Harmonic Debye-Waller factors for cubic materials

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)

程序标题：DWB87
目录编号：AATZ_v1_0
功能说明：本程序可基于晶格动力学本征数据（lattice dynamical eigendata），计算任意温度下的德拜-沃勒B因子（Debye-Waller B factors，该因子与原子均方振动振幅呈正比）；针对壳层模型（shell model），还可求解适配于壳层运动的X射线德拜-沃勒B值（X-ray Debye-Waller B values）。
本程序收录于Mendeley数据的CPC（Computer Physics Communications）程序库中，版本信息包含AATZ_v1_0、DWB87以及对应文献DOI：10.1016/0010-4655(87)90041-5。
本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018）。