Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] acku_v1_0.gz(7 Kbytes) | ||
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Manuscript Title: Parametrization of the band structure of F.C.C. crystals. | ||

Authors: C. Salustri | ||

Program title: BAPAR | ||

Catalogue identifier: ACKU_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 30(1983)271 | ||

Programming language: Fortran. | ||

Computer: HONEYWELL BULL 66/80. | ||

Operating system: GCOS. | ||

RAM: 22K words | ||

Word size: 36 | ||

Keywords: Band structure, Interpolation, Solid state physics. | ||

Classification: 7.3. | ||

Nature of problem:The program fits the energy bands of fcc crystals. | ||

Solution method:The method consists in treating the integrals contained in the Hamiltonian matrix as independent parameters. With a starting set of approximated values of these integrals, the program evaluates the eigenvalues of the Hamiltonian matrix and calculates the mean value of the difference between them and the energy values of the bands to be fitted. The user has to give a limit to this difference; the program modifies the parameters until this limit is reached, finding at the end of the iterations the "best estimate" set of parameters which fits the true band. | ||

Running time:60-70 s. |

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