[Wien] XCrySDen

[Gavin Abo]

When you close all terminals and open a new bash terminal, what command 
are you using to open it? For example, are you using just:


xcrysden


Or are you having to use something similar to:


/home/username/xcrysden-1.6.2


If the later, the first issue could be that xcrysden is not in your 
Linux environment's PATH.


In my Ubuntu instructions [1], xcrysden is installed with the apt 
package manager, which automatically adds it to the Linux environment.


If you have installed xcrysden yourself, such as with the source code 
tar.gz file, it could be that you need to add it yourself. For example, 
the Fedora example at [2] needed the following additional line added 
later in the .bashrc file:


export PATH=$PATH:$XCRYSDEN_TOPDIR


Once xcrydsen runs with only having to type "xcrysden" in the bash 
terminal, that environment needs loaded in w2web.  In order to do that, 
kill all w2web instances.  The easiest way to do that can be to restart 
(or shutdown then power up) the computer, or you could use the "kill" 
command [3].  Finally, when you run the "w2web" command in the terminal, 
it should load up the environment when it starts up as a new instance.  
If successful, that usually fixes the "view structure" as well as the 
xcrysden buttons for the electron density and bandstructure.


[1] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf

[2] http://www.democritos.it/pipermail/xcrysden/2021-April/002050.html

[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html


Kind Regards,

Gavin

WIEN2k user


On 11/25/2024 8:46 PM, delamora wrote:
> Professor Blaha,
> Thank you for your comments,
> Here I try to be more precise;
> You;
> Of course you cannot "visualize" Al.broyd1  ????
> ----
> *** When one opens XCrySDen in a terminal one touches
> "File", "Open WIEN2k ...", "Open WIEN2k Struct File"
> This opens the Al directory, then one points to any "Al.***" and it 
> opens "Al.struct"
> In my computer;
> If I point to "Al.struct" it opens this file and I can see the "Al" 
> structure, but if I point to any other file, it tries to open 
> "Al.xcr", therefore there is an error.
> ***
>
> You;
> Do you see the "view structure" tab in  w2web ???
> ----
> ***No, I cannot see it
> ***Also in
> *"Tasks <http://localhost:7890/navig.pl?SID=276917&tasks=0>*
> *El. Dens. <http://localhost:7890/exec/rho.pl?SID=276917> ("Electron 
> density plots")"*
> I do not see the XCrySDen line
> ***In "Bandstructure" there is no XCrySDen line
> ***
>
> As you can see there is something missing in the XCrySDen <=> WIEN2k 
> connection.
>
> Saludos
>
> Pablo
>
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