Table 2 Selection criteria for the SSSP efficiency and SSSP precision libraries
From: Precision and efficiency in solid-state pseudopotential calculations
SSSP efficiency | SSSP precision | notes | |
|---|---|---|---|
Phonon frequencies \(\left( {\delta \bar \omega } \right)\) | <2% | < 1% | <1 cm−1 if ωmax < 100 cm−1 |
Cohesive energy (δEcoh) | <2 meV/atom | <2 meV/atom | |
Pressure (δVpress) | <1% | <0.5% | in terms of volume differences |
Band structure (η10) | <10 meV | <10 meV | |
Band structure (max η10) | <20 meV | < 20 meV | |
Equation of state (Δ-factor) | <1 meV/atom (if possible) | Smallest |
