Data for "Laplacian-level meta-GGA for the weakly-nonlocal solid and liquid metals"

This dataset contains all VASP inputs and outputs for the paper "Improved Laplacian-level meta-GGA for the weakly-nonlocal solid and liquid metals." For the preprint, see arXiv:2203.09403, and for the reference densities, fitting routines, and analysis scripts, see the Gitlab code repository.

Description of individual tarballs:

AE6: 6-molecule set of atomization energies

ferro: relaxed geometries and magnetic moments for the ferromagnetic solids Fe, Ni, and Co

intermetallics: formation energies of three intermetallic solids, HfOs, ScPt, and VPt2

LC20: relaxed geometries and equilibrium bulk moduli for the LC20 set of cubic solids. Equilibrium geometries by equation of state fit. Bandgaps for select insulators are included here.

LC20_stress_tensor: same as LC20, but equilibrium geometries found by minimizing forces on unit cell computed with Laplacian-dependent stress tensor

LC23: equilibrium geometries, bulk moduli, and cohesive energies for the LC23 set (LC20 + K, Rb, and Cs) found by equation of state fit. Bandgaps for select insulators are included here.

Pt_monovac: monovacancy formation energies for Pt, computed in a few different ways described in the text