User guide

The user guide covers stable workflows that sit between the introductory examples and the detailed API reference.

• Complete Al 1 eV workflow
  • Confirming QM SCF convergence
  • SCF history regularization
  • Continuum energy cutoff
  • Checking for missing shallow levels
  • WS boundary and numerical geometry
• Aluminium KS-DFT versus Thomas–Fermi
  • Example and execution modes
  • What is plotted
  • Temperature sequence
  • Numerical record
• Exchange-correlation functionals
  • Installation
  • Citation and provenance
  • Selecting a model
  • GGA potential
  • Finite GGA core regularization
  • Current scope
• Aluminium static Rayleigh weight
• Carbon local-field-correction sensitivity
  • Why similar responses can give different potentials
  • Run the example
• Workflow results and portable NPZ files
  • Electronic structure
  • QOZ/HNC results
  • Portable access
  • Export profiles
  • Save and load
  • Portable species and pair axes
  • Native average-atom arrays
  • Bound levels and orbital densities
  • Metadata and discovery
  • API
• Parameter grids for interpolation
  • Install and run
  • Composition and numerical settings
  • Solver and output grids
  • Electron–ion potentials
  • HDF5 layout
  • Check completion before interpolation
  • Earlier HDF5 files
  • Python interface
• Use Otter pair potentials in LAMMPS
  • Which Otter potential is used?
  • Complete mixture example from physical inputs
  • Why charge_e=zbar is specified
  • In-memory and single-species inputs
  • Generated LAMMPS files
  • How \(g_{ab}(r)\) and \(S_{ab}(k)\) are obtained
  • Timestep and physical duration
  • Inspecting the active LAMMPS potential
  • Numerical checks before accepting a run
• Reproducing examples and benchmarks
  • Run the included Python script
  • The three download buttons
  • Batch recalculation
  • MD and other optional dependencies
  • Recorded website results