Missing POTCARs for MP calculations

Materials Project
1

Hello everyone,

I am in the process of validating calculations that which uses the computational setup of the Materials Project. However, I am unable to obtain several of the required POTCARs, as they do not seem to be distributed anymore. Specifically, I cannot find the following pseudopotentials:

PAW_PBE Li_sv 23Jan2001
PAW_PBE Na_pv 05Jan2001
PAW_PBE Ge_d 06Sep2000
PAW_PBE Ce 28Sep2000
PAW_PBE Eu 08Apr2002
PAW_PBE Gd 08Apr2002

I have reached out at with this question in the VASP community, but they could not find a match with the above potentials: Subject: How to reproduce Materials Project setup with missing POTCARs - My Community

I have found the above potentials, by making use of the MP API, from which the potcar spec of a given calculation is displayed e.g. for a given Gd structure one can pull:

mp-570087-GGA ComputedStructureEntry - Gd3 (Gd)
Energy (Uncorrected) = -42.1675 eV (-14.0558 eV/atom)
Correction = 0.0000 eV (0.0000 eV/atom)
Energy (Final) = -42.1675 eV (-14.0558 eV/atom)
Energy Adjustments:
None
Parameters:
potcar_spec = [{'titel': 'PAW_PBE Gd 08Apr2002', 'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'summary_stats': None}]
run_type = GGA
is_hubbard = False
hubbards = None
Data:
oxide_type = None
aspherical = True
last_updated = 2024-11-21 20:44:15.041237+00:00
task_id = mp-1926743
material_id = mp-570087
oxidation_states = {'Gd': 0.0}
license = BY-C
run_type = GGA

Are you able to distribute these potcars - such that your calculations may be reproduced?

Any guidance would be greatly appreciated.

2

We can’t distribute POTCARs for licensing reasons - these are under copyright protection by VASP. We’re currently in the process of replacing these older calculations with PBE 64 POTCARs. For strict reproducibility, you may want to restrict to the r2SCAN data available on MP, which uses the slightly older PBE 54 POTCAR library

3

Hi Aaron,

Michael Wolloch from the VASP company here. Could you give me any indication from which release the POTCARs mentioned above could come from? I cannot find potentials with those Title strings in our releases.

Many Thanks, Michael

4

HI @mwo, my guess is they’re from the “PAW POTCAR files: LDA & PW91 & PBE (outdated) Licensed” release, since these lack kinetic energy density info. I will send you this set of POTCARs privately so we can look into it