UT theoretical chemistry code forum

Additionally, I don't think that you have our vtstcode linked into your binary. You can check by greping for VTST in any OUTCAR.

If you can attach a .tar.gz of the simulation (with no CHG* WAV* files) I can help to debug it.

I would have to see your calculation, but my guess that that you do not have our vtstcode linked into vasp and so it is not extracting the forces at each image. If those forces are zero, the spline will have a derivative of zero at each image. You can grep for VTST in any OUTCAR file to check if the ...

The problem is that in your initial band, you have atoms running into each other. Take a look at the initial movie in a viewer and you will see the problem. Also, there is a warning in each ??/OUTCAR that atoms are too close - you can see it in the neighborlists.

The problem is a result of atom ...

If you post the calculation, I can take a look, but I expect that you need to remove and CHG* and WAV* files. It will read those files by default and if you have changed the number of electrons in your INCAR file, vasp will complain.

That is just fine. If the metal is sufficiently far from the ligand in the final state, you should be able to relax it, as well as the initial state.

For sure, NEB with vaspsol is no problem

I like IOPT=3, but that is usually because I am debugging some problem calculation and that optimizer is very stable. IOPT=1 (and probably 7) should be faster, but it is also less stable and you need a sufficiently small INVCURV as appropriate for any high ...

I think I can comment on the last point. The charge density analysis is pretty well tested in terms of finding Bader volumes and charges. And it is completely separate from the critical point code, which is done separately as a post-processing tool. The critical point code was written and tested by ...

Andrew, thank you for letting us know! Hopefully things are fixed now.

Dealing with spin can be challenging, especially if you use DFT+U. You just can not expect that vasp with automatically reach a low-spin state, especially when it starts with a very high spin state by default. Instead, you need to help the calculations as much as possible using parameters such as ...

Sounds great; let's discuss by email.

These looks much better and physically reasonable.

You have, however, identified an important challenge. This is a disordered material and so it will take more than a single barrier to quantify diffusion in the material.

For that, one simple (but risky) approach is to run MD at high temperature in ...

that looks much better

yes, that's right. The parameters related to the electronic structure need to be the same.

You need to have the same settings for your endpoints and your band. I see several differences including the precision, lmixmax, VOSKOWN, ISPIN, NBANDS, ... - I mean it's a little crazy in that it seems like the band parameters are completely different from the endpoints.