<div dir="ltr"><div>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. <br></div><div><br></div><div>Thanking you <br></div><div><br></div><div>Indranil </div>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Apr 26, 2019 at 11:02 AM 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">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 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 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 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> <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, scalapack or elpa.<br>
> <br>
> Change into SRC_lapw0 and inspect the compile.msg file in 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 SRC_lapw0.<br>
> <br>
> PS: If this was the only error in siteconfig after compilation of all<br>
> programs, it might be your libxc installation. (remove -DLIBXC, and the<br>
> corresponding includes and libraries in the Makefile of 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 UBUNTU 18.04<br>
> > LTS. I have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c<br>
> > compiler and my settings for compiler/Linker , Libraries 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 getting<br>
> the<br>
> > error " No usable BLACS found. If installed in a 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 error and<br>
> attached<br>
> > the compile.msg file. Please help me to install WIEN2K in my system.<br>
> ><br>
> > done.<br>
> ><br>
> > Compile time errors (if any) were:<br>
> > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit 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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> <br>
> P.Blaha<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>
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-- <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> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</blockquote></div>