Full-potential, linearized augmented plane wave programs for crystalline systems

Abstract
In solids, linearized augmented plane waves (LAPW's) have proven to be an effective basis for the solution of the Kohn-Sham equations, the main calculational task in the local spin density approximation (LSDA) to density functional theory. The WIEN package uses LAPW's to calculate the LSDA total energy, spin densities, Kohn-Sham eigenvalues, and the electric field gradients at nuclear sites for a broad variety of space groups. Options include retention or om...

Title of program: WIEN
Catalogue Id: ABRE_v1_0

Nature of problem
Calculation of spin densities, total energy, Kohn-Sham energy bands, and electric field gradients at nuclear sites, for various local density approximations in a broad variety of crystalline space groups, with or without relativistic corrections, with the full potential or in the muffin-tin approximation.

Versions of this program held in the CPC repository in Mendeley Data
ABRE_v1_0; WIEN; 10.1016/0010-4655(90)90187-6
ABRE_v2_0; wien-speedup; 10.1016/S0010-4655(99)00495-6

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
在固体体系中，线性化缀加平面波（linearized augmented plane waves, LAPW）已被证实为求解科恩-沈吕九方程（Kohn-Sham equations）的高效基组方法，而科恩-沈吕九方程是密度泛函理论（density functional theory）局域自旋密度近似（local spin density approximation, LSDA）中的核心计算任务。WIEN软件包采用LAPW方法，可针对各类空间群体系，计算LSDA框架下的总能量、自旋密度、科恩-沈吕九本征值以及核位点处的电场梯度。其可选配置包含保留或省略……

程序名称：WIEN
目录编号：ABRE_v1_0

问题属性
针对各类晶体空间群中的多种局域密度近似模型，可计算自旋密度、总能量、科恩-沈吕九能带以及核位点处的电场梯度；支持开启或关闭相对论修正，可采用全势（full potential）方案或muffin-tin近似（muffin-tin approximation）方案开展计算。

存放在Mendeley数据集中的CPC库内的该程序版本：
ABRE_v1_0；WIEN；10.1016/0010-4655(90)90187-6
ABRE_v2_0；wien-speedup；10.1016/S0010-4655(99)00495-6

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018年）