[Wien] Problem with k-vectors in "filename. spaghetti_ene"
The first three columns of "filename.spaghetti_ene" seem to represent the (kx,ky,kz) in the chosen path (by xcrysden) for band plot.However, they don't give the expected results. For example for a hexagonal structure, like MoS2,the angle Gamma-M-K is not 90 deg. Also Gamma-M is not equal to half of the reciprocal lattice vector a*. We appreciate any help. Best Regard Hosein ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] vec2old_lapw
You will probably find the "vec2old_lapw" executable (or rather, shell script) in the same directory as lapw2 etc. - what is special about it, is that it is one of a handful of tools that relies on /bin/tcsh to run it, while most use /bin/csh (on "most" linux systems, /bin/csh will be just a link to /bin/tcsh, but it could be that you have the original csh installed rather than its successor tcsh) -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] [not solved] regarding permission of Wien2k commands
My guess is you either changed the permissions of the directory (folder) where the wien executables are stored (normally these should have at least the "r" and the "x" in all the three groups following the "d", e.g. "drwxr-xr-x 71 root root 20480 2. Jan 2015 /opt/wien2k") or you trashed the (access rights to) .profile or .bashrc in your home directory where you had set the executable search PATH variable to include the wien directory (the export WIENROOT=/opt/wien2k; export PATH=$PATH:$WIENROOT etc.) In that case you can probably still invoke wien executables like "x" or "kgen" when you call them with their full installation path, e.g. /opt/wien2k/x instead of just "x" (on the other hand you might just want to tell us what actually happens when you try to run "any Wien2k commands" now ?) -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] About mailing list
There are things known and things unknown and in between are the doors. Jim Morrison, 1943 - 1971 Sorry, but I did never understood why there are questions possible where the answer is known before the question is asked Now I understand, it is just the repetition of a repetition. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von amina flower [sujuf...@live.fr] Gesendet: Freitag, 18. November 2016 19:35 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] About mailing list Hello I an a new subscriber, if I have any question where and how should I post it. Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] About mailing list
Hi.you can send it from your e-mail. regards. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 18 novembre 2016 19h30, amina flower a écrit : Hello, I am a new subscriber to the mailing list of Wien2k, where should I post my question if I have any ? Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] About mailing list
Hello I an a new subscriber, if I have any question where and how should I post it. Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] About mailing list
Hello, I am a new subscriber to the mailing list of Wien2k, where should I post my question if I have any ? Best regards. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] vec2old_lapw
Dear Wien2k users.when i execute the Commandline: x lapw2 -p -up -qtl , on my PC with 04cpu. i got: % running LAPW2 in parallel mode calculating QTL's from parallel vectors vec2old_lapw: Command not found. LAPW2 END 0.1u 0.0s 0:01.24 20.1% 0+0k 27184+4448io 73pf+0w %% i saw that LAPW2 end ok with "vec2old_lapw: Command not found." please what is the problem and its solution?, notice that, i learned about that but i didn't solve that problem! i tried to run lapw2 and qtl separately and both finished ok: i mean: x lapw2 -p -up -qtl equivalent to x lapw2 -p -up and x qtl -p -up ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] regarding permission of Wien2k commands
Dear Bhamu, I fail to understand the problem. On 11/17/2016 08:33 AM, Dr. K. C. Bhamu wrote: > While playing with unix commands on my machine, I lost permission of all > Wien2k commands. Because of this I am not able to run any Wien2k commands. > > I am getting the following permissions for all commands: > > -rwxrwxr-x" . That combination of statements does not make sense. If you see the permissions you state, you have permission to “execute” that file (and so does every other user since the “a+x” bit is set). > How to get rid off this problem? If the problem is that you cannot run the commands, the reason is somewhere else. Post the error you are seeing. If the problem is that you set executable permissions on every file and want to reverse that, that is harder since you have to figure out which files “should” have that permission. Elias signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [not solved] regarding permission of Wien2k commands
17.11.2016 21:35, Dr. K. C. Bhamu wrote: I ran the chmod -R ugo+r,a+X * command in the Wien2k dir and the problem is still same: -rwxrwxr-x for all files. On Thu, Nov 17, 2016 at 01:03:48PM +0530, Dr. K. C. Bhamu wrote: > I am getting the following permissions for all commands: > -rwxrwxr-x" I have already wrote you that you have correct permissions! -rwxrwxr-x: - means it is a file (not directory) rwx the owner (you) has rights to read, write, execute rwx the group -"- r-x others have rights to read and execute, not to write So, again: what is your problem? Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html