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Manuscript Title: Calculation of the first derivatives of Madelung constants with respect to cell lengths.
Authors: H.D.B. Jenkins, K.F. Pratt
Program title: MADELUNG DERIVATIVES
Catalogue identifier: ACMO_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 13(1977)341
Programming language: Fortran.
Computer: B 6700.
Operating system: MASTER CONTROL PROGRAM.
RAM: 6K words
Word size: 48
Keywords: Solid state physics, Madelung constant, Madelung derivative, Bertaut method, Fourier transform, Complex ion, Self energy, Crystal structure.
Classification: 7.8.

Other versions:
Cat Id Title Reference
ACMU_v1_0 LATEN CPC 21(1980)257

Nature of problem:
To calculate the Madelung constant and its derivatives with respect to the cell lengths for the input crystal structure, in a charge dependent and charge independent form.

Solution method:
The Madelung constant is calulated by the use of the Bertaut approach. This is differentiated term by term to obtain the derivatives with respect to the cell lengths. Complex ions can be treated as entities having fixed geometry and if this is done their self energy may be calculated.

Restrictions:
The cut-off radius of the charge-density function must be chosen as cell length independent. If a Gaussian charge-density function is used and an overlap correction is required then derivatives will not be calculated.

Running time:
For sodium nitrite (NaNO2) with convergence to six decimal places -1000 s.