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	Supported	LCAO quantum-transport solver. Two-probe devices — transmission, conductance, I–V, scattering states, AC response, thermoelectrics and photocurrent — plus effective mass, complex bands, phonons and ground-state properties. See NanoDCAL support.
VASP	Preview (beta)	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.
Surfaces & work functions	Symmetric slabs built from the parent crystal, with the surface cell, layer count and vacuum you ask for. The work function is read from the plane-averaged electrostatic potential and reported alongside the measured value for that surface. Ask for several slab thicknesses in one request to see how the work function converges with thickness.

Note

You do not need to 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