VESTA教程1.pdf

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1、VESTA教程v1.1前言VESTA是优秀的晶体建模工具，文档基于Win7-64位、VESTA3.3.8。更新：http://www.misaraty.com/110。misaratymisaraty@163.com2016.8.311目录前言.........................................................................1目录.......................................................................

2、..2下载.........................................................................3创建晶胞.....................................................................3导出600dpitif..............................................................5截取晶面......................................

3、...............................6调整晶胞边界.................................................................6查看unitcell中atomsnums..................................................7创建supercell...............................................................7设置真空层..............

4、.....................................................8参考.........................................................................92下载VESTA3.3.8下载。Win7-64位，直接解压打开即可，绿色免安装。创建晶胞si.cif下载，WyckoffRWGCrystalStructures1(1963)7-83在http://www.cryst.ehu.es/cgi-bin/cryst/programs/

5、nph-table，查找空间群序号，227。34导出600dpitif打开AdobeIllustratorCS6，5打开PhotoFiltre6.5.3，截取晶面调整晶胞边界6查看unitcell中atomsnums创建supercell7设置真空层若真空层为c1Å，z=h=(x+c1)/c1=28参考请大家交流一下VESTA软件的用法SurfaceslabswithVESTA如何从六角晶胞构建立方晶胞DrawingCrystalStructuresVESTA官方文档HowtoPrepareanInputFileforS

6、urfaceCalculations请教一个用vesta建超晶包的问题BuildingslabgeometriesforcatalysiswithVESTA9