<div dir="ltr"><div><div>Dear All,<br></div>            Herewith I have included two primitive cell input file for anatase strucutre. Between them XCRYSDEN shows correct structure for file one where atomic positions are in angstrom unit and for another structure it shows wrong strucutre where atomic positions are  in relative crystal coordinate. Will you please point out where the problem is? And I am using xcrysden-1.5.60-semishared linux version.<br><br>input file1:<br><br> &CONTROL<br>                  title = 'TiO2' ,<br>            calculation = 'scf',<br>                 outdir ='$TMP_DIR/'<br>                 prefix = 'anatase',<br>             pseudo_dir = '$PSEUDO_DIR/',<br> /<br><br> &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> &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></div>INPUTFILE 2<br><div><br> &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> &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> &ELECTRONS<br><br><br> /<br> &IONS<br>                 <br>              <br> /<br> &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><br clear="all"><div><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>
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