Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] acmd_v1_0.gz(5 Kbytes)
Manuscript Title: Symmetry and band structure. I. Selection of reciprocal lattice vectors.
Authors: V. Hoffstein, O. Moller
Program title: SYMMETRY AND BAND STRUCTURE 1
Catalogue identifier: ACMD_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 2(1971)11
Programming language: Fortran.
Computer: IBM 360/50.
Operating system: 0S 360/50 WATFOR COMPILER.
RAM: 62K words
Word size: 32
Keywords: Solid state physics, Band structure, Symmetry, Symmetrized plane waves, Pseudopotential, Group theory.
Classification: 7.3.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 17/12/74 See below

Nature of problem:
The first section of a program to perform the symmetry part of band structure calculations. This part selects a symmetry adapted set of reciprocal lattice vectors.

Solution method:
Expansion of the wave function in terms of symmetrized plane waves.

Restrictions:
Limited to cubic lattices.

Running time:
3-7 minutes depending on the energy.

CORRECTION SUMMARY
Manuscript Title: Unpublished correction to selection of reciprocal lattice vectors.
Authors: V. Hoffstein, O. Moller
Program title: 000A CORRECTION 17/12/74
Catalogue identifier: ACMD_v1_0
Distribution format: gz
Classification: 7.3.