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    <div class="moz-cite-prefix">Hello Naseem,<br>
      <br>
      The problem you have is a lack of information. The spacegroup and
      stoichiometry still give you freedom through wyckoff positions to
      create a variety of structures.<br>
      <br>
      There are multiple avenues you can take. The first is to search
      the literature and databases (COD: <a class="moz-txt-link-freetext" href="http://www.crystallography.net">http://www.crystallography.net</a>
      and ICSD if you have access to it
      <a class="moz-txt-link-freetext" href="http://www.fiz-karlsruhe.com/icsd_home.html">http://www.fiz-karlsruhe.com/icsd_home.html</a>), though I did not
      immediately find anything of interest in COD. If you cannot find
      the structure then it becomes a different problem, rather than
      determining materials properties you will have to do structure
      prediction.<br>
      <br>
      Structure prediction is a discipline in itself (literature
      available) and can take a lot of time. If you know of similar
      compounds you may be able to base yourself on them as a starting
      point to reduce your search space, then try a few different
      configurations for the atoms, optimize your cells and see what is
      lowest in energy. <br>
      <br>
      Other more advanced methods are things like genetic algorithms
      where you try different structures then combine them and gradually
      converge to a candidate for the optimal structure. Software like
      USPEX exists for this but I don't think it has been used with
      wien2k, though interfacing with it should not be entirely
      impossible.<br>
      <br>
      Trying to get more details on what you might be looking for is
      going to be the first step either way.<br>
      <br>
      <br>
      Good luck,<br>
      <br>
      Michael Sluydts<br>
      <br>
      <br>
      <br>
      Naseem Hassan schreef op 4/07/2014 11:53:<br>
    </div>
    <blockquote
cite="mid:CAAKjmutEF1FH3yU6X1LUX4vVp7_aXmm8M8zs-aPvPECnYRL-gA@mail.gmail.com"
      type="cite">
      <div dir="ltr">
        <div>
          <div>
            <div>Thank You All.<br>
            </div>
            <br>
            I benefited from all of you on mailing list. You are
            absolutely right I should learn instead of spoon feeding. I
            can understand fully that experts are already handling the
            burden of below average questions. <br>
            <br>
            Inspite of all your recommendation I wish that someone
            should suggest a road map of topics that leads to solution
            of making new structure in WIEN2k. I see many emails on
            mailing list that suggest the similar kind of problem of
            making structure for a specific space group. I really wanted
            to learn this but always lost in multiple topics. Many of
            seniors to whom I know personally know can not solve this
            problem. Just suggesting, that it will beneficial for
            newcomers if someone can prepare a tutorial on this issue.
            We sometimes do not work on compounds just because we cannot
            make structure file in wien2k.<br>
            <br>
          </div>
          Best Regards<br>
        </div>
        Naseem<br>
        <div>
          <div>&nbsp; &nbsp; <br>
          </div>
        </div>
      </div>
      <div class="gmail_extra"><br>
        <br>
        <div class="gmail_quote">On Fri, Jul 4, 2014 at 1:16 PM, Juan
          Manuel Perez Mato <span dir="ltr">&lt;<a
              moz-do-not-send="true" href="mailto:wmppemam@lg.ehu.es"
              target="_blank">wmppemam@lg.ehu.es</a>&gt;</span> wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0
            .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div style="word-wrap:break-word">Please, learn some
              elementary crystallography in the International year of
              crystallography.
              <div>
                <br>
              </div>
              <div>regards,</div>
              <div>
                <div><span
style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-size:medium;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">
                    <div>
                      <br>
                    </div>
                    <div>J. Manuel Perez-Mato<br>
                      Fac. Ciencia y Tecnologia,<br>
                      Universidad del Pais Vasco, UPV<br>
                      48080 BILBAO,<br>
                      Spain<br>
                      <br>
                      tel. <a moz-do-not-send="true"
                        href="tel:%2B34%20946012473"
                        value="+34946012473" target="_blank">+34
                        946012473</a><br>
                      fax. <a moz-do-not-send="true"
                        href="tel:%2B34%20946013500"
                        value="+34946013500" target="_blank">+34
                        946013500</a><br>
***************************************************<br>
                    </div>
                    <div><br>
                    </div>
                  </span></div>
                <div>
                  <div>El 04/07/2014, a las 02:37, Naseem Hassan
                    escribi&oacute;:</div>
                  <br>
                  <blockquote type="cite">
                    <div dir="ltr">
                      <div>Dear Sir,<br>
                        <br>
                      </div>
                      <div>Every space group has some ideal positions.
                        From little experience in the past, I believe on
                        selecting 3 atoms in the start of structure
                        generation and assigning positions for three
                        atoms will give the primitive cell for this
                        space group. In this primitive cell other
                        positions appear automatically by Wien2k. Does a
                        space group has not ideal positions ?. I need
                        ideal positions for three atoms and then I will
                        relax the structure to actual positions for this
                        compound. Modeling a material is possible
                        without experimental results. I am hopeful that
                        you will propose some kind of solution. <br>
                        <br>
                      </div>
                      <div>Thank you<br>
                      </div>
                      <div>Best Regards<br>
                      </div>
                      <div>Naseem Hassan<br>
                      </div>
                      <div><br>
                        <br>
                      </div>
                    </div>
                    <div class="gmail_extra"><br>
                      <br>
                      <div class="gmail_quote">On Fri, Jul 4, 2014 at
                        1:22 AM, Peter Blaha <span dir="ltr">&lt;<a
                            moz-do-not-send="true"
                            href="mailto:pblaha@theochem.tuwien.ac.at"
                            target="_blank">pblaha@theochem.tuwien.ac.at</a>&gt;</span>
                        wrote:<br>
                        <blockquote class="gmail_quote" style="margin:0
                          0 0 .8ex;border-left:1px #ccc
                          solid;padding-left:1ex">Without atomic
                          positions one cannot create a structure.<br>
                          <br>
                          Am 03.07.2014 19:46, schrieb Naseem Hassan:<br>
                          <blockquote class="gmail_quote"
                            style="margin:0 0 0 .8ex;border-left:1px
                            #ccc solid;padding-left:1ex">
                            Dear Wien2k experts<br>
                            <br>
                            I am reporting this difficulty after going
                            through mailing list and<br>
                            literature review. Kindly guide how can I
                            generate structure file with<br>
                            the following information.<br>
                            <br>
                            Compound Formula: &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; V3S7Cl<br>
                            Space Group: &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; C mmm#65
                            Orthorhombic<br>
                            lattice parameters: &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;a=20.6 &nbsp;
                            b=3.8, c=3.9<br>
                            <br>
                            I need *general structure file* for this
                            compound I will try to remove<br>
                            error associated with RMTs and other
                            initializing parameters by my self.<br>
                            <br>
                            Alternatively,<br>
                            <br>
                            If I select 3 atoms in the structure
                            generation and I insert all the<br>
                            parameters as stated above then I just miss
                            the position of three atoms<br>
                            in the structure file. In order to fill the
                            positions I checked the<br>
                            wycoff psoitions from the Bilbao
                            Crystallographic server but I am unable<br>
                            to understand which position should I give.
                            *If this approach is<br>
                            correct* then kindly just *provide the
                            positions* which I can fill at<br>
                            least ideal positions for this kind of space
                            group so that I can fill<br>
                            and later on I will relax my structure to
                            get actual positons. Kindly do<br>
                            guide.<br>
                            <br>
                            Best Regards<br>
                            Naseem Hassan<br>
                            <br>
                            <br>
                            <br>
                            <br>
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                          </blockquote>
                          <br>
                          -- <br>
                          Peter Blaha<br>
                          Inst.Materials Chemistry<br>
                          TU Vienna<br>
                          Getreidemarkt 9<br>
                          A-1060 Vienna<br>
                          Austria<br>
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