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Manuscript Title: Symmetrized program for calculating energy bands and electronic structure of solids.
Authors: V. Hoffstein, D.K. Ray, M. Belakhovsky
Program title: SYMMETRIZED APW
Catalogue identifier: ACMJ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 4(1972)361
Programming language: Fortran.
Computer: IBM 360/67.
Operating system: OS/360/67.
RAM: 109K words
Word size: 32
Keywords: Solid state physics, Band structure, Symmetrized augmented Plane wave method.
Classification: 7.3.

Revision history:
Type Tit le Reference
adaptation 0001 SYMMETRY AND BANDSTRUCTURE See below

Nature of problem:
The program calculates the energy bands and electronic structure of solids. It is written to include two different atoms per unit cell.

Solution method:
The method of calculation is the augmented plane wave method with the point group symmetry of the hamiltonian taken into account. The program includes subroutines dealing with the symmetry part of the band structure which have been described earlier Comp. Phys. Commun. 2(1971) 17 & 26. For simplicity and completeness they are repeated, slightly modified, in this deck.

Restrictions:
Limited to cubic lattices.

Running time:
9 s per point for a 3 by 3 SAPW matrix.

ADAPTATION SUMMARY
Manuscript Title: Symmetry and bandstructure.
Authors: J.Th.M. de Hosson
Program title: 0001 SYMMETRY AND BANDSTRUCTURE
Catalogue identifier: ACMJ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 10(1975)67
Programming language: Fortran.
Computer: CONTROL DATA CYBER 74.
Operating system: SCOPE 3.4.1 LEVEL 373.
RAM: 70K words
Word size: 60
Classification: 7.3.

Nature of problem:
The program ACMJ calculates the energy bands and electronic structure of cubic lattices with no more than two different atoms per unit cell.

Solution method:
The program was designed to run on an IBM computer and this adaptation converts it for use on CDC computers. The changes are also suitable for the program ACME. The method of calculation of the bandstructure is the Symmetry Augmented Plane-Wave method (SAPW) which makes use of the point group symmetry of the hamiltonian.

Restrictions:
Only for cubic lattices.

Running time:
For a 3X3 matrix eigenvalue problem calculated with ACJM: 17 s with the FTN-compiler and 12 s with the RUN-compiler.