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esoteric-ephemera committed Jan 9, 2025
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Showing 1 changed file with 36 additions and 1 deletion.
37 changes: 36 additions & 1 deletion src/pymatgen/io/vasp/sets.py
Original file line number Diff line number Diff line change
Expand Up @@ -1359,7 +1359,7 @@ class MPScanRelaxSet(VaspInputSet):
James W. Furness, Aaron D. Kaplan, Jinliang Ning, John P. Perdew, and Jianwei Sun.
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation.
The Journal of Physical Chemistry Letters 0, 11 DOI: 10.1021/acs.jpclett.0c02405
The Journal of Physical Chemistry Letters 11, 8208-8215 (2022) DOI: 10.1021/acs.jpclett.0c02405
"""

bandgap: float | None = None
Expand Down Expand Up @@ -1388,6 +1388,38 @@ class MP24RelaxSet(VaspInputSet):
Materials Project relax set after a 2023-2024 benchmarking effort.
By default, this uses r2SCAN as the xc functional.
For discussion around this benchmarking effort, see:
https://github.com/materialsproject/foundation/pull/26
Citation info:
- r2SCAN:
James W. Furness, Aaron D. Kaplan, Jinliang Ning, John P. Perdew, and Jianwei Sun.
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation.
J. Phys. Chem. Lett. 11, 8208-8215 (2022) DOI: 10.1021/acs.jpclett.0c02405
- r2SCAN-rVV10:
Jinliang Ning, Manish Kothakonda, James W. Furness, Aaron D. Kaplan, Sebastian Ehlert,
Jan Gerit Brandenburg, John P. Perdew, and Jianwei Sun.
Workhorse minimally empirical dispersion-corrected density functional with tests for
weakly bound systems: r2SCAN+rVV10.
Phys. Rev. B 106, 075422 (2022) DOI: 10.1103/PhysRevB.106.075422
- r2SCAN-D4:
Sebastian Ehlert, Uwe Huniar, Jinliang Ning, James W. Furness, Jianwei Sun,
Aaron D. Kaplan, John P. Perdew, and Jan Gerit Brandenburg.
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications.
J. Chem. Phys. 154, 061101 (2021) DOI: 10.1063/5.0041008
- PBE:
John P. Perdew, Kieron Burke, and Matthias Ernzerhof,
Generalized Gradient Approximation Made Simple,
Phys. Rev. Lett. 77, 3865 (1996) DOI: 10.1103/PhysRevLett.77.3865
- PBEsol:
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov,
Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, and Kieron Burke.
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces.
Phys. Rev. Lett. 100, 136406 (2009) DOI: 10.1103/PhysRevLett.100.136406
- PBE-D4 and PBEsol-D4:
Eike Caldeweyher,Jan-Michael Mewes, Sebastian Ehlert, and Stefan Grimme.
Extension and evaluation of the D4 London-dispersion model for periodic systems.
Phys. Chem. Chem. Phys. 22, 8499-8512 (2020) DOI: 10.1039/D0CP00502A
"""

xc_functional: Literal["r2SCAN", "PBE", "PBEsol"] = "r2SCAN"
Expand Down Expand Up @@ -1750,6 +1782,9 @@ def incar_updates(self) -> dict[str, Any]:
class MP24StaticSet(MP24RelaxSet):
"""Create input files for a static calculation using MP24 parameters.
For class information, refer to `MP24RelaxSet`.
If you use this set, please consider citing the appropriate papers in `MP24RelaxSet`.
Args:
structure (Structure): Structure from previous run.
bandgap (float): Bandgap of the structure in eV. The bandgap is used to
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