Vasp input file

priya · March 2, 2021, 8:34pm

Dear Open catalyst project team,

Thank you for creating such extensive database. I was wondering of you could please share a sample Vasp input files that I can use to reproduce your DFT calculation, specifically the trajectories in the IS2RE section of the database. I tried following the calculation steps as mentioned in your dataset paper but the errors are huge (Probably because I don’t know the k-mesh size or some other computational flag that I didn’t considered).

Thanking you in advance. Looking forward to hearing from you.

mshuaibi · March 2, 2021, 9:11pm

Hi -

The code used to generate our VASP inputs can be found here, specifically these lines

github.com

Open-Catalyst-Project/Open-Catalyst-Dataset/blob/01164677d5144a32395f50e7e83e3ceebde6fa37/ocdata/vasp.py#L152-L169


def write_vasp_input_files(atoms, outdir='.', vasp_flags=None):
    '''
    Effectively goes through the same motions as the `run_vasp` function,
    except it only writes the input files instead of running.

    Args:
        atoms       `ase.Atoms` object that we want to relax.
        outdir      A string indicating where you want to save the input files.
                    Defaults to '.'
        vasp_flags  A dictionary of settings we want to pass to the `Vasp2`
                    calculator. Defaults to a standerd set of values if `None`
    '''
    if vasp_flags is None:  # Immutable default
        vasp_flags = VASP_FLAGS.copy()

    atoms, vasp_flags = _clean_up_inputs(atoms, vasp_flags)
    calc = Vasp2(directory=outdir, **vasp_flags)
    calc.write_input(atoms)

Hope this helps!

sidgoyal · March 4, 2021, 7:33am

To add to what Muhammed said, we also changed the NSW parameter for some of the inputs.

Due to the closed source nature of VASP, we might not be able to share a complete set of input files, as we can’t share the POTCAR file publicly.

But we can share an ASE atoms object (for a OC20 system) and you could use the code snippet above to generate the 4 files (after you link VASP directories) at your end. Let us know if that would help.