Tristan Maxson
Tristan Maxson
What is the status of this? If it is working, I do have an immediate use / test case for it and am very interested.
Great, please do update this issue when it's available as I am interested in trying the code as system sizes creep up beyond what VASP is happy to do, but...
Is there a straightforward way to do this using the ASE calculator? In VASP it looks like we can set the C6 per species, but I see no similar keyword...
Nevermind, I found the unit. Can we make this configurable? I am not familiar with Rust in general but I think this is an easy change. static k_B: f64 =...
Isnt the requirement to make the stack larger like this typically considered a bug / bad practice? Why is DFTD4 going down such an extreme recursive path that scales by...
I tested up to 6,000,000 atoms in ASE with the stack size changed, worked fine. Still would be good if we didn't need to increase the stack but this at...
When working in an iterative manner, it is common to need to add files, making the dataset be repeatedly processed fully. The concatenation operation itself is a potentially messy process...
If I recall correctly with our original testing, VASP and this package may give slightly different values since the PBE parameter values are hard coded into VASP. It might be...