UT theoretical chemistry code forum

If I try to optimize a structure using a VASP 5.4.1 build without VTST, my job runs fine. However, if I instead try to run the optimization using a VTST-enabled VASP 5.4.1 build, I get "EDWAV: internal error, the gradient is not orthogonal" within the first few electronic steps (generally ...

Thanks for the info. That's good to know!

Is it possible to use the optimizers built into VTSTTools (i.e. with the IOPT keyword argument) while doing a volume relaxation in VASP? I tried to do so but the volume remains the same despite setting ISIF = 3.

I should add that I think the CI-NEB run ended up capturing some sort of hopping mode of the radical instead of the H-abstraction barrier, unfortunately. That being said, the general idea of using a greater number of images (and a robust optimizer) will go a long way.

Thank you very much for the helpful reply. I really appreciate it, as I've run into very similar issues with other TS I've searched for with this system. I ended up very recently coming to the same conclusion you did - that the number of atoms that move between the initial and final state makes it d...

I am trying to find a TS involving H-abstraction. I optimized the proposed initial and final state. I then did an NEB calculation. The MEP looked appropriate -- the endpoints are the local minima and there is a single local maximum between them. I tried to use the dimer method from the interpolated ...

How does one use the NEB method to find a transition state where the reactants or products consist of an isolated gas-phase species? For instance, I'm looking at a paper where isobutane reacts with a surface H on HZSM-5, resulting in gas-phase H2 and a surface-bound isobutyl radical. It's unclear to...

Fantastic, thank you! That will work perfectly.

Is there any way to confirm that a TS found via the dimer method (e.g. after a rough NEB run) does indeed connect the proposed reactant and product?

I see. Thanks for the reply!

I will preface this by saying that I still need to do a bit of reading about the NEB method, so I apologize in advance if this is incompatible with the underlying methodology of the technique. Is it possible to use the NEB method as implemented in VTSTTools to weight one side of the MEP more than th...

I downloaded the most recent Linux binary on the website, but upon running ./bader -h, it says that it is a 1.0 version from January of this year. Is it just that the version numbering hasn't been updated, or is the binary not up-to-date on the website?