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Wien2k 17.1——量子化学软件

Wien2k使用密度泛函理论计算固体的电子结构。它基于键结构计算最准确的方案——完全势能(线性)增广平面波((L)APW)+局域轨道(lo)方法。在密度泛函中可以使用局域(自旋)密度近似(LDA)或广义梯度近似(GGA)。它已被近3000个用户组授权,在Google scholar上有大约12000个引用。

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Wien2k包含很多Frotran90独立程序,通过C-shell脚本连接到一起。您不仅可以在任何www-浏览器和w2web界面上运行Wien2k,也可以输入专门的短命令来运行。

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)


计算参数
能力带和态密度
电子密度和自旋密度、x射线结构因子
Baders的分子中的原子概念
总能量、力、平衡几何构型、结构优化、分子动力学
K.Parlinski's PHONON的接口Phonons
电场梯度、同质异能位移、超精细场
自旋极化(铁磁或反铁磁结构),自旋轨道耦合
x射线发射和吸收光谱,电子能谱
光学性质
费米表面
LDA, GGA, meta-GGA, LDA+U,轨道极化
中心和非中心对称的细胞,内置230个空间群


系统要求
The program is written in FORTRAN90 and runs under Unix on practically all platforms (Linux-PCs, IBM RS6000, HP, SGI, COMPAC-alpha, SUNs).
The most efficient platform changes rapidly with time, although we expect that the best price/performance ratio will also in future be some Linux PC based on an Intel architecture (for current benchmark tests click here ). Install the Intel ifort compiler + Intels mkl-libarary (there is a free non-commercial version at www.intel.com) or the goto-blas .
It requires at least 128 MB memory for small systems (to about 10 atoms per unit cell) or more for larger systems. At present we recommend a multicore CPU with 1-2GB memory / core and twice as much swap space (don't forget to configure the latter!). We have treated systems up to 100 atoms per unit cell on workstations with large memory (1-2 GB) and with more than 1000 atoms/cell on clusters with 64 - 1024 cores and fast network. 1 GB (or 10-1000GB for large cases) of disk space is required.
k-point parallelization is possible and highly efficient on a cluster of PCs (Gbit network is enough), provided a common NFS-file system is available and login (rsh or ssh) is configured properly.
A fine grain parallelization for a single k-point is also available. It requires fast communication (shared memory or fast networks (Infiniband), Gb Ethernet is not really sufficient), MPI, FFTW and Scalapack.
In order to use all options (including the graphical user interface or XCRYSDEN) the following public domain packages must be installed on your system: ghostview (+png support), gnuplot (+png support), acroread (or similar), graphical www-browser (Netscape), Perl.


The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. It has been licensed by more than 1500 user groups.

General remarks on WIEN2k
WIEN2k consists of many independent Fortran90 programs, which are linked together via C-shell scripts. You can run WIEN2k using any www-browser and the w2web interface, but also by typing short specialized commands.

The main tasks are:
Define your structure (cif-file import, spacegroup support, symmetry dedection)
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)

Calculated properties
Energy bands and density of states
electron densities and spin densities, x-ray structure factors
Baders’s "atoms-in-molecule" concept
total energy, forces, equilibrium geometries, structure optimization, molecular dynamics
Phonons, with an interface to K.Parlinski’s PHONON program
electric field gradients, isomer shifts, hyperfine fields
spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling
x-ray emission and absorption spectra, electron energy loss spectra
optical properties
fermi surfaces
LDA, GGA, meta-GGA, LDA+U, orbital polarization
centro- or non-centrosymmetric cells, all 230 spacegroups built in

WIEN2k-Computer requirements
The program is written in FORTRAN90 and runs under Unix on practically all platforms (Linux-PCs, IBM RS6000, HP, SGI, COMPAC-alpha, SUNs).
The most efficient platform changes rapidly with time, although we expect that the best price/performance ratio will also in future be some Linux PC (For current benchmark tests click here ). Install the Intel ifort compiler + Intels mkl-libarary (there is a free non-commercial version at www.intel.com) or the goto-blas .
It requires at least 128 MB memory for small systems (to about 10 atoms per unit cell) or more for larger systems. We recommend 512 (1024) MB memory and 1 (2) GB swap space (don’t forget to configure the latter!). We have treated systems up to 100 atoms per unit cell on workstations with large memory (1-2 GB). 1 GB (or more (10-100GB) for large cases) of disk space is required.
k-point parallelization is possible and highly efficient on a cluster of PCs (100 Mbit network is enough), provided a common NFS-file system is available and login (rsh or ssh) is configured properly.
A fine grain parallelization for a single k-point is also available. It requires fast communication (shared memory or fast networks, 100Mb Ethernet is not sufficient), MPI, FFTW and Scalapack.
In order to use all options (including the graphical user interface or XCRYSDEN) the following public domain packages must be installed on your system: ghostview (+png support), gnuplot (+png support), acroread (or similar), graphical www-browser (Netscape), Perl.

Graphical User Interface and User’s Guide
A user-friendly environment W2web ("WIEN to WEB") makes it easy to generate or adapt inputs for many applications. It also guides the user to perform various tasks (e.g. electron densities, DOS, etc.).
Interface to external visualization programs
The current version of the "WIEN to WEB" interfaces directly with the visuatization and rendering tool XCrysDen. You can render the structure, plot 2D and 3D electron densities, generate k-meshes and visualize Fermi-surfaces.
Balsac: A structure visualization package with high quality printout. External interface programs are included. VENUS: A structure visualization package + 3D charge density redering. It can read directly the WIEN2k-structure files. For charge density redering an additional python script from M.Arai is necessary. XYZ-Format: Interface program is available.