北京天演融智软件有限公司
使用期限:*许可形式:单机原产地:奥地利介质:下载适用平台:windows
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Wien2k 密度泛函理论计算固体的电子结构软件
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。
Wien2k包含很多Frotran90立程序,通过C-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)
Features and Calculated Properties
LDA, GGA, meta-GGA (libxc interface), LDA+U and EECE, orbital polarization, Hybrid-DFT
centro- or non-centrosymmetric cells (mode), all 230 spacegroups built in
spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling
sequential mode, k-parallel mode (without MPI, slow network with common NFS), massively parallel MPI mode (shared memory or Infiniband)
Energy bands and density of states
electron densities and spin densities, x-ray structure factors, potentials, STM and AFM simulations
Baders's "atoms-in-molecule" concept
total energy, forces, equilibrium geometries, structure optimization, elastic constants, molecular dynamics
Phonons, with an interface to K.Parlinski's PHONON or A. Togos Phonopy program
electric field gradients, isomer shifts, hyperfine fields, NMR chemical shifts, NMR Knight shifts
x-ray emission and absorption spectra, electron energy loss spectra
optical properties
fermi surfaces
Rydberg atomic units are used except internally in the atomic-like programs (LSTART and LCORE) or in subroutine outwin (LAPW1, LAPW2), where Hartree units are used. The output is always given in Rydberg units.
General considerations
In its general form the LAPW method expands the potential in the following form
Wien2k 密度泛函理论计算固体的电子结构软件
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、**精细场
自旋较化(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,轨道较化
中心和非中心对称的细胞,内置230个空间群
We proudly announce that the
3000th license of WIEN2k
was granted free of charge to
Dr. Daniel Ion Bilc, Babeș-Bolyai University, Romania
We would also like to take the opportunity to thank all WIEN2k users for their continuous interest and the lively discussions on the WIEN2k-mailinglist. In particular we want to acknowledge all who have contributed to this package. This international cooperation is largely responsible for the success of WIEN2k.
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