UT theoretical chemistry code forum

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.

Ah, what I mean is just download all the scripts. They will be in a directory. Then, if you add that directory to your path, they will just work no matter where you are using them.

First, it's best just to download all of the vtstscripts and run them from a single directory - that why they can call each other.

For nebmovie.pl, you can add the argument 0 to make a movie of the poscar files or a 1 to make a movie of the contcar files.

The ase-gui program can load these movies ...

I think this is a question for Zhiyao Duan: zhiyao.duan@nwpu.edu.cn

and yes, with pbc, there is no difference where you make a vacancy

you just don't have the atoms aligned properly in terms of their ordering in the initial vs final configuration:

initial

...
7.0216564942662583 7.0216564942662583 7.0216564942662583
5.7854011707769049 8.5924886671983032 8.5924886671983032
7.2130445044587432 10.0724440734540899 10 ...

If you post the second path where the IDPP does not give you a sensible initial path, I can take a look at it.

your vasp binary does not have our vtstcode linked in.
To check, you can grep for VTST in the OUTCAR file.

Instructions for compiling vasp with the vtstcode are here:
https://theory.cm.utexas.edu/vtsttools/ ... ation.html

I don't see a problem with this calculation. You do not have our code linked in so you can't use the climbing image, but otherwise it seems ok.

I'll need a .tar.gz of the calculation to see what is going on. I can't figure out anything from 5 poscar files.

it works? Hopefully, yes, and fantastic!