[Wien] XCrySDen

[delamora]

Thank for your reply,

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gabo13279 at gmail.com>
Enviado: miércoles, 20 de noviembre de 2024 09:36 p. m.
Para: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] XCrySDen


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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