RESCU+ atomic relaxation

shwhyshwhy

Dear @vincentm,

I want to do an atomic relaxation on my supercell. I followed the example here.

But I got an error when I run rlx.solve():
ModuleNotFoundError: No module named 'ase.calculators.rescuplus'

I think I have already installed ase, recuplus correctly.

I wonder if this is the recommended way to do atomic relaxation in RESCU+? How to install the missing module?

Thank you very much for your kind help!

vincentm

Can you clone ASE from https://gitlab.com/vincentmr/ase_rescuplus.git? This is a fork with the rescuplus calculator.

shwhyshwhy

Dear vincentm

I have tried but there seems still no rescuplus calculator in this fork either: https://gitlab.com/vincentmr/ase_rescuplus/-/tree/master/ase/calculators. Thank you!

vincentm

Have you tried checking out the feature/rescuplus_calc branch?

git checkout feature/rescuplus_calc

shwhyshwhy

Dear vincentm ,

It works out! It only has a warning during the calculation:
WARNING: Unkown extension .rso, attempting to load as json file.
But the calculation runs successfully. Thank you so much!

vincentm

shwhyshwhy WARNING: Unkown extension .rso, attempting to load as json file.

It can be safely ignored.

Kan

vincentm During the atomic relax calculation, the RESCU+ will store the density to a .h5 file. I found the server might spend a lot of time on write and read the .h5 file during the calculation if the .h5 file is very large, but mostly we just need to get the new structure. So is there some means to disable the output of the .h5 file, or just save it in memory to accelerate the calculation?

vincentm

Kan This problem has been reported by another user. We've optimized the write speed accordingly and it should be resolved in the next version, which is likely coming up next week.

Kan

vincentm That's great! Thanks a lot.