Harmonic Debye-Waller factors for cubic materials

Description

Title of program: DWB87 Catalogue Id: AATZ_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data AATZ_v1_0; DWB87; 10.1016/0010-4655(87)90041-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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