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[资源] 【推荐】一个优秀的免费的可视化软件VESTA

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
PDF
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 ]

24小时热门版块排行榜

[资源] 【推荐】一个优秀的免费的可视化软件VESTA

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