Plato: A localised orbital based density functional theory code

doi:10.1016/j.cpc.2009.08.006

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Plato: A localised orbital based density functional theory code

2009-12-01

S.D. Kenny *

Andrew P. Horsfield

DOI：10.1016/j.cpc.2009.08.006

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Abstract

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The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in Sankey and Niklewski (1989) [1] with extensions to allow high-quality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation. Program summary Program title: Plato Catalogue identifier. AEFC_v1_0 Program summary URL http://cpc.cs.qub.ac.uk/summaries/AEFC-v1-0.html Program obtainable from: CPC Program Library, Queen's University. Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 219974 No. of bytes in distributed program, including test data, etc.: 1821493 Distribution format: tar.gz Programming language: C/MPI and PERL Computer: Apple Macintosh. PC, Unix machines Operating system: Unix, Linux and Mac OS X Has the code been vectorised or porallelised?: Yes, up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 Extemal routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Nature ofproblem: Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces. Solution method: Localised orbital based density functional theory. Restrictions: Tight-binding and density functional theory only, no exact exchange. Unusual features: Both atom centred and uniform meshes available. Can deal with arbitrary angular momenta for orbitals, whilst still retaining Slater-Koster tables for accuracy. Running time: Test cases will run in a few minutes. large calculations may run for several days. (C) 2009 Elsevier B.V. All rights reserved.

Keywords:

Density functional theory

Localised orbitals

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