Table 2 Table of input parameter keys.
From: Second-harmonic generation tensors from high-throughput density-functional perturbation theory
Key | Data type | Description |
|---|---|---|
structure | string | Crystal structure in Crystallographic Information File (CIF) format |
ecut | float | Energy cutoff (Hartree) |
ngkpt | array | k-point grid |
nshiftk | integer | Number of k-point grid shifts |
shiftk | array | Shift of k-point grid |
pseudopotential_md5 | array | List of MD5 hashes uniquely identifying the pseudopotentials |
