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Manuscript Title: Improving the efficiency of FP-LAPW calculations.
Authors: M. Petersen, F. Wagner, L. Hufnagel, M. Scheffler, P. Blaha, K. Schwarz
Program title: wien-speedup
Catalogue identifier: ABRE_v2_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 126(2000)294
Programming language: Fortran.
Computer: IBM RS/6000.
Operating system: UNIX (AIX).
RAM: 64M words
Word size: 64
Keywords: Solid state physics, Crystal field, Density-functional, Theory, Linearized augmented, Plane wave method, Lapw, Supercell, Total energy, Crystals surfaces, Molecules.
Classification: 7.3.

Nature of problem:
For ab-initio studies of the electronic and magnetic properties of poly-atomic systems, such as molecules, crystals and surfaces.

Solution method:
The full-potential linearized augmented plane wave (FP-LAPW) method is well known to enable accurate calculations of the electronic structure and magnetic properties of crystals [2,3,4,5,6,7,8,9,10,11,12]. Within the supercell approach it has also been used for studies of defects in the bulk and for crystal surfaces.

Unusual features:
On IBM RS/6000 nodes part of the speedup was obtained by using an IBM specific library [1]. (See Long Write-up, section 4.4.1).

[1] http://www.rs6000.ibm.com/resource/technology/MASS/index.html
[2] J.C. Slater, Phys. Rev. 51 (1937) 846; Advances in Quantum Chemistry 1 (1964) 35.
[3] H. Bross, Phys. Kondens. Mater. 3 (1964) 119; Z. Phys. B 81 (1990) 233.
[4] T.L. Loucks, Augmented Plane Wave Method (Benjamin, New York, 1967).
[5] D.D. Koelling, J. Phys. Chem. Solids 33 (1972) 1335; D.D. Koelling and G.O. Arbman, J. Phys. F5 (1975) 2041.
[6] O.K. Andersen, Solid State Commun. 13 (1973) 133; Phys. Rev. B 12 (1975) 3060.
[7] E. Wimmer, H. Krakauer, M. Weinert and A.J. Freeman, Phys. Rev. B 24 (1981) 864.
[8] J.J.F. Jansen and A.J. Freeman, Phys. Rev. B 30 (1984) 561.
[9] L.F. Mattheiss and D.R. Hamann, Phys. Rev. B 33 (1986) 823.
[10] P. Blaha, K. Schwarz, P. Sorantin and S.B. Trickey, Comput. Phys. Commun. 59 (1990) 399.
[11] P. Blaha, K. Schwarz and R. Augustyn, WIEN93 (Technical University, Vienna, 1993); improved and updated UNIX version of the original copyrighted WIEN-code
[10] .
[12] D.J. Singh, Planewaves, pseudopotentials and the LAPW method (Kluwer Academic, Boston, 1994).