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/[email protected]/msg01987.html
https://www.mail-archive.com/[email protected]/msg11246.html
Another last think you could try is an adjustment to the code file:
https://www.mail-archive.com/[email protected]/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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