Density-functional theory (DFT) calculations with ABACUS for crystal structures. Predict electronic structure (band gap, bands, density of states, charge density) and magnetic properties (moments, anisotropy) from a CIF, and optionally DFT-relax ions + cell before property evaluation. Useful for screening materials, comparing candidates, and understanding structure–property relationships.
Signature | ||||
|---|---|---|---|---|
file.cif→file.cif | Public | 42 | ||
file.cif→JSON | Public | 15 | ||
file.cif→file.json | Public | 84 | ||
file.cif→JSON | Public | 2 | ||
file.cif→JSON | Public | 187 | ||
file.cif→JSON | Public | 176 | ||
file.cif→2× file | Public | 2 | ||
file.cif→2× file | Public | 39 | ||
file.cif→file.json | Public | 4 | ||
file.cif→JSON | Public | 0 | ||
file.cif→JSON | Public | 2 |
Usage
553 calls