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Manuscript Title: Calculation of crystal potentials.
Authors: D.A. Papaconstantopoulos, W.R. Slaughter
Program title: CRYSTAL POTENTIALS
Catalogue identifier: ACID_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 7(1974)207
Programming language: Fortran.
Computer: CDC 6400.
Operating system: SCOPE.
RAM: 110K words
Word size: 60
Peripherals: magnetic tape.
Keywords: Solid state physics, Crystal potential, Band structure, Lowdin alpha-expansion, Cubic lattice, Muffin-tin potential, Fcc, Bcc, Nacl, Cscl, Hartree-fock-slater.
Classification: 7.3.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 23/02/77 See below

Nature of problem:
The program constructs crystal potential for band structure calculations.

Solution method:
A starting potential is constructed by a superposition of atomic charge densities by the Lowdin alpha-expansion and subsequent solution of Poisson's equation. A self-consistent potential is obtained by an iterative procedure in which the wave functions generated by an energy band calculation are used.

Restrictions:
The program is limited to cubic lattices.

Running time:
1 Atom - 10 s, 2 atoms - 25 s.

CORRECTION SUMMARY
Manuscript Title: Calculation of crystal potentials. (C.P.C. 7(1974)207).
Authors: D.A. Papaconstantopoulos, W.R. Slaughter
Program title: 000A CORRECTION 23/02/77
Catalogue identifier: ACID_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 13(1977)225
Classification: 7.3.