<div dir="ltr"><div>yes sir. still the problem is there. No issue sir I can manually see the structures. <br></div><div><br></div><div><br></div><div>Thanking you <br></div><div>Indranil<br> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Did you do the killing and restart of w2web ???<br>
<br>
Am 29.04.2019 um 14:24 schrieb Indranil mal:<br>
> By using the command line "xcrysden --wien_struct case.struct" I can see <br>
> the structures and the view structure button is also showing in w2web. <br>
> But When click on the view structure button "Requires X-Windows system <br>
> ... " message is coming.<br>
> <br>
> Thanking you<br>
> <br>
> Indranil<br>
> <br>
> On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha <br>
> <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> change into a directory where you have a case.struct file.<br>
> Can you open it using:<br>
> <br>
> xcrysden --wien_struct case.struct<br>
> <br>
> If yes, then xcrysden is properly installed. If you do not see the<br>
> view<br>
> structure button in w2web, you have to kill w2web and restart it again:<br>
> <br>
> ps -ef|grep w2web # this gives you the "PID" of w2web, a number on<br>
> the left side<br>
> kill PID #<br>
> <br>
> and repeat the ps command until you do not find w2web anymore. Then<br>
> start w2web again by typing:<br>
> <br>
> w2web<br>
> <br>
> Regards<br>
> <br>
> Am 26.04.2019 um 06:00 schrieb Indranil mal:<br>
> > I have followed your suggestion and it is working except the<br>
> xcrysden is<br>
> > not linked, can not view structures.<br>
> ><br>
> > dps@dps-lab:~$ whereis xcrysden<br>
> > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden<br>
> > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz<br>
> ><br>
> > XCRYSDEN_TOPDIR=/usr/share/xcrysden<br>
> > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp<br>
> ><br>
> > unable to edit the top directory. However I have installed<br>
> xcrysden from<br>
> > UBUNTU software library.<br>
> ><br>
> ><br>
> > Thanking you<br>
> ><br>
> > Indranil<br>
> ><br>
> ><br>
> > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha<br>
> > <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>>> wrote:<br>
> ><br>
> > I suggest that you first do only the sequential installation.<br>
> ><br>
> > For this (and for your hardware) you don't need mpi,<br>
> scalapack or elpa.<br>
> ><br>
> > Change into SRC_lapw0 and inspect the compile.msg file in<br>
> more detail.<br>
> > You may see more informative messages then what you posted.<br>
> ><br>
> > You can also recompile again simply by typing "make" in<br>
> SRC_lapw0.<br>
> ><br>
> > PS: If this was the only error in siteconfig after<br>
> compilation of all<br>
> > programs, it might be your libxc installation. (remove<br>
> -DLIBXC, and the<br>
> > corresponding includes and libraries in the Makefile of<br>
> SRC_lapw0.<br>
> ><br>
> > On 4/23/19 10:00 AM, Indranil mal wrote:<br>
> > > I am using a PC with intel i7 32GB RAM and 2TB HDD with<br>
> UBUNTU 18.04<br>
> > > LTS. I have installed OpenBLAS-0.2.20 and using GNU<br>
> FORTRAN and c<br>
> > > compiler and my settings for compiler/Linker , Libraries<br>
> are as<br>
> > followed<br>
> > ><br>
> > > Current settings:<br>
> > > O Compiler options: -ffree-form -O2<br>
> > -ffree-line-length-none<br>
> > > L Linker Flags: $(FOPT)<br>
> > > P Preprocessor flags '-DParallel'<br>
> > > R R_LIBS (LAPACK+BLAS): -llapack -lblas -lpthread<br>
> > > X LIBX options: -DLIBXC -I/opt/etsf/include<br>
> > > LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc<br>
> > ><br>
> > > I have installed FFTW3 and mpi but could not install ELPA<br>
> getting<br>
> > the<br>
> > > error " No usable BLACS found. If installed in a<br>
> non-standard place,<br>
> > > please specify suitable LDFLAGS and FCFLAGS as arguments to<br>
> > configure".<br>
> > > And that is why I did not configure the parallel computing.<br>
> > ><br>
> > > When I am trying to compile the getting the following<br>
> error and<br>
> > attached<br>
> > > the compile.msg file. Please help me to install WIEN2K in<br>
> my system.<br>
> > ><br>
> > > done.<br>
> > ><br>
> > > Compile time errors (if any) were:<br>
> > > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit<br>
> status<br>
> > > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1<br>
> > > SRC_lapw0/compile.msg:make: *** [seq] Error 2<br>
> > ><br>
> > > Thanking you<br>
> > ><br>
> > > Indranil<br>
> > ><br>
> > ><br>
> > > _______________________________________________<br>
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> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>>><br>
> > > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> > > SEARCH the MAILING-LIST at:<br>
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> > ><br>
> ><br>
> > --<br>
> ><br>
> > P.Blaha<br>
> > <br>
> --------------------------------------------------------------------------<br>
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060<br>
> Vienna<br>
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> > Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
> > WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
> > <br>
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> ><br>
> <br>
> -- <br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
> WWW:<br>
> <a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------</a><br>
> <br>
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> <br>
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671<br>
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</blockquote></div>