<div dir="ltr"><div><div>Dear All,<br></div>           I tried to get band strucuture for anatase primitive cell, but the band structure was wrong when compared to previous work. I got the following file using cif2cell program.<br> &CONTROL<br>                  title = 'TiO2' ,<br>            calculation = 'scf',<br>                 outdir ='/home/suresh/Desktop/prim/tmp/',<br>                 prefix = 'anatase',<br>             pseudo_dir = '/home/suresh/Desktop/prim/',<br>                   tstress = .true. ,<br>                     tprnfor = .true. ,<br><br> /<br><br> &SYSTEM<br>                  ibrav = 0,<br>                      A =    3.78450<br>                    nat = 6 ,<br>                   ntyp = 2 ,        <br>                ecutwfc = 80 ,<br>ecutrho = 500<br>             <br>        <br><br> /<br><br> &ELECTRONS<br>   <br>             <br>       <br> /<br>CELL_PARAMETERS {alat}<br>  1.000000000000000   0.000000000000000   0.000000000000000 <br>  0.000000000000000   1.000000000000000   0.000000000000000 <br>  0.500000000000000   0.500000000000000   1.257008851895891 <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   0.000000000000000   0.000000000000000   0.000000000000000 <br>Ti   0.750000000000000   0.250000000000000   0.500000000000000 <br> O   0.792000000000000   0.792000000000000   0.416000000000000 <br> O   0.542000000000000   0.042000000000000   0.916000000000000 <br> O   0.958000000000000   0.458000000000000   0.084000000000000 <br> O   0.208000000000000   0.208000000000000   0.584000000000000    <br>K_POINTS automatic <br>4 4 2 0 0 0 <br>is this file is correct? And can someone post here anatase primitive cell input file with ibrav=7.<br><br></div> Thanks in advance<br clear="all"><div><div><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>
</div></div></div></div></div>