Potentials

As you already know, VASP relies on potentials represented by the POTCAR files.

AiiDA-VASP takes care of managing your POTCAR files, but you need to obtain them separately and make them available to AiiDA-VASP. These are usually supplied by the VASP team and is part of the license. You should have recieved a folder (tar archive) containing multiple subfolders (tar archives), each representing a set of POTCAR files intended to be used together. AiiDA-VASP allows you to import only the sets (or even individual potentials) you require, and keep them grouped in potential families. The import process uploads these potentials to you working AiiDA database.

Why do I need to import POTCAR files?

AiiDA does more than prepare calculations and send them to a cluster. The main focus of AiiDA lies on tracking data provenance. The same goes for AiiDA-VASP. Importing the POTCAR files into your working AiiDA database yields some advantages:

  • AiiDA-VASP stores a unique hash for each file. This can help users navigate when different potentials have very similar looking headers, but do in fact contain a different potential.

  • POTCAR files uploaded to the database cannot be modified accidentally, thus it is recorded unambiguously, which file was used for which execution of each run.

  • Storing the file’s contents rather than a link prevents accidentially breaking the link by moving the file away (or renaming it).

How to import a set of POTCAR files?

The command line tools for these tasks are written as plugins to AiiDA, and can be called through the AiiDA command verdi:

$ (aiida-vasp) verdi data vasp-potcar --help
Usage: verdi data vasp-potcar [OPTIONS] COMMAND [ARGS]...

   Top level command for handling VASP POTCAR files.

Options:
  -h, --help  Show this message and exit.

Commands:
  exportfamily  Export a POTCAR family into a compressed tar...
  listfamilies  List available families of VASP potcar files.
  uploadfamily  Upload a family of VASP potcar files.
$ verdi data vasp-potcar uploadfamily --path=<path> --name=<potential_family> --description=<desc>

Where <path> is the path to the folder or tar archive containing the POTCAR set. The command expects the folder or archive to look like:

<path>/
|
+- Ac/
|  +- POTCAR
|  +- ...
|
+- Ag/
|  +- POTCAR
|  +- ...
...

If it encounters anything different, it will recursively search the given path for subpaths matching this structure and import all the POTCAR files found in that way.

<potential_family> is the label you will use to access the potentials from this set or to specify which potentials you want to use in a particular VASP run. The meaning of <description> is self-explanatory.

Custom sets can simply be arranged in a matching folder structure and then imported using the same command.

Uploading a set of potentials

For this purpose, we can use that the uploadfamily command by default adds any POTCAR files not yet uploaded to the family of the given name, for example:

$ verdi data vasp-potcar uploadfamily --path=path/to/Ac --name="PBE_custom" --description="A custom set"
$ verdi data vasp-potcar uploadfamily --path=other/path/to/Ag --name="PBE_custom"

Note, that the description does not have to be given if the family already exists.

Due to the recursive nature of the search, this also works for combining several small sets of POTCARs in a few commands, without having to arrange them in a different way first.

How to check what potential families are present in the database?

$ verdi data vasp-potcar listfamilies

How to pass potentials to a VASP calculation?

For a single VASP calculation run, you should at the very minimum use the VASP workchain (although we recommend to use the Converge workchain as the standard entry point), which takes the family as a database-storable string and a dictionary mapping elements to a particular variant for that element:

from aiida.plugins import DataFactory
from aiida.common.extendeddicts import AttributeDict
from aiida.orm import Str

inputs = AttributeDict()
inputs.potential_family = Str('<potential_family>')
inputs.potential_mapping = DataFactory('dict')(dict={'In': 'In_d', 'As': 'As'})

The VASP workchain takes care of finding the right files and concatenating them for you.

For a more complex workflow, the process may be different, it may for example use heuristics to find a default potential for you.