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XCrySDen
来源: 作者: 发布时间:2014/10/22 9:14  点击数:5063 次 
 

软件名称XCrySDen

官方网址http://www.xcrysden.org/XCrySDen.html

中文介绍

XCrySDen是一款晶体和分子结构可视化程序,其运行方式为图形界面,操作十分方便。它可在GNU/LinuxMAC OSX (需要 X11) Windows (需安装CYGWIN)下安装和运行。

XCrySDen可直接读入GaussianCRYSTALPWscfWIEN2K的输出文件,如XYZ, PDB, XSF文件。配合脚本程序,XCrySDen也可读取VASPCASTEPSIESTA第一原理计算软件的输出文件。

XCrySDen的主要功能有:

  • 以多种模式展示晶体或分子的结构;
  • 旋转、平移、缩放晶体或分子;
  • 显示原子所受的力;
  • 显示晶胞和原胞,构建超胞;
  • 显示标量场的等值面,如电荷密度分布;
  • 显示Wigner-Seitz原胞和布里渊区,选择K点;
  • 显示费米面;
  • 显示能带图。

 

英文介绍

XCrySDen is a crystalline- and molecular-structure visualisation program. It facilitates a display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It also possesses some tools for analysis of properties in reciprocal space such as interactive selection of k-paths in the Brillouin zone for the band-structure plots, and visualisation of Fermi surfaces.

The graphical user interface of XCrySDen was especially developed to provide an easy to use and learn interface. It can visualise chemical structures for the following ab initio simulation software: GAUSSIAN, CRYSTAL, PWscf, WIEN2k, FHI98MD, VASP, SIESTA, ABINIT and CASTEP. 

It has the following basic functions: 

  • representation of molecular-models in several display modes (wireframe, sticks, ball-and-sticks, spacefill, ...)
  • display of forces acting on atoms
  • real time operations such as rotation, translation and zooming of displayed structure
  • contour-plane and isosurface representation of scalar fields
  • visualise the Wigner-Seitz cell and Brillouin-zone
  • k-path selection for band-structure calculations
  • visualization of Fermi surfaces
  • and more ...
 

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