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Alphabetical list of topics

A

  • Abipy: How to use the Abipy python package
  • APPA: How to use the APPA post-processing tool for the analysis of molecular dynamics output files (trajectories)
  • Artificial: How to perform some artificial modifications of the physics
  • aTDEP: How to perform a Tdep calculation
  • AtomManipulator: How to manipulate atoms and groups of atoms to generate the set of atomic positions
  • AtomTypes: How to specify the types of atoms that form the system

B

  • Bader: How to perform a Bader analysis
  • Band2eps: How to plot phonon band structures
  • Berry: How to compute the polarisation and take into account a finite homogeneous electric field
  • BandOcc: How to specify bands and occupation numbers, for metals or insulators
  • BoundingProcess: How to bound a model in multibinit
  • BSE: How to perform a Bethe-Salpeter calculation of neutral excitation energies and dielectric function

C

  • ConstrainedDFT: How to perform calculation within constrained DFT
  • ConstrainedPol: How to optimize the geometry under constrained polarization
  • Control: How to control the flow of ABINIT
  • Coulomb: How to treat adequately the Coulomb interaction, especially in charged cells,
  • CrossingBarriers: How to calculate crossing barriers
  • CRPA: How to calculate the effective Coulomb interaction
  • crystal: How to specify a crystal, with atomic positions and symmetries

D

  • DFT+U: How to perform a DFT+U calculation
  • DeltaSCF: How to perform a Δ-SCF calculation of neutral excitations
  • DensityPotential: How to analyze the densities and potentials
  • Dev: How to modify ABINIT behaviour for developers
  • DFPT: How to generically perform DFPT calculations
  • DMFT: How to perform a DMFT calculation
  • DynamicsMultibinit: How to perform a molecular dynamics calculation with Multibinit

E

  • EffectiveMass: How to perform an effective mass calculation
  • EFG: How to calculate electric fields gradients and Mossbauer Fermi contact interaction
  • Elastic: How to compute elastic, piezoelectric and internal strain tensors from DFPT
  • ElPhonInt: How to compute the matrix elements of the electron-phonon interaction
  • ElPhonTransport: How to compute transport properties that are determined by the electron-phonon interaction (electrical resistivity, superconductivity, thermal conductivity)
  • ElecDOS: How to generate the electronic DOS and related topics
  • ElecBandStructure: How to generate the electronic band structure related topics
  • ExtFPMD: How to enable the Extended FPMD method for high temperature simulations

F

  • FileFormats: How to manage file formats, and the interfacing with other applications outside of the ABINIT organisation
  • FitProcess: How to fit the anharmonic part of a model in multibinit
  • ForcesStresses: How to tune the computation of forces and stresses
  • FrequencyMeshMBPT: How to define frequency meshes (on the imaginary and real axes) for MBPT calculations

G

  • GeoConstraints: How to constrain the geometry of the system in geometry optimization, molecular dynamics or searches
  • GeoOpt: How to perform a geometry optimization
  • Git: How to use git with Abinit
  • GSintroduction: How to build an input file for a ground state calculation
  • GW: How to perform a GW calculation, including self-consistency
  • GWls: How to perform a GW- Lanczos-Sternheimer calculation

H

  • Hybrids: How to use hybrid functionals

K

  • k-points: How to set parameters related to the electronic wavevectors (k-points)

L

  • LatticeModel: How to fit build a lattice model in Multibinit
  • LatticeWannier: How to build and run Lattice Wannier function Models
  • LWFModel: How to run dynamics based on lattice Wannier function model in Multibinit
  • LDAminushalf: How to perform a LDA-½ calculation
  • longwave: How to compute spatial dispersion properties with the longwave DFPT approach.
  • LOTF: How to use the Learn-of-the-flight feature

M

  • MagField: How to take into account an external magnetic field
  • MagMom: How to perform calculation with constrained atomic magnetic moments
  • MolecularDynamics: How to perform a molecular dynamics calculation
  • Macroave: How to perform macroscopic averages of the densities and potentials
  • multidtset: How to set parameters for a multi dataset calculation

N

  • nonlinear: How to compute Raman intensity, and the related electro-optic coefficients

O

  • Optic: How to compute linear and non-linear optical properties in the independent-particle approximation
  • Output: How to tune the output of computed quantities

P

  • parallelism: How to set parameters for a parallel calculation
  • PAW: How to set parameters for a PAW calculation
  • PIMD: How to perform a PIMD calculation
  • Planewaves: How to perform numerically precise calculations with planewaves or projector- augmented waves and pseudopotentials
  • Phonons: How to compute phonon frequencies and modes, IR and Raman spectra, Born effective charges, IR reflectivity …
  • PhononBands: How to compute phonon bands, density of states, interatomic force constants, sound velocity …
  • PhononWidth: How to compute the linewidth (or lifetime) of phonons, due to the electron-phonon interaction
  • PortabilityNonRegression: How to check for regressions.
  • positron: How to set parameters for a calculation with a positron in the system.
  • printing: How to print some useful quantities
  • PseudosPAW: How to master the use of norm-conserving pseudopotentials and PAW atomic data, and their consequences

Q

  • q-points: How to set parameters related to the phonon wavevectors (q-points) in DFPT calculations

R

  • RandStopPow: How to perform random stopping power calculation
  • Recursion: How to perform orbital-free calculations
  • RPACorrEn: How to calculate the RPA correlation energy

S

  • SCFControl: How to control the SCF cycle
  • SCFAlgorithms: How to select the SCF algorithm
  • SelfEnergy: How to compute the electronic self-energy (due to electron-electron interaction)
  • SmartSymm: How to use the symetry information to build the system from the irreducible part of the primitive cell
  • spinpolarisation: How to set parameters for a spin-polarized calculation
  • SpinDynamicsMultibinit: How to perform a spin dynamics calculation with Multibinit
  • STM: How to obtain a Scanning Tunneling Microscopy map
  • Susceptibility: How compute the frequency-dependent susceptibility matrix, and related screened interaction matrix, and inverse dielectric marix

T

  • TDDFT: How to perform time-dependent density-functional theory calculations of neutral excitation energies
  • TDepES: To to calculate the temperature dependence of the electronic structure
  • Temperature: How to compute vibrational free energy, entropy, specific heat, thermal expansion, as well as atomic temperature factors
  • TransPath: How to calculate transition paths
  • TuningSpeedMem: How to tune the speed and memory usage

U

  • Unfolding: How to unfold supercell band structures
  • UnitCell: How to specify the unit cell

V

  • vdw: How to use Van der Waals functionals
  • Verification: How to become convinced that results are numerically correct

W

  • Wannier: How to perform Wannier functions calculation
  • Wavelets: How to perform calculations on a wavelet basis

X

  • xc: How to set parameters related to the exchange and correlation functionals