Improving the efficiency of FP-LAPW calculations. M. Petersen, F. Wagner, L. Hufnagel, M. Scheffler, P. Blaha, K. Schwarz.

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
Programming language used: Fortran
Computer: IBM RS/6000

Other versions of this program:

 Cat. Id.  Title                             Ref. in CPC
 ABRE      WIEN                               59(1990)399                    

Nature of physical problem:
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).


 [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,      
 [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).