[Wien] XCrySDen

[Peter Blaha]

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 <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 at zeus.theochem.tuwien.ac.at/msg01987.html>
> 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ 
> msg11246.html <https://www.mail-archive.com/ 
> wien at 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 <https://www.mail-archive.com/ 
> wien at 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 <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: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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