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 <pbl...@theochem.tuwien.ac.at> 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 > > <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> > 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 > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto: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.at > > <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at > > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > > > -------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > 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 > > > > -- > -------------------------------------------------------------------------- > 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 WIEN2k: http://www.wien2k.at > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > 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