Not only that, but DFT itself has many many different forms. There's DFT that is... | Hacker News

Hacker Newsnew | past | comments | ask | show | jobs | submit

		malux85 on April 2, 2025 \| parent \| context \| favorite \| on: Electron band structure in germanium, my ass (2001... Not only that, but DFT itself has many many different forms. There's DFT that is O(n)^3 and there's DFT that's O(n)^7 in time complexity, the wild variations are due to the different approximations (i.e. algorithm and parameters). Saying "I used DFT" is like saying "I used a computer", its nowhere near enough info to reproduce the work

HiPHInch on April 2, 2025 [–]

You are right. But I think nearly a half of DFT calcs are done with VASP.

Particularly, if one using ASE or other higher level wrapper of calculators(like quacc), he can share all the params in just one python script.

If not, just share the INCARs and POSCARs using a github link or whatsoever.

Consider applying for YC's Summer 2026 batch! Applications are open till May 4
Guidelines | FAQ | Lists | API | Security | Legal | Apply to YC | Contact