# Main ABINIT code, "How to ?" documentation topics.

## Complete list.

This document lists the names of all "How to ?" documentation topics for the abinit package.

##### Copyright (C) 2016-2017 ABINIT group (FJ,XG)

### Alphabetical list of all "How to ?" documentation topics.

A.
Abipy [How to use the Abipy ABINIT post-processor]
APPA [How to use the APPA post-processing tool for the analysis of molecular dynamics output files (trajectories)]
Artificial modification of the physics [How to perform some artificial modifications of the physics]
Atom Manipulator [How to manipulate atoms and groups of atoms to generate the set of atomic positions]
Atomic Types [How to specify the types of atoms that form the system]

B.
Bader analysis [How to perform a Bader analysis]
Band2eps [How to plot phonon band structures]
Bands and occupations - Metal/insulators [How to to specify bands and occupation numbers, for metals or insulators]
Berry phase [How to compute the polarisation and take into account a finite homogeneous electric field]
Bethe-Salpeter calculations [How to perform a Bethe-Salpeter calculation of neutral excitation energies and dielectric function]

C.
Constrained RPA [How to calculate the effective Coulomb interaction]
ConstrainedPolarization [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,]
Crystal structure and symmetries [How to to specify a crystal, with atomic positions and symmetries]

D.
DeltaSCF [How to to perform a Δ-SCF calculation of neutral excitations]
DensityPotential [How to analyze the densities and potentials]
DFPT [How to generically perform DFPT calculations]
DFT+U [How to perform a DFT+U calculation]
DMFT [How to perform a DMFT calculation]

E.
Effective Mass [How to perform an effective mass calculation]
Elastic+Piezoelectricity [How to compute elastic, piezoelectric and internal strain tensors from DFPT]
ElecBandStructure [How to generate the electronic band structure related topics]
Electric fields gradients [How to calculate electric fields gradients]
Electron-phonon interaction [How to compute the matrix elements of the electron-phonon interaction]
Electron-phonon Transport [How to compute transport properties that are determined by the electron-phonon interaction (electrical resistivity, superconductivity, thermal conductivity)]
Electronic DOS [How to generate the electronic DOS and related topics]
Exchange-correlation [How to set parameters related to the exchange and correlation functionals]
External magnetic field [How to take into account an external magnetic field]

F.
For developers [How to modify ABINIT behaviour for developers]
Frequency meshes for MBPT [How to define frequency meshes (on the imaginary and real axes) for MBPT calculations]

G.
Geometry Constraints [How to constaint the geometry of the system in geometry optimization, molecular dynamics or searches]
Geometry Optimization [How to perform a geometry optimization]
Git [How to ]
Ground State- forces and stresses [How to to tune the computation of forces and stresses]
Ground State- introduction [How to build an input file for a ground state calculation]
GW calculations [How to perform a GW calculation, including self-consistency]
GW- Lanczos-Sternheimer [How to perform a GW- Lanczos-Sternheimer calculation]

H.
Hybrid functionals [How to use hybrid functionals]

I.

J.

K.
k-points [How to set parameters related to the electronic wavevectors (k-points)]

L.
LOTF [How to use the Learn-of-the-flight feature]

M.
Magnetic moment [How to perform calculation with constrained atomic magnetic moments]
Molecular Dynamics [How to perform a molecular dynamics calculation]
Multi datsets [How to set parameters for a multi dataset calculation]

N.
Non Linear calculations [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]
Phonon linewidth [How to compute the linewidth (or lifetime) of phonons, due to the electron-phonon interaction]
PhononBands [How to compute phonon bands, density of states, interatomic force constants, sound velocity ...]
Phonons+Dielectric [How to compute phonon frequencies and modes, IR and Raman spectra, Born effective charges, IR reflectivity ...]
PIMD [How to perform a PIMD calculation]
Planewaves [How to perform numerically precise calculations with planewaves or projector-augmented waves and pseudopotentials]
PortabilityNonRegression [How to ]
Positron [How to set parameters for a calculation with a positron in the system.]
Printing settings [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.
Random stopping power [How to perform random stopping power calculation]
Recursion method [How to perform orbital-free calculations]
RPA correlation energy [How to calculate the RPA correlation energy]

S.
SCFAlgorithms [How to select the SCF algorithm]
SCFControl [How to control the SCF cycle]
SelfEnergy [How to compute the electronic self-energy (due to electron-electron interaction)]
Smart Symmetrizer [How to use the symetry information to build the system from the irreducible part of the primitive cell]
Spin polarisation [How to set parameters for a spin-polarized calculation]
STM [How to obtain a Scanning Tunneling Microscopy map]
Susceptibility [How to 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]
Temperature [How to compute vibrational free energy, entropy, specific heat, thermal expansion, as well as atomic temperature factors]
Temperature dependence of the electronic structure [How to calculate the temperature dependence of the electronic structure]
Transition Paths [How to calculate transition paths]
TuningSpeed [How to tune the speed and memory usage]

U.
Unfolding band structures [How to unfold supercell band structures]
UnitCell [How to specify the unit cell]

V.
Van der Waals functionals [How to use Van der Waals functionals]
Verification [How to become convinced that results are numerically correct]

W.
Wannier functions [How to perform Wannier functions calculation]
Wavelets [How to perform calculations on a wavelet basis]