[Wien] XCrysDen

[Gavin Abo]

I just tried and the xcrysden semishared binary package successfully ran 
on openSUSE 15.0 installed on a USB stick. So I would expect a full 
openSUSE install to be no different.

The installation process was very similar to CentOS, Fedora, and Ubuntu 
[ http://www.democritos.it/pipermail/xcrysden/2017-December/001902.html ].

1. Went to: http://download.opensuse.org/distribution/leap/15.0/live/
2. Downloaded: openSUSE-Leap-15.0-GNOME-Live-x86_64-Snapshot20.21-Media.iso
3. Went to: https://rufus.akeo.ie/
4. Downloaded Rufus 3.1 Portable: rufus-3.1p.exe
5. Used Rufus to burn the above iso to a USB stick
6. Booted from the USB stick
a. Selected openSUSE Leap 15.0 GNOME Live
b. Connected to the Internet
7. Opened a terminal and performed the following:

linux at localhost:~> wget 
http://www.xcrysden.org/download/xcrysden-1.5.60-linux_x86_64-semishared.tar.gz
...
linux at localhost:~> tar xvf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz
...
linux at localhost:~> cd xcrysden-1.5.60-bin-semishared/scripts/
linux at localhost:~/xcrysden-1.5.60-bin-semishared/scripts> ./xcConfigure.sh
more: unknown option -more
Try 'more --help' for more information.
<Ignored more message above and below by pressing Enter>
    Please specify XCRYSDEN_SCRATCH directory (default: 
/home/linux/xcrys_tmp):
    Do you have a CRYSTAL package ([y]es/[n]o): n
    Is this correct ([y]es/[n]o): y
...
    Would you like to add xcrysden icon to the desktop ([y]es/[n]o): y
...
Then type: xcrysden

linux at localhost:~/xcrysden-1.5.60-bin-semishared/scripts> source ~/.bashrc
linux at localhost:~/xcrysden-1.5.60-bin-semishared/scripts> xcrysden

Your problem sounds very similar to this old post:

http://www.democritos.it/pipermail/xcrysden/2010-March/000778.html

However, I don't know how they solved it.

Though, I did encounter the same error of can't read "xcrys(platform)": 
no such variable seen at that old post, but that was using KDE 
(openSUSE-Leap-15.0-KDE-Live-x86_64-Snapshot20.21-Media.iso) instead of 
GNOME. Though, it seemed to work fine after following the advice in bug 
report [ https://bugzilla.redhat.com/show_bug.cgi?id=1043686 ], i.e.:

~]$ xrdb -load /dev/null
~]$ xrdb -query
~]$ xcrysden

However, in your post, it is not clear to me how you are running 
xcrysden on the cluster node.  VNC connection to a GUI desktop on the 
cluster?  Or are you X11 forwarding the display from the cluster to have 
it display on another system [ 
https://lists.freedesktop.org/archives/xorg/2011-April/052647.html , 
https://users.wfu.edu/natalie/s11phy752/lecturenote/PHY752lectLAPW.pdf 
]?  Sometime X11 forwarding works fine, but it many cases I found 
xcrysden to be very slow or hang doing X11 forwarding.  Thus, I usually 
preferred either the VNC connection or using xcrysden on my local box 
(where I would just transfer necessary WIEN2k files from the cluster to 
the local computer, then display it using xcrysden). For latter local 
using files from the cluster, it can take some work to figure out files 
are needed, but it is doable.  I gave somewhat of an example when I 
mentioned that case.struct, case.klist, case.clmdn, case.outputkgen, and 
case.output1up (are needed) in one case for displaying a fermi surface 
in xcrysden:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html

Hope that helps and good luck.

On 8/28/2018 5:29 PM, FonsPaul wrote:
>
> I have installed the latest stable version of OpenSuse, version 15 on 
> a node in a cluster and have found that the semi-shared binary I was 
> using of XCrystDen no longer works. When I attempt to run XCrysDen, I 
> see the splash window, but then an error window pops up without any 
> indications of what the error is. I then downloaded the sourcecode to 
> version 1.5 only to find that the make script is broken (it attempts 
> to download dependent libraries and the links seem to be broken). Has 
> anyone run into this problem before and is there a simple solution?
>

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