ABINIT - reference manual online
Ab initio atomic-scale simulation software.
NAME abinit - Ab initio atomic-scale simulation software SYNOPSIS 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 ba‐ sis. 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) . VERSION This man page is correct for the version 4.5 of ABINIT. SEE ALSO abinit.files(5) . You may also want to visit http://www.abinit.org/ for up-to-date information about ABINIT and its components. BUGS See the ABINIT known problems page for more details. COPYRIGHT Copyright (C) 2004-2014 ABINIT Group. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. NOTES This man page is part of the ABIDOC project, which aims at improving the conformance of the ABINIT documentation to the highest possible standards. If you would like to participate, please contact Yann Pouillon (see http://www.abinit.org/ for contact information).ABINIT(1)