Re: [Wien] octave3
Peter Blaha, Thanks a lot for help. I am glad having been able to edit the GaAs(110)-1x1 surface structure exactly as in published LEED investigations. John Rundgren On 09/24/2014 02:02 PM, Peter Blaha wrote: Apparently you have installed a csh (needed for all our *_lapw scripts), but not a tcsh. In most modern systems these are anyway the same. Solutions: a) Install a tcsh on your system b) fix the source code: In $WIENROOT/SRC_structeditor/bin search for all lines with tcsh: grep tcsh *.m It gives a list where tcsh occurs: savestruct.m:system(tcsh -c 'xncm ncmsymmetry -f tmpsave -nomm error.ncmsym' ); showstruct.m:# system(tcsh -c 'struct2dx -nomm -new -f s error.struct2dx', 1 , async); showstruct.m: system(tcsh -c 'xcrysden --wien_struct s.struct error.xcrysden', 1); showstruct.m:# system(tcsh -c 'xcrysden --wien_struct s.struct error.xcrysden', 1 , async); showstruct.m:# system(tcsh -c 'VESTA $PWD/s.struct error.VESTA', 1 , async); s You can ignore the commented lines, but need to edit savestruct.m and showstruct.m and replace tcsh by csh Please let me know if it works. I'll probably modify the sources for the next release. Regards On 09/24/2014 12:15 PM, John Rundgren wrote: Dear WIEN2k team, Problem with octave sshift: t1=loadstruct(GaAs.struct) t2=makeconventional(t1) t3=sshift(t2,1,[0.0 0.0 0.1]) sshift makes no operation and t3=t2. The full content of t2 and t3 are written out on the screen, so t3=t2 is easily seen. On the screen a diagnosis appears: octave:4 t3=sshift(t2,1,[0.0 0.0 0.1]) sh: 1: tcsh: not found cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory sh: 1: tcsh: not found cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory smultatom: no spgroup specified, sym. op. are generated showequivalent: no spgroup specified, sym. op. are generated warning: showequivalent: some elements in list of return values are undefined My WIEN2k is successfully installed with .bashrc. How can one get sshift going? Regards, John Rundgren ___ 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 -- Dr John Rundgren KTH Royal Institute of Technology, Theoretical Physics AlbaNova, SE-10691 Stockholm, Sweden phone 46-8-5537 8171, homepage http://theophys.kth.se/~jru ___ 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] octave3
Dear WIEN2k team, Problem with octave sshift: t1=loadstruct(GaAs.struct) t2=makeconventional(t1) t3=sshift(t2,1,[0.0 0.0 0.1]) sshift makes no operation and t3=t2. The full content of t2 and t3 are written out on the screen, so t3=t2 is easily seen. On the screen a diagnosis appears: octave:4 t3=sshift(t2,1,[0.0 0.0 0.1]) sh: 1: tcsh: not found cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory sh: 1: tcsh: not found cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory smultatom: no spgroup specified, sym. op. are generated showequivalent: no spgroup specified, sym. op. are generated warning: showequivalent: some elements in list of return values are undefined My WIEN2k is successfully installed with .bashrc. How can one get sshift going? Regards, John Rundgren ___ 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] octave3
Apparently you have installed a csh (needed for all our *_lapw scripts), but not a tcsh. In most modern systems these are anyway the same. Solutions: a) Install a tcsh on your system b) fix the source code: In $WIENROOT/SRC_structeditor/bin search for all lines with tcsh: grep tcsh *.m It gives a list where tcsh occurs: savestruct.m:system(tcsh -c 'xncm ncmsymmetry -f tmpsave -nomm error.ncmsym' ); showstruct.m:# system(tcsh -c 'struct2dx -nomm -new -f s error.struct2dx', 1 , async); showstruct.m: system(tcsh -c 'xcrysden --wien_struct s.struct error.xcrysden', 1); showstruct.m:# system(tcsh -c 'xcrysden --wien_struct s.struct error.xcrysden', 1 , async); showstruct.m:# system(tcsh -c 'VESTA $PWD/s.struct error.VESTA', 1 , async); s You can ignore the commented lines, but need to edit savestruct.m and showstruct.m and replace tcsh by csh Please let me know if it works. I'll probably modify the sources for the next release. Regards On 09/24/2014 12:15 PM, John Rundgren wrote: Dear WIEN2k team, Problem with octave sshift: t1=loadstruct(GaAs.struct) t2=makeconventional(t1) t3=sshift(t2,1,[0.0 0.0 0.1]) sshift makes no operation and t3=t2. The full content of t2 and t3 are written out on the screen, so t3=t2 is easily seen. On the screen a diagnosis appears: octave:4 t3=sshift(t2,1,[0.0 0.0 0.1]) sh: 1: tcsh: not found cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory sh: 1: tcsh: not found cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory smultatom: no spgroup specified, sym. op. are generated showequivalent: no spgroup specified, sym. op. are generated warning: showequivalent: some elements in list of return values are undefined My WIEN2k is successfully installed with .bashrc. How can one get sshift going? Regards, John Rundgren ___ 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 -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
