Re: [Wien] ICAMM2014 and WIEN2k workshop
Dear members, After installing XCrysden, and when I run, I see this message?? /home/ali13btf/Bureau/XCrySDen-1.5.17-bin-semishared/xcrysden: 160: .: Can't open /complete_path_to/XCrySDen-1.5.17-src-all/scripts/xcLib.sh Where is the problem?!Cordially Le Vendredi 17 janvier 2014 16h42, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit : Dear users, Please find included the first announcement of this years wien2k workshop, which will be held together with the ICAMM2014 conference in Nantes/France from 2. - 9. July 2014. I hope to see many of you there. Best regards -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] XCrySDen error
Dear members, After installing XCrysden, and when I run, I see this message?? /home/ali13btf/Bureau/XCrySDen-1.5.17-bin-semishared/xcrysden: 160: .: Can't open /complete_path_to/XCrySDen-1.5.17-src-all/scripts/xcLib.sh Where is the problem?!Cordially ___ 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] installation xrysden error
Dear members, during the installtion xcrysden when I put the command: make all I find this message?? make: *** No rule to make target 'all'. Stop. wher is the problem. cordially ___ 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] (no subject)
Hi Peter, what does this error mean : DSTART - Error Have a nice day!! ___ 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] how to derive at interstitial DOS for crystals?
What's the signification of this error : in cubic2-elastic C_setupc44: Command not found. chmod: impossible d'accéder à «CUBIC.job»: Aucun fichier ou dossier de ce type cordially Le Lundi 28 octobre 2013 1h15, Bing Zhou luxu...@yahoo.ca a écrit : Many thanks! Best wishes, Bing On Sun, 10/27/13, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] how to derive at interstitial DOS for crystals? To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, October 27, 2013, 10:49 AM In case.int you need to add the line n 1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(de) 22 N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 0 1 total # atom, case=column in qtl-header, label 1 1 Mo-tot 1 2 Mo-s 1 3 Mo-p 1 4 Mo-pz 1 5 Mo-px+py 1 6 Mo-d 1 7 Mo-dz2 1 8 Mo-dx2y2+dxy 1 9 Mo-dxz+dyz 1 10 Mo-f 2 1 S-tot 2 2 S-s 2 3 S-p 2 4 S-pz 2 5 S-px+py 2 6 S-d 2 7 S-dz2 2 8 S-dx2y2+dxy 2 9 S-dxz+dyz 2 10 S-f 3 1 interstitial On Sun, 27 Oct 2013, Bing Zhou wrote: Dear all, Could you please let me know how to get the interstitial DOS map for crystals? Thank you in advance! Bing ___ 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 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] error
I have this error ! error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: essai.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Can someone tell me please what's can i do?! thanks in advance ___ 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
