DFT cell optimization

The registered cell-relaxation configuration uses fcc Al, PBE and GBRV ultrasoft pseudopotentials. Fermi occupations define the electronic Helmholtz free energy used for relaxation, while the calculation retains the cell, sampling and stress conditions.

Import an explicit periodic cell through CIF or the shared structure input. The workspace records volume, lattice vectors, free energy and stress along the optimization trajectory.

After relaxation, a new execution instance solves an independent single point at the final cell. Optimizer and final-check records retain separate inputs, convergence results and execution identities. Save, reopen or export both calculations as a linked workflow.

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