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    <div class="moz-cite-prefix">Regarding Inputfile 1, keep in mind
      that you might have to increase the precision of the atomic
      positions as described in the post at the following link:<br>
      <br>
      <a class="moz-txt-link-freetext" href="http://qe-forge.org/pipermail/pw_forum/2006-August/079340.html">http://qe-forge.org/pipermail/pw_forum/2006-August/079340.html</a><br>
      <br>
      Regarding Inputfile 2, it seems like you can get XCrySDen to show
      the same structure as Inputfile 1 if you change ibrav from 7 to 6,
      nat from 6 to 12, and add the atomic positions for the other 6
      atoms (for a total of 12 atoms) in Inputfile 2.  Refer to the
      anatase.in file attached at the bottom of the post at the
      following link:<br>
      <br>
      <a class="moz-txt-link-freetext" href="https://www.mail-archive.com/pw_forum@pwscf.org/msg27155.html">https://www.mail-archive.com/pw_forum@pwscf.org/msg27155.html</a><br>
      <br>
      On 1/15/2016 11:48 PM, Suresh A wrote:<br>
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    <blockquote
cite="mid:CAE_UR+VrwTXMz93dM+gDOhah4y1CRscLdwNUjLML_BHqEyT7gw@mail.gmail.com"
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            <div>Dear Friends,<br>
            </div>
                              I have prepared primitive cell input file
            for quantum espresso.I have included those files below. The
            problem is XCRYSDEN shows two different structure for a same
            file where one is in crystal coordinates and other one in
            angstrom.<br>
            <br>
            Inputfile number 1: This file shows correct strucutre in
            XCRYSDEN<br>
            <br>
            <br>
             &amp;CONTROL<br>
                              title = 'TiO2' ,<br>
                        calculation = 'scf',<br>
                             outdir ='$TMP_DIR/'<br>
                             prefix = 'anatase',<br>
                         pseudo_dir = '$PSEUDO_DIR/',<br>
             /<br>
            <br>
             &amp;SYSTEM<br>
                              ibrav = 7,<br>
                          celldm(1) = 7.1356,<br>
                          celldm(3) = 2.51218,<br>
                                nat = 6 ,<br>
                               ntyp = 2 ,        <br>
                            ecutwfc = 30.0000000000 ,<br>
                            ecutrho = 300,<br>
                    <br>
            <br>
             /<br>
            <br>
             &amp;ELECTRONS<br>
               <br>
                           conv_thr = 1.0d-09,<br>
                   <br>
             /<br>
            ATOMIC_SPECIES<br>
             O  15.999  O.pw91-van_ak.UPF<br>
             Ti 47.867  Ti.pw91-nsp-van.UPF<br>
             ATOMIC_POSITIONS angstrom<br>
             Ti       0.000000000   0.000000000   0.000000000<br>
             Ti       0.000000000   1.888000000   2.371500000<br>
             O        0.000000000   0.000000000  -1.983097630<br>
             O        0.000000000   0.000000000   1.983097630<br>
             O        0.000000000   1.888000000   0.387796645<br>
             O        0.000000000   1.888000000   4.355203355<br>
             K_POINTS   automatic<br>
             4 4 4  0 0 0<br>
            <br>
            <br>
          </div>
          <i>Inputfile number 2:<br>
             &amp;CONTROL<br>
                                   title = 'anatase' ,<br>
                             calculation = 'scf' ,<br>
                            restart_mode = 'from_scratch' ,<br>
                              pseudo_dir = '/home/suresh/GN2/',<br>
                                  outdir
            ='/home/suresh/Desktop/primitivecell/tmp/',<br>
                                  prefix = 'anatase' ,<br>
                                 tstress = .true. ,<br>
                                 tprnfor = .true. ,<br>
            <br>
                             <br>
                             <br>
             /<br>
             &amp;SYSTEM<br>
                                   ibrav = 7,<br>
                               celldm(1) = 7.153,<br>
                               celldm(3) = 2.513,<br>
                                     nat = 6,<br>
                                    ntyp = 2,<br>
                                 ecutwfc = 60 ,<br>
                        exxdiv_treatment = 'none' ,<br>
                             <br>
                                <br>
                                  <br>
             /<br>
             &amp;ELECTRONS<br>
            <br>
            <br>
             /<br>
             &amp;IONS<br>
                             <br>
                          <br>
             /<br>
             &amp;CELL<br>
                           <br>
            <br>
                           <br>
             /<br>
            ATOMIC_SPECIES<br>
               Ti   47.86700  Ti.pz-mt_fhi.UPF<br>
                O   15.99940  O.pz-mt_fhi.UPF<br>
            ATOMIC_POSITIONS (crystal)<br>
            Ti      0.0000000   0.0000000   0.0000000<br>
            Ti      0.0000000   0.5000000   0.2500000<br>
            O       0.0000000   0.0000000   0.2080000<br>
            O       0.0000000   0.0000000  -0.208000<br>
            O       0.0000000   0.5000000   0.4580000<br>
            O       0.0000000   0.5000000  -0.042000<br>
            K_POINTS automatic <br>
            4 4 2 1 1 1<br>
            <br>
          </i></div>
        <i>Will you please pointout where the problem i?<br>
        </i>
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                                  With Regards,<br>
                                </div>
                                <div style="text-align:right">A.Suresh,<br>
                                </div>
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                              <div style="text-align:right">Research
                                Scholar,</div>
                            </div>
                            <div style="text-align:right">Madurai
                              Kamaraj University,<br>
                            </div>
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                          <div style="text-align:right">Madurai.<br>
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