Thank you sir. The problem was with XCRYSDEN_TOPDIR. Now solved. Thanking you
Indranil On Tue, Apr 30, 2019 at 12:33 PM Gavin Abo <[email protected]> wrote: > In your .bashrc, check if you have: > > XCRYSDEN_TOPDIR=/usr/share/xcrysden > XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden > export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR > > If not, you might try that. Make sure you kill and restart w2web after > making the change to .bashrc. > > If that doesn't work, it may be easier to uninstall xcrysden with your > package manager (e.g. sudo apt remove xcrysden) and install the xcrysden > semishared binary package [ > https://www.mail-archive.com/[email protected]/msg17895.html > ]. > > However, you have to compile from source (xcrysden-1.5.60.tar.gz) [ > http://www.xcrysden.org/Download.html , > http://www.xcrysden.org/doc/install.html#__toc__6 ] if you want to patch > it: > > https://www.mail-archive.com/[email protected]/msg18004.html > On 4/29/2019 11:11 PM, Indranil mal wrote: > > yes sir. still the problem is there. No issue sir I can manually see the > structures. > > > Thanking you > Indranil > > On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha <[email protected]> > wrote: > >> Did you do the killing and restart of w2web ??? >> >> Am 29.04.2019 um 14:24 schrieb Indranil mal: >> > By using the command line "xcrysden --wien_struct case.struct" I can >> see >> > the structures and the view structure button is also showing in w2web. >> > But When click on the view structure button "Requires X-Windows system >> > ... " message is coming. >> > >> > Thanking you >> > >> > Indranil >> > >> > On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha >> > <[email protected] <mailto:[email protected]>> >> wrote: >> > >> > change into a directory where you have a case.struct file. >> > Can you open it using: >> > >> > xcrysden --wien_struct case.struct >> > >> > If yes, then xcrysden is properly installed. If you do not see the >> > view >> > structure button in w2web, you have to kill w2web and restart it >> again: >> > >> > ps -ef|grep w2web # this gives you the "PID" of w2web, a number >> on >> > the left side >> > kill PID # >> > >> > and repeat the ps command until you do not find w2web anymore. Then >> > start w2web again by typing: >> > >> > w2web >> > >> > Regards >> > >> > Am 26.04.2019 um 06:00 schrieb Indranil mal: >> > > I have followed your suggestion and it is working except the >> > xcrysden is >> > > not linked, can not view structures. >> > > >> > > dps@dps-lab:~$ whereis xcrysden >> > > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden >> > > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz >> > > >> > > XCRYSDEN_TOPDIR=/usr/share/xcrysden >> > > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp >> > > >> > > unable to edit the top directory. However I have installed >> > xcrysden from >> > > UBUNTU software library. >> > > >> > > >> > > Thanking you >> > > >> > > Indranil >> > > >> > > >> > > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha >> > > <[email protected] >> > <mailto:[email protected]> >> > <mailto:[email protected] >> > <mailto:[email protected]>>> wrote: >> > > >> > > I suggest that you first do only the sequential installation. >> > > >> > > For this (and for your hardware) you don't need mpi, >> > scalapack or elpa. >> > > >> > > Change into SRC_lapw0 and inspect the compile.msg file in >> > more detail. >> > > You may see more informative messages then what you posted. >> > > >> > > You can also recompile again simply by typing "make" in >> > SRC_lapw0. >> > > >> > > PS: If this was the only error in siteconfig after >> > compilation of all >> > > programs, it might be your libxc installation. (remove >> > -DLIBXC, and the >> > > corresponding includes and libraries in the Makefile of >> > SRC_lapw0. >> > > >> > > On 4/23/19 10:00 AM, Indranil mal wrote: >> > > > I am using a PC with intel i7 32GB RAM and 2TB HDD with >> > UBUNTU 18.04 >> > > > LTS. I have installed OpenBLAS-0.2.20 and using GNU >> > FORTRAN and c >> > > > compiler and my settings for compiler/Linker , Libraries >> > are as >> > > followed >> > > > >> > > > Current settings: >> > > > O Compiler options: -ffree-form -O2 >> > > -ffree-line-length-none >> > > > L Linker Flags: $(FOPT) >> > > > P Preprocessor flags '-DParallel' >> > > > R R_LIBS (LAPACK+BLAS): -llapack -lblas -lpthread >> > > > X LIBX options: -DLIBXC >> -I/opt/etsf/include >> > > > LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 >> -lxc >> > > > >> > > > I have installed FFTW3 and mpi but could not install ELPA >> > getting >> > > the >> > > > error " No usable BLACS found. If installed in a >> > non-standard place, >> > > > please specify suitable LDFLAGS and FCFLAGS as arguments >> to >> > > configure". >> > > > And that is why I did not configure the parallel >> computing. >> > > > >> > > > When I am trying to compile the getting the following >> > error and >> > > attached >> > > > the compile.msg file. Please help me to install WIEN2K in >> > my system. >> > > > >> > > > done. >> > > > >> > > > Compile time errors (if any) were: >> > > > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit >> > status >> > > > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 >> > > > SRC_lapw0/compile.msg:make: *** [seq] Error 2 >> > > > >> > > > Thanking you >> > > > >> > > > Indranil >> > > > >> > > > >> > > > _______________________________________________ >> > > > Wien mailing list >> > > > [email protected] >> > <mailto:[email protected]> >> > > <mailto:[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 >> > > > >> > > >> > > -- >> > > >> > > P.Blaha >> > > >> > >> -------------------------------------------------------------------------- >> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 >> > Vienna >> > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> > > Email: [email protected] >> > <mailto:[email protected]> >> > > <mailto:[email protected] >> > <mailto:[email protected]>> WIEN2k: >> http://www.wien2k.at >> > > WWW: http://www.imc.tuwien.ac.at/TC_Blaha >> > > >> > >> -------------------------------------------------------------------------- >> > > _______________________________________________ >> > > Wien mailing list >> > > [email protected] >> > <mailto:[email protected]> >> > <mailto:[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 >> > > >> > > >> > > _______________________________________________ >> > > 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 >> > > >> > >> > -- >> > >> -------------------------------------------------------------------------- >> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> > Email: [email protected] >> > <mailto:[email protected]> WIEN2k: >> http://www.wien2k.at >> > WWW: >> > >> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- >> > >> > >> > _______________________________________________ >> > 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 >> > >> > >> > _______________________________________________ >> > Wien mailing list >> > [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 >> > >> >> -- >> Peter Blaha >> Inst.Materials Chemistry >> TU Vienna >> Getreidemarkt 9 >> A-1060 Vienna >> Austria >> +43-1-5880115671 >> > _______________________________________________ > Wien mailing list > [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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