<div dir="ltr"><div><div><div>Dear All,<br></div>             I prepared input file for anatase, and choose ibrav=6. If I choose ibrav=7 for my input xcrysden shows different structure.  Anaatase has body centered  tetragonal lattice type but i choose ibrav=6. I want to  check whether my input is correct or not.I searched in google as well as in forum to how to choose ibrav and basics  of crystal structure, lattice type, primitive cell, etc., but i little bit confused with that. <br>
</div>My input file is<br> &CONTROL<br>                       title = 'anatase' ,<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = '/home/master/Desktop/bulkana/tmp/' ,<br>
                  pseudo_dir = '/home/master/espresso-5.0.1/pseudo/' ,<br>                      prefix = 'anatase' ,<br>                     tstress=.true,<br>tprnfor=.true.<br> /<br> &SYSTEM<br>                       ibrav = 6,<br>
                           A = 3.7845 ,<br>                           B = 3.7845 ,<br>                           C = 9.5143,<br>               cosAB = 0 ,<br>                       cosAC = 0 ,<br>                       cosBC = 0 ,<br>
                         nat = 12,<br>                        ntyp = 2,<br>                     ecutwfc = 50 ,<br>                     ecutrho = 200 ,<br>            exxdiv_treatment = 'none' ,<br>           <br> /<br>
 &ELECTRONS<br>conv_thr =  1.0d-8<br>    mixing_beta = 0.7<br> /<br> &IONS<br>                <br> /<br> &CELL<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       0.000000000   0.000000000   0.0000000<br>Ti       0.500000000   0.500000000   0.5000000<br>Ti       0.000000000   0.500000000   0.2500000<br>Ti       0.500000000   0.000000000   0.75<br>
O        0.000000000   0.500000000   0.0419<br>O        0.000000000   0.000000000   0.2081<br>O        0.500000000   0.500000000   0.2919<br>O        0.000000000   0.500000000   0.4581<br>O        0.500000000  -0.000000000   0.5419<br>
O        0.500000000   0.500000000   0.7081<br>O        0.000000000   0.000000000   0.7919<br>O        0.500000000   0.00000000   0.9581<br>K_POINTS automatic <br> 4 4 2   0 0 0<br><br></div> Thanks in advance. <br><div><br clear="all">
<div><div><div><div><div><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">
Project Fellow,<br></div></div><div style="text-align:right">Madurai Kamaraj University,<br></div></div><div style="text-align:right">Madurai.<br></div></div></div>
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