Two subroutines for calculating lattice sums and the distortion field due to a point force in hexagonal systems

Published: 1 January 1981| Version 1 | DOI: 10.17632/y4yjzg49fw.1
W. Maysenhölder


Title of program: HEXALAT Catalogue Id: ACKQ_v1_0 Nature of problem In solid state theory the calculation of lattice sums in a perfect as well as in a distorted lattice is frequently required. HEXALAT contains two subroutines which can be used for calculations of this kind in the case of hexagonal systems. The subroutine ARRANGE generates the coordinates of a roughly spherical arrangement of atoms occupying the regular sites of an hcp structure. The coordinates are all stored in one array and can be used for calculating lattice sums. The subroutine DISPL calcula ... Versions of this program held in the CPC repository in Mendeley Data ACKQ_v1_0; HEXALAT; 10.1016/0010-4655(81)90108-9 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