Programs in Physics & Physical Chemistry
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|Manuscript Title: Harmonic Debye-Waller factors for cubic materials.|
|Authors: J.S. Reid|
|Program title: DWB87|
|Catalogue identifier: AATZ_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 46(1987)141|
|Programming language: Fortran.|
|Computer: HONEYWELL 66/80.|
|Operating system: GC0S8.|
|RAM: 38K words|
|Word size: 36|
|Keywords: Debye-Waller factors, Mean square, Vibrational amplitudes, Cubic materials, NACL structure, Diamond structure, Zincblende structure, Solid state physics, Lattice dynamics.|
Nature of problem:
Determination of the Deybe-Waller B factors (which are proportional to the mean square vibrational amplitudes of atoms) at any temperature using lattice dynamical eigendata. Also, for a shell model, to determine the X-ray Debye-Waller B values appropriate to motion of the shell.
The Brillouin zone is covered by a lattice of 8n**3 points, where there are n points from origin to zone boundary along . The analytic expression for the B value for each atom is evaluated from a minimum set of eigendata for the range of temperatures in the input list.
As supplied, the program is written for a face-centred-cubic material with any number of atoms per primitive unit cell; output format modifications are necessary if the number of atoms exceeds 8. Body- centred-cubic and simple cubic materials are handled by the replacement of one routine.
Depends on n**3. About 12 s for 26 temperatures, with n=10 and 2 atoms per unit cell.
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