Image Details
Caption: Figure A3.
DFT evolution of the total energy. (a) Total energy (in Ry) as a function of the plane-wave cutoff energy used in self-consistent field calculation. (b) Evolution of the total energy (in Ry) as a function of geometry optimization iteration steps, using 60 Ry as the cutoff energy.
© 2026. The Author(s). Published by the American Astronomical Society.