<div dir="ltr"><div><div><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 = &#39;TiO2&#39; ,<br>            calculation = &#39;scf&#39;,<br>                 outdir =&#39;$TMP_DIR/&#39;<br>                 prefix = &#39;anatase&#39;,<br>             pseudo_dir = &#39;$PSEUDO_DIR/&#39;,<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>nputfile number 2:<br> &amp;CONTROL<br>                       title = &#39;anatase&#39; ,<br>                 calculation = &#39;scf&#39; ,<br>                restart_mode = &#39;from_scratch&#39; ,<br>                  pseudo_dir = &#39;/home/suresh/GN2/&#39;,<br>                      outdir =&#39;/home/suresh/Desktop/primitivecell/tmp/&#39;,<br>                      prefix = &#39;anatase&#39; ,<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 = &#39;none&#39; ,<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><div><div><br><br><br><br><br><br><br><br><br><br><div>            <br clear="all"><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><div><div style="margin-left:40px;text-align:right">                  With Regards,<br></div><div style="text-align:right">A.Suresh,<br></div></div><div style="text-align:right">Research Scholar,</div></div><div style="text-align:right">Madurai Kamaraj University,<br></div></div><div style="text-align:right">Madurai.<br></div></div></div></div></div></div>
</div></div></div></div></div>