wien2k正版软件实用教程 正版软件
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关 键 词：wien2k正版软件实用教程
行 业：IT 软件 股票软件
发布时间：2021-02-24
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In order to improve upon the linearization (i.e. to increase the flexibility of the basis) and to make possible a consistent treatment of semicore and valence states in one energy window (to ensure orthogonality) additional (kn independent) basis functions can be added. They are called "local orbitals" (Singh 91) and consist of a linear combination of 2 radial functions at 2 different energies (e.g. at the 3s and 4s energy) and one energy derivative (at one of these energies):
Wien2k 密度泛函理论计算固体的电子结构软件
主要功能
定义结构（CIF文件导入、空间组支持、对称性检测）
初始化（半自动引导输入生成）
运行scf-cycle（同时或不同时优化原子位置）
计算一些参数（w2web中的Guided Tasks）
编写出版物（w2web中不支持，需要自己编写）
Order info
Papers
reg_user
Adding a new dimension to DFT calculations of solids ...
General remarks on WIEN2k
WIEN2k consists of many independent Fortran90 programs, which are linked together via C- scripts. You can run WIEN2k using any www-browser and the w2web interface, but of course more experienced users can run WIEN2k also from the command line.
The main tasks are:
Define your structure (cif-file import, spacegroup support, symmetry detection)
initialize (semi-automatic guided input generation)
run scf-cycle (with/without simultaneous optimization of atomic positions)
Calculate some properties ("Guided Tasks" in w2web)
write a publication (NOT yet supported in w2web, you must do it yourself)
You may get a first impression by browsing the "Quick-Start" section of our Usersguide.
where ul(r,El) is the (at the origin) regular solution of the radial Schroedinger equation for energy El (chosen normally at the center of the corresponding band with l-like character) and the spherical part of the potential inside sphere t $\dot u_l(r,E_l)$ is the energy derivative of ul taken at the same energy El. A linear combination of these two functions constitute the linearization of the radial function; the coefficients Alm and Blm are functions of kn (see below) determined by requiring that this basis function matches (in value and slope) the corresponding basis function of the interstitial region; $u_l$ and $\dot u_l$ are obtained by numerical integration of the radial Schroedinger equation on a radial mesh inside the sphere.
The main tasks are:
Define your structure (cif-file import, spacegroup support, symmetry detection)
initialize (semi-automatic guided input generation)
run scf-cycle (with/without simultaneous optimization of atomic positions)
Calculate some properties ("Guided Tasks" in w2web)
write a publication (NOT yet supported in w2web, you must do it yourself)
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