Requires prior consultation with the developer
Tested on Linux-based clusters and parallel computers at the University of Tokyo, Nagoya University, and Tsukuba University, and the K supercomputer
Shoji Ishibashi (National Institute of Advanced Industrial Science and Technology),
General condensed systems, including metals, inorganic compounds, and organic compounds; their surface/interface systems; and systems comprising lattices with defects or impurities
|Physical quantities that can be computed||
Charge (spin) density, electron band dispersion, electron density of states, spontaneous polarization, electron state under electrostatic field, atomic scale permittivity distribution, energy and stress distribution, positron state and annihilation parameters, etc.
First-principles, PAW, LDA, LSDA: PZ-CA, GGA: PBE96, LDA+U, and GGA+U