[Wien] XCrySDen

[Gavin Abo]

Check your .bashrc that the XCRYSDEN_TOPDIR variable is defined 
appropriately for your installation of xcrysden.  For example, ensure 
that it is spelled correctly.


After performing


source ~/.bashrc


You should be able check if the variable got set with:


echo $XCRYSDEN_TOPDIR


If it looks set correctly to you, maybe you just need to kill and start 
w2web again:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html

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


Another last think you could try is an adjustment to the code file:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23149.html


Kind Regards,

Gavin

WIEN2k user


On 11/20/2024 5:03 PM, delamora wrote:
> Dear WIEN2k users;
> In October I sent a message;
> ---------------------------------------
> Now I have Linux Fedora 40 and I cannot use xcrysden 1.5
> -------------------------
> so I moved to Ubuntu and I followed the instructions in;
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf
> I have
> WIEN2k-18.1
> WIEN2k-24.1
> and both work fine except for XCrySDen relation with WIEN2k
> In the WIEN2k interface I see;
>
>  StructGenTM <http://localhost:7890/util/structgen.pl?SID=276917>
> initialize calc. <http://localhost:7890/exec/initlapw.pl?SID=276917>
> run SCF <http://localhost:7890/exec/scf.pl?SID=276917>
> single prog. <http://localhost:7890/exec/single.pl?SID=276917>
> optimize(V,c/a) <http://localhost:7890/exec/optimize.pl?SID=276917>
> mini. positions <http://localhost:7890/exec/min.pl?SID=276917>
>
> so the "view structure" does not appear, and in
>
> *Tasks <http://localhost:7890/navig.pl?SID=276917&tasks=0>*
> El. Dens. <http://localhost:7890/exec/rho.pl?SID=276917>
> (Electron Density)
> the command "Calculate density with xcrysden" does not appear
>
> I can open XCrySDen, for example in "Al" when I go to the command 
> "Open WIEN2k Struct File" I cannot put "Al.broyd1", I need to put 
> "Al.struct"
>
> So the connection of XCrySDen with WIEN2k is very limited in both
> WIEN2k-18.1
> WIEN2k-24.1
>
> Any suggestions?
>
> Saludos
>
> Pablo
>
>
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