UT theoretical chemistry code forum

Yes, you will save computer time starting with cheaper settings. You will also get a sense of the uncertainty and importance of parameters when you make them more accurate. The IBRION=3 POTIM=0.1 setting is nice and safe but also pretty inefficient. You can switch to IBRION=1 to save time, especiall...

So I will almost always recommend using cheaper setting to find minima and saddles. You can always easily reconverge them with more precise settings. If you look at other questions on this forum, you can see many examples where people struggle getting convergence just because they focus all their ef...

Check if you have attached the files - they would help me see what's going on.

Has this issue been resolved, or is there still a problem using EON in mpi mode?

Keep that ediffg=-0.01 calculation running - it may still converge.

The TS3 calculations do not look good. It seems that your initial state may not be close to a saddle. In the DROTMAX=30 calculation, the structure has changed significantly in search of a saddle which is not near to the initial state. There is also something strange in that the initial rotation goes...

Ah, yes, I did that before and forgot - thanks!

Can you try uploading that file again? It doesn't look like a valid tar file to me.

I am very interested in getting to the bottom of this, but I'm not able to debug it with the output information. I see a number of worrisome things, but I'm thinking that it may be due to (i) the python environment and (ii) the mpi+vasp setup. I'm going to write you separately and include a student ...

If you are just trying to compile the vtstcode into your version of vasp, you do not need a patch. Instead, you just need to copy the vtstcode files into your vasp source directory and then modify the .objects file as described here: https://theory.cm.utexas.edu/vtsttools/installation.html If you ar...

Ok, it sounds like you have what you need to make things work. Great!

No, it really depends upon the path, and in particularly how linear it is or how close your initial path is. I have seen calculations of hundreds of paths and some range of simple one which converge in a few iterations with one image, and ones that require 10-00 images and many more iterations with ...

I think there may be a misunderstanding about convergence. Take, for example, your 331/CINEB_NO_FIX/LOW , you can see a single barrier around 4.9 eV. It is true that this is not converged in the sense that the forces are around 0.4 eV/Ang and you have requested maximum forces of 0.05 eV/Ang. But tha...

This calculation look reasonable. The only issue I see is very high forces at the start of the calculation. Switch to a TIMESTEP of 0.01 and run about 20 iterations and make sure that the forces systematically drop from ~30 eV/Ang to <1 eV/Ang. Once all the forces are below 1 eV/Ang, you can go back...

Ah, I see. Yes, this is typical and expected behavior. It is just not worth fully converging the dimer rotation at each translation step, only to then translate the dimer and have to rotate it again. Instead, it is better to simultaneously be converging the rotation and translation, especially if yo...