PROGRAM SUMMARY
Title of program:
wien-speedup
Catalogue identifier:
ADLP
Ref. in CPC:
126(2000)294
Distribution format: tar gzip file
Operating system: UNIX (AIX)
High speed store required:
64MK words
Number of bits in a word:
64
Number of lines in distributed program, including test data, etc:
112020
Keywords:
Solid state physics, Crystal field, Density-functional theory,
Linearized augmented, Plane wave method, LAPW, Supercell,
Total energy, Crystals surfaces, Molecules.
Programming language used: Fortran
Computer:
IBM RS/6000 ,
Other versions of this program:
Cat. Id. Title Ref. in CPC
Nature of physical problem:
ABRE WIEN 1990 59 399
For ab-initio studies of the electronic and magnetic properties of
poly-atomic systems, such as molecules, crystals and surfaces.
Method of solution
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 of the program
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).
References
[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