[Pw_forum] About PWgui-4.0 and XCrySDen

[Tone Kokalj]

On Sat, 2008-05-31 at 10:30 +0800, Fan Yang wrote:
> 
> Dear everyone,
>  
>         I have two questions about the additional tools for
> espresso-4.0. First is the compilation of PWgui-4.0, namely, when
> executing ./pwui
> I got error message: Can't find package Itcl while executing.

PWgui (source package, i.e. the one available on-line) needs some
additional software, in particular: Tcl/Tk and Itcl/Itk/Iwidgets
(i.e. full names are [Incr Tcl]/[Incr Tk]/[Incr widgets]). 

For example, in Debian-based linux distributions this can be installed
by (as root or sudo):  apt-get install tcl tk itcl3 itk3 iwidgets4

Alternatively, you may use the standalone executable:

64 bit, linux:
http://www-k3.ijs.si/kokalj/pwgui/download/pwgui-linux-x86_64.zip

32 bit, linux:
http://www-k3.ijs.si/kokalj/pwgui/download/pwgui-linux-x86.zip


>  
>        The second is about XCrySDen, when runing espresso-4.0, it
> seems that only the initial structure could be displayed, while the
> subsequent configurations could not be imported. If I use the previous
> version, espresso-3.2.3, then everything goes well.

It is due to change in output format of QE-4.0. The version 1.4 cannot
handle it, but the "latest snapshot" can. If you use linux, you may try
this:

http://www.xcrysden.org/download/xc-latest-linuxPC-semishared.tar.gz


Regards, Tone
-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)