# Metadata Standards

The legal values for the metadata `:standards:` field
are shown below.

# fere

- Main purpose: ΔH<sub>f</sub> from FERE
- Fitted elemental reference energies (FERE) definition and values published in DOI 10.1103/PhysRevB.78.245207 and 10.1103/PhysRevB.85.115104.
- PAW-PBE pseudopotentials (potpaw_PBE only) according to 10.1103/PhysRevB.85.115104, plus Mg_pv, O_s, N_s, F_s.
- GGA+U method of Dudarev et al. 10.1103/PhysRevB.57.1505 with U = 3 eV for 3d, 4d and 5d transition metals, except Cu and Ag, with U = 5eV. For Zn and Cd without U fere values according to 10.1103/PhysRevB.85.115104. For Zn with U = 6 eV, μ = -0.51 eV, and Cd with U = 5 eV, μ = +0.19 eV from 10.1103/PhysRevB.78.245207.
- Energy cutoff, k-point density such to achieve total energy convergence better than about 0.005 eV/atom. For several elements, different pseudopotentials are used, which have slightly different μ values, e.g., N/N_s, O/O_s, F/F_s, Mg/Mg_pv.

# gwvd

Main purpose: Band gap, band-structure, and band-edge shifts.

GW scheme according to 10.1103/PhysRevB.87.085112, with scf eigenenergies, but maintaining GGA(+U) wavefunctions, including local field effects in the adiabatic LDA. Pseudopotentials and GGA+U as in standard fere, but using C_s, O_s, N_s, F_s, Mg_pv, Sb_GW, and using GGA+U for Zn and Cd.

On-site d-state potential Vd for 3d compounds re-adjusted for VASP version 5.3, compared to 10.1103/PhysRevB.87.085112

Element

Vd(eV)

Cd

-0.5

Co

-1.2

Cr

-4.0

Cu

-2.4

Fe

-0.9

Mn

0.0

Ni

-0.7

Sc

-0.6

Ti

-1.3

V

-2.8

Zn

-1.5

VASP 5.3 GW input parameters. For a number NAT of atoms in the unit cell, using a number of 4000/NAT of k-points in the Brillouin zone. NBANDS = 64*NAT ENCUTGW = 200, PRECFOCK = N, NOMEGA = 64, NKRED = 2. </li>

# wave

- Main purpose: GGA(+U) calculation preceding the GW run, using same lattice parameters, same pseudopotentials, same GGA+U parameters, and same NBANDS as in the standard gwvd.

# aexp, vexp

These are used together with other standards, e.g., wave, gwvd, ...

- aexp: Using experimentally determined structure.
- vexp: After GGA(+U) structural relaxation, perform uniform scaling of lattice parameters to recover experimental unit cell volume.

# post-dos, post-lopt

- post-dos: Post-processing calculation from existing WAVECAR to determine the density of states, using NPAR = 1, LORBIT = 0, and RWIGS = 1.0 for all atoms.
- post-lopt: Post-processing calculation from existing WAVECAR to determine the dielectric function in the independent particle approximation (LOPTICS = T, LPEAD = T).