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]/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 _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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