Skip Navigation Linkswien2k

​​​軟體資訊>化學程式軟體

​​

WIEN2k 電子結構計算軟體​​​

​​​​​wien2k_L.png

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

wien2k_UI01.png

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

​​