diff --git a/src/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py index a6fe66f6ec8..d23a861ca38 100644 --- a/src/pymatgen/io/vasp/sets.py +++ b/src/pymatgen/io/vasp/sets.py @@ -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 @@ -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" @@ -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