.gaussian.com/gv_plat.htm) but I don't think it's free. Another possibility is XCrysDen (http://www.xcrysden.org/). The people behind AtomEye might have some utilities for converting a CUBE file into a file format suitable for XCry...

I'm running 10.3.9 with kernel 7.9.0 and the executable didn't work for me as previously mentioned. I did try it on a machine running 10.4.x and it worked fine there. Also I tried to compile my own executable and managed after some struggle (basically had to install some libraries ) to compile all t...

Fraction gives the fraction of the distance the the first imags moves towards the second on. For instance a Fraction = 0.5 creates a POSCAR right in the middle between image1 and image2.

1) The two images should lie along the unstable mode. So use the two CONTCARs along with the interpolation script like: interpolate.pl 01/CONTCAR 02/CONTCAR 1.1 for one direction and interpolate.pl 02/CONTCAR 01/CONTCAR 1.1 for the other. Note that 1.1 may not be enough, you need to experiment with ...

I would use IBRION = 3 (damped dynamics) with POTIM <= 0.1. That should map out something relatively close to the MEP. After that, if you want to, you can extract a few approximately equally spaced configurations from the XDATCAR with xdat2pos.pl and use them as an initial guess for a further NEB ca...

Thanks for the links. This all looks very interesting. We are Mac OS based here and I tried the executable for AtomEye on my machine but it failed. Is there any way to get an updated version or even possibly the source code? Have you ever tried to use VASPVIEW, http://vaspview.sourceforge.net/ ? It ...