ABINIT(1) | ABINIT(1) |
NAME¶
abinit - Ab initio atomic-scale simulation softwareSYNOPSIS¶
abinit < input file > log file
DESCRIPTION¶
abinit is an atomic-scale simulation software and is part of the ABINIT project.
ABINIT is a package the main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). By default abinit reads an info block from standard input and logs run-time messages to standard output, while writing the results of the simulation to a file specified in the info block. The format of this info block is described in abinit.files(5) .