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Cygwin (For Windows only) and Xcrysden need to be installed for band

structure calculation and plotting. Cygwin is a virtual Linux platform on


Windows, from which you can connect to high-performace comupters.
Xcrysden is a plotting software which can plot crystal structure, Fermi
surface, etc.
Install cygwin (Windows users only):

You can get it from http://www.cygwin.com, near the bottom


there is a link that says Install or update now!
You'll get a choice of packages to install. Things not to miss:
emacs, pico, vi (these are text editors)
gnuplot (you might want to plot things)
openssh (need this to connect to severs)
all the X stuff (this is needed for graphics, i.e. plotting)
If you miss any packages, don't worry. You can install them
later
After installing, find and run xterm (C:\cygwin\Cygwin.bat).

Linux commands (skip this if you know already)


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pwd - view the name of the current directory you are in
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ls - list files and subdirectories in the current directory
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mkdir dir_name - make a new directory
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cd dir_name - change directory from current directory to
another.
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more file_name - view the content of a file
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cp file_1 file_2 - copy file_1 to file_2
To be able to run gnuplot or other plotting software from other
machines, you will need to run ssh as 'ssh -X'. The -X allows for
graphics to be sent back and forth.
.tar files are extracted using `tar xvf filename`, .tar.gz files are
extracted using `tar zxvf filename`
Install Xcrysden:
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Downloaditfromhttp://www.xcrysden.org/Download.html
PicktheversionappropriatetoyourOSanddownload.Itisconvenient
tousewgetDOWNLOAD_LINK
Ifyou'rerunninglinux,getthestaticallylinkedone,andfor
installationfollowthedirectionsin
http://www.xcrysden.org/doc/install.html
FollowtheinstructionsunderAbitlongerinstallation
instructions.It'simportantthatyourunthexcConfigure
scriptandthatyousource.bashrcor.cshrcfileafteryou're

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done
Underwindows,itrequiresCYGWIN.Downloaditandextract
itthe.tarfile.Followthesameinstructionofinstallation.
Youcancheckifitissuccessfullyinstalledbytyping
xcrysdenandcheckingitstartsornot.
Xcrysdenexamples:

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Downloadhttp://www.qtp.ufl.edu/~wu/HP_solidstate/FeO2.tar.gz
UnpackitusingtarzxvfFeO2.tar.gz
Startxcrysden(youshouldjustbeabletotypeit)inthenewlycreateddirectory
GotoFileOpenStructureOpenXSFFileandopench.plot
YoushouldseeaboxwithalinearFeO2moleculeinit.Playaroundwiththe
varioussettings,trychangingthecolors,makingaxes,zoomin,etc.
GotoToolsDataGridandhitok.XcrySDenwillimportthechargedensity
OnTab1,haveXCplotanisosurface.Tryanumberofvalues.
Downloadhttp://www.qtp.ufl.edu/~wu/HP_solidstate/copper.tar.gz
Unpackitbytarzxvfcopper.tar.gz.Threefiles,copper.xsf,copper.bxsfand
Cu.dos.Copper.xsfcontaincrystalstructureandchargedensity.Repeat
plottingchargedensityoftheprevioussystem.
Copper.bxsfhasFermisurfaceinformation.LoadOpenBXSFFileand open
copper.bxsf. Hit OK for Fermi energy. And you can see that
Fermi energy only cross band number 6. So choose number 6,
and hit Selected, and you can see Fermi surface of copper.
Use gnuplot to plot DOS of copper by p Cu.dos u 1:2 w l . We
can see thatat Fermi energy (12.14 eV), DOS is not zero.

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Forsomethingmoreinteresting,tryplottingthedatafoundin
http://www.qtp.ufl.edu/~wu/HP_solidstates/ildos_3d_pm.xcrysden.This
istheFermileveldensityofstatesforBaFe2As2(asuperconductor)