[xcrysden] Two questions from beginner

[Tone Kokalj]

On Mon, 2005-10-17 at 14:23 +0800, Chun Li wrote:
> Dear all,
>  
> I am a beginner of xcrysden, and I have the following two questions:
>  
> 1) I am trying to use this code to obtain the charge density in planes
> of my system. I can get the result of each plane through opening the
> XSF file and then the RHO grid. The question is how can I obtain the
> incorporated results of certain planes? That is, can I project the
> results of several planes on a single plane?

I guess what you want is to plot the density on some arbitrary plane,
say (111) plane, for example. Right? 

If you have a given XSF's 3D "datagrid", then you can only display the
basal planes (i.e. ab, ac, and bc planes). However, if you need an
arbitrary plane, then you should calculate the charge density on this
particular plane externaly, and after you saved this information in the
XSF's 2D-datagrid, you can plot it using xcrysden.

>  
> 2) I want to try the windows version of xcrysden, but after I
> installed cygwin and downloaded the compiled binary package, and
> after ./xcConfigure and . ~/.bashrc, when I ran ./xcrysden, the
> graphic interface cannot appear and the following lines appeared in
> the end:
>  
> ./xcrysden: line 129: /scripts/xcLib.sh: No such file or directory

The above line indicate you did not install xcrysden correctly. The
"XCRYSDEN_TOPDIR" is either undefined or is an empty string. The above
"/scripts/xcLib.sh" should be $XCRYSDEN_TOPDIR/scripts/xcLib.sh, where
$XCRYSDEN_TOPDIR point to your xcrysden root directory.

Did you really perform ./xcConfigure and . ~/.bashrc? If yes then you
might be using some csh (tcsh). In this case you should do: source
~/.csrhc.

Please check which file was modified by "./xcConfigure", i.e. after
running xcConfigure, do: ls -al $HOME

Regards, Tone