BNDPKG. A package of programs for the calculation of electronic energy bands by the LCGO method

Published: 1 January 1978| Version 1 | DOI: 10.17632/x6wfsmrgb5.1
C.S. Wang, J. Callaway


Abstract Title of program: BNDPKG Catalogue number: ACXZ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: IBM 360/65; Installation: Systems Network Computer Centre Louisiana State University, Baton Range, Louisiana 70803, USA Operating system: OS/360 Program language used: FORTRAN IV High speed storage required: words 238 000 bytes + 176 000 bytes extended. No. of bits in a byte: 8 Overlay structure: none No. of magn... Title of program: BNDPKG Catalogue Id: ACXZ_v1_0 Nature of problem This program calculates self-consistent energy levels, wave functions and the density of states for cubic crystals with one atom per unit cell (simple cubic, body centered, or face centered) by expansion in a set of independent Gaussian orbitals. Versions of this program held in the CPC repository in Mendeley Data ACXZ_v1_0; BNDPKG; 10.1016/0010-4655(78)90003-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics