4. Solvers & calculation types

LatticeMind drives three solver backends. A single project is bound to one solver — LatticeMind does not mix solver vocabularies within a project. The solver is inferred from your prompt (for example “Using NanoDCAL, …”) or set explicitly.

Solver	Status	Summary
RESCU	Primary, stable	Real-space / atomic-orbital Kohn–Sham DFT. The default and most thoroughly tested backend.
NanoDCAL	Experimental	LCAO quantum-transport solver. Two-probe devices, effective mass, complex bands, phonons, and ground-state properties. See NanoDCAL support (experimental).
VASP	Early, experimental	Plane-wave DFT for multi-stage workflows.

4.1. RESCU calculation types

LatticeMind supports the following RESCU calculations, and chains them automatically (for example SCF → DOS, or SCF → band structure):

Calculation	What you get
Self-consistent field (SCF)	Ground-state electron density and total energy; the foundation for most other steps.
Band structure	Electronic bands along a k-point path, with automatic high-symmetry path selection and band-gap extraction.
Density of states (DOS)	Total DOS, and projected/local DOS (PDOS/LDOS) via atomic orbitals.
Structural relaxation	Relaxed atomic positions (and cell), via steepest-descent or non-linear conjugate-gradient. The report gives the relaxed lattice parameters, the converged energy, and the force norm across iterations, so you can see whether the geometry actually settled.
DFT+U	Hubbard-corrected DFT for correlated systems (e.g. transition-metal oxides), with a curated U table.
DFPT phonons	Phonon band structures and DOS, and dielectric/IR/Raman response via density functional perturbation theory.
Magnetism	Spin-polarized (collinear) and non-collinear calculations, including spin-orbit coupling. A spin-polarized run reports the converged magnetic moment, total and per atom.
Alloys & defects	Deterministic alloy supercells and point-defect structures, including defect formation-energy workflows.

Note

You never write RESCU keywords yourself. LatticeMind selects the calculation type, parameters, and hand-offs, and renders the input decks. The generated inputs/*.input files are standard RESCU decks you can inspect, keep, and re-run.

4.2. How the solver is chosen

From your prompt. “Using NanoDCAL, run a transmission calculation…” binds the project to NanoDCAL; an unqualified DFT request uses RESCU by default.
Explicitly. Set the active solver for a project through the interface, or configure the default (see Settings & configuration reference).

4.3. Choosing between solvers

If you want to…	Use
Electronic structure, phonons, magnetism, defects of a bulk crystal	RESCU
Quantum transport through a two-probe device (transmission, I–V, conductance), effective mass, complex bands	NanoDCAL
A plane-wave cross-check or an existing VASP-based multi-stage workflow	VASP