✦ LIBER ✦

Symmetrized program for calculating energy bands and electronic structure of solids

✍ Scribed by V. Hoffstein; D.K. Ray; M. Belakhovsky

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 714 KB
Volume: 4
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(72)90098-7

No coin nor oath required. For personal study only.

✦ Synopsis

Nature of the physical problem

Restrictions on the complexity of the problem The program calculates the energy bands and electronic Limited to cubic lattices. structure ofsolids. It is written to include two different atoms per unit cell.

Typical running time 9 seconds per point for a 3 by 3 SAPW matrix.

Method of solution

The method of calculation is the augmented plane wave Un usualfeatures of the program method with the point group symmetry of the hamiltonian None. taken into account. The program includes subroutines dealing with the symmetry part of the band structure which have References been described earlier [1,2]. For simplicity and completeness [1) V. Hoffstein and 0. Molle~, Computer Phys. Commun. they are repeated, slightly modified, in this deck.

2 (1971) 17.

[2] V. Hoffstein and 0. Mollet, Computer Phys. Commun.

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