<div dir="ltr"><div>Thank you sir. The problem was with <font face="Times New Roman">XCRYSDEN_TOPDIR. Now solved. <br></font></div><div><font face="Times New Roman"><br></font></div><div><font face="Times New Roman">Thanking you</font></div><div><font face="Times New Roman"><br></font></div><div><font face="Times New Roman">Indranil<br></font></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 30, 2019 at 12:33 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</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">
<div bgcolor="#FFFFFF">
<p><font face="Times New Roman">In your .bashrc, check if you have:</font></p>
<p><font face="Times New Roman">XCRYSDEN_TOPDIR=/usr/share/xcrysden<br>
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden<br>
export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR</font></p>
<p>If not, you might try that. Make sure you kill and restart w2web
after making the change to .bashrc.</p>
<p>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 [
<a class="gmail-m_-2998139774174033876gmail-m_-4520092802410977067moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html</a>
].</p>
<p>However, you have to compile from source (xcrysden-1.5.60.tar.gz)
[ <a class="gmail-m_-2998139774174033876gmail-m_-4520092802410977067moz-txt-link-freetext" href="http://www.xcrysden.org/Download.html" target="_blank">http://www.xcrysden.org/Download.html</a> ,
<a class="gmail-m_-2998139774174033876gmail-m_-4520092802410977067moz-txt-link-freetext" href="http://www.xcrysden.org/doc/install.html#__toc__6" target="_blank">http://www.xcrysden.org/doc/install.html#__toc__6</a> ] if you want to
patch it:<br>
</p>
<p><a class="gmail-m_-2998139774174033876gmail-m_-4520092802410977067moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18004.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18004.html</a><br>
</p>
<div class="gmail-m_-2998139774174033876gmail-m_-4520092802410977067moz-cite-prefix">On 4/29/2019 11:11 PM, Indranil mal
wrote:<br>
</div>
<blockquote type="cite">
<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" target="_blank">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>
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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>
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> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>>>
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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>>
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> <br>
<br>
-- <br>
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Inst.Materials Chemistry<br>
TU Vienna<br>
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Austria<br>
+43-1-5880115671<br>
</blockquote>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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</blockquote></div>