<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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          >      ><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>>> 
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          >      >   <br>
          >     
 --------------------------------------------------------------------------<br>
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          >      ><br>
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          >      > _______________________________________________<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>> 
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          -- <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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