JDFTx PBE DFT 结构优化

Fixed-cell structure optimization alternates electronic self-consistency with atomic-position updates. The registered PBE configurations include H₂O and NH₄⁺ with isolated boundaries, and diamond Si and rocksalt MgO with periodic boundaries.

Each geometry step retains its converged electronic state, coordinates and atomic forces. Calculation settings specify the electronic residual and final-force thresholds; the result records the full optimization trajectory and its maximum atomic force.

Import or prepare an explicit three-dimensional structure, select charge, spin and sampling conditions, and follow the optimization in the workspace. Selected intermediate and final frames can be saved, exported or reused as new single-point inputs.

Method references: JDFTx: Software for joint density-functional theory · SG15 ONCV pseudopotentials · GBRV ultrasoft pseudopotentials · Mol2Mat browser-local JDFTx numerical validation