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【推荐】一个优秀的免费的可视化软件VESTA
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估计有些朋友已经很熟悉这个软件，在这里再向那些不知道的朋友先介绍一下VESTA，下一个话题介绍如何用我自己编的fortran小代码提取vasp程序计算所得的CHARGCAR中的电荷密度或自旋密度，并用VESTA可视化，从而得到漂亮的三维或二维电荷密度图。 1. Inrtoduction VESTA is a 3D visualization program for structural models and 3D grid data such as electron/nuclear densities. Some of the novel features of VESTA are listed below. Deal with structural models and volumetric data at the same window. Support multiple tabs corresponding to files. Support multiple windows with more than two tabs in the same process. Deal with virtually unlimited number of objects such as atoms, bonds polyhedra, and polygons on isosurfaces (theoretical limit on 32bit operating system is 1,073,741,823) Support lattice transformation from conventional to non-conventional lattice by using matrix. The transformation matrix is also used to create superlattice and sublattice. Visualize interatomic distances and bond angles that are restrained in Rietveld analysis with RIETAN-FP. Transparent isosurfaces can be overlap with structural models. Isosurface can be colored on the basis of another physical quantity. Arithmetic operations among multiple volumetric data files. High quality smooth rendering of isosurfaces and sections. Export high-resolution graphic images exceeding Video card limitation. MUCH better performance than VICS and VEND. For example, bonds search speed in VESTA is several to thousands times faster than that in VICS. Algorithm for calculation of isosurface geometry is more than six times efficient than that in VEND. 2. Supported file formats Input Structure data VESTA format (*.vesta) VICS format (*.vcs) American Mineralogist Crystal Structure Database (*.amc) asse (*.asse) Chem3D CIF (Crystallographic Information File) CrystalMaker text file (*.cmt) CSSR (Crystal Structure Search and Retrieval) CSD/FDAT DL_POLY CONFIG FEFF input file GEOMETRY.OUT output by the EXCITING FP-LAPW Code ICSD (Inorganic Crystal Structure Database) ICSD-CRYSTIN MDL Molfile MINCRYST (Crystallographic Database for Minerals) MOLDA PDB (Protein Data Bank) Input file of RIETAN-FP (*.ins) Output file of RIETAN-FP (*.lst) WIEN2k (*.struct) XMol XYZ (*.xyz) F01 for SCAT and C04D for contrd MXDORTO/MXDTRICL FILE06.DAT, FILE07.DAT XTL file (*.xtl) Volumetric data PRIMA (*.pri; *.prim) MEED/PRIMA text data (*.den) Energy Band (*.eb) General volumetric-data format (*.?ed) Periodic volumetric-data format (*.grd) SCAT volumetric-data files (*.sca, *.scat) WIEN2k (*.rho) obtained with wien2venus.py WinGX 3D Fourier (*.fou) X-PLOR/CNX (*.xplor) Structure & volumetric data GAMESS input and 3D surface data files output by MacMolPlt Gaussian Cube format VASP XCrySDen XSF format Output Structure data Original format of VESTA (*.vesta) Chem3D CIF (Crystallographic Information File) DL_POLY CONFIG PDB (Protein Data Bank) Standard input file of RIETAN-FP (*.ins) XMol XYZ VRML P1 structure Fractional coordinates Input files of MADEL Volumetric data General volumetric-data format (*.3ed) Periodic volumetric-data format (*.grd) Graphic formats (raster image) BMP EPS JPEG JPEG 2000 PNG PPM RAW RGB (SGI) TGA TIFF Graphic formats (vector image) EPS PS SVG VESTA http://www.geocities.jp/kmo_mma/crystal/en/vesta.html  碳纳米管自旋密度2D效果图  碳纳米管自旋密度3D效果图 [ Last edited by wuchenwf on 2009-6-13 at 23:09 ] |
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