ABINIT (original) (raw)

Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

Abstract

ABINIT is a package whose main program allows 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, 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 simulation using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. In addition to the main ABINIT code, different utility programs are provided.

What's New?

Version 2.8.1 supports parallel runs on new resources at Purdue.

Version 2.8 supports serial runs via BOINC volunteer computing.

Version 2.7 includes bug fixes.
Version 2.6 includes LDA pseudopotential for Ce
Version 2.5 fixes a bug that caused the output files produced by parallel runs to have null characters.
Version 2.4 fixed some minor bugs.
Tool version 2.3 allows expert users to upload an input deck for the postprocessing tool ANADDB, for analyzing the derivative database to calculate the frequency dependent dielectric tensor components, piezoelectric tensor, etc. See the ANADDB page for more info on this tool.
Tool version 2.2 features ABINIT 6.12. Previously the tool ran version 5.4.

Guidelines for uploaded input files
This tool does some basic parsing of uploaded input files to determine, for example, which pseudopotentials to select and the size of the unit cell for output visualization. The parser is not quite as sophisticated as the ABINIT internal parser. In particular, typat lines with comments, like "typat 1 # Si" will cause problems, because the parser will try to find pseduopotentials for atom types "1", "#", and "Si". The parser also does not handle acell shortcut statements like "acell 5.43*3"; it expects the explicit lattice parameters "acell 5.43 5.43 5.43". Lastly, the parser expects to find the rprim vectors on separate lines, like
rprim 1 0 0
0 1 0
0 0 1
These three problems with the parser will be fixed in the future, but, for now, follow the guidelines above to avoid problems with uploaded input decks.

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ABINIT code, a common project of the Université Catholique de Louvain, Corning Incorporated, the Université de Liège, the Commissariat à l'Energie Atomique, Mitsubishi Chemical Corp. and the Ecole Polytechnique Palaiseau

Official site

Credits

This work was partially funded by NSF's Network for Computational Nanotechnology.

References

[1] X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan, "First-principles computation of material properties : the ABINIT software project", Computational Materials Science 25, 478-492 (2002).

[2] X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan, "A brief introduction to the ABINIT software package", Zeit. Kristallogr. 220, 558-562 (2005).

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