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.

• 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 包含許多獨立的 FORTRAN90 程序，透過 C-shell 腳本聯繫在一起，利用密度泛函來計算電子結構的計算軟體。您可以通過輸入很短的專用命令或使用任何 WWW 瀏覽器和 w2web 界面運行 WIEN2k。

應用：

• 能帶和態密度
  
• 電子密度和自旋密度、X射線結構因素
  
• Baders的 "原子式分子" 的概念
  
• 總能量、力、平衡結構、結構優化、分子動力學
  
• 電場梯度、異構體位移、超精細場
  
• 自旋極化 (鐵磁或反鐵磁性結構)，自旋軌道耦合
  
• x射線的發射和吸收光譜、電子能量損失譜
  
• 光學性能
  
• fermi 表面
  
• LDA, GGA, meta-GGA, LDA+U, 軌道極化
  
• centro- or non-centrosymmetric cells，內置 230 個spacegroups
  

------------------------------------------------------------------------------------------------------------------------------