Of course you cannot "visualize" Al.broyd1 ????
I also do not understand what you mean by "pointing with the mouse to
..." ??
In any case, you can only view case.struct files (or *xcr files). And
xcrysden needs to "know" that it is a struct file, either on the command
line:
xcrysden --wien_struct case.struct or
xcrysden
open WIEN2k struct file .....
(see also xcrysden --help)
Do you see the "view structure" tab in w2web ???
Am 22.11.2024 um 18:04 schrieb delamora:
Thank you ,
I can open
---
XCrySDen
---
in a terminal, but when I try to open
---
Al.struct
---
I point with my mouse to
---
Al.broyd1
---
and I get this reply
---
error renaming "Al.xcr": no such file or directory
error renaming "Al.xcr": no such file or directory
while executing
"file rename -force $head.xcr xc_str2xcr.$system(PID)"
(procedure "wnOpenSFile" line 54)
invoked from within
"wnOpenSFile"
invoked from within
".menu.vmfile.menu.wien invoke active"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke active]"
(procedure "tk::MenuInvoke" line 50)
invoked from within
"tk::MenuInvoke .menu.vmfile.menu.wien 1"
(command bound to event)
---
so, instead of opening
---
Al.broyd1
---
it tries to open
---
Al.xcr
---
So, my feeling is that there is a problem in WIEN2k <=> XCrySDen
When I try to use WIEN2k-18.1 which worked well with Fedora, I get the
same problems.
Pablo
------------------------------------------------------------------------
Thank for your reply,
------------------------------------------------------------------------
*De:* Wien <[email protected]> en nombre de Gavin
Abo <[email protected]>
*Enviado:* miércoles, 20 de noviembre de 2024 09:36 p. m.
*Para:* [email protected] <[email protected]>
*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/[email protected]/
msg01987.html <https://www.mail-archive.com/
[email protected]/msg01987.html>
https://www.mail-archive.com/[email protected]/
msg11246.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 <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 <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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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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