<div dir="ltr"><div><div><div>Hello All,<br></div>    I am new at QE, so please excuse the simplicity of my questions. I am working with bulk TiO2 anatase. I downloaded a cif, and then used Vesta to convert the data to xyz coordinates. However, I get the 31 atom unit cell instead of the primitive cell. In any case, I entered A and C values. I keep getting errors when I try to run the file. If anybody could help, I'd really appreciate it.<br></div>Thanks!<br></div>Safa<br><div><div><div><div><br><br>&CONTROL<br>                       title = anatase1 ,<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                  wf_collect = .true. ,<br>                      outdir = '/home/osboxes/qe/PWgui-5.2.1/' ,<br>                      wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' ,<br>                  pseudo_dir = '/home/osboxes/qe/mypseudo/' ,<br>                      prefix = 'anatasetry1' ,<br> /<br> &SYSTEM<br>                       ibrav = 7,<br>                           A = 3.73 ,<br>                           C = 9.37 ,<br>                         nat = 31,<br>                        ntyp = 2,<br>                     ecutwfc = 40 ,<br>                     ecutrho = 320 ,<br> /<br> &ELECTRONS<br>              conv_thr = 1.0d-8 ,<br>                 mixing_mode = 'plain' ,<br>             diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>   Ti   46.86700  Ti.blyp-sp-hgh.UPF <br>    O   15.99400  O.blyp-hgh.UPF <br>ATOMIC_POSITIONS angstrom <br>   Ti      0.000000000    0.000000000    0.000000000    <br>   Ti      0.000000000    0.000000000    9.370000000    <br>   Ti      0.000000000    3.730000000    0.000000000    <br>   Ti      0.000000000    3.730000000    9.370000000    <br>   Ti      3.730000000    0.000000000    0.000000000    <br>   Ti      3.730000000    0.000000000    9.370000000    <br>   Ti      3.730000000    3.730000000    0.000000000    <br>   Ti      3.730000000    3.730000000    9.370000000    <br>   Ti      1.865000000    1.865000000    4.685000000    <br>   Ti      0.000000000    1.865000000    2.342500000    <br>   Ti      3.730000000    1.865000000    2.342500000    <br>   Ti      1.865000000    0.000000000    7.027500000    <br>   Ti      1.865000000    3.730000000    7.027500000    <br>    O      0.000000000    0.000000000    1.874000000    <br>    O      0.000000000    3.730000000    1.874000000    <br>    O      3.730000000    0.000000000    1.874000000    <br>    O      3.730000000    3.730000000    1.874000000    <br>    O      1.865000000    1.865000000    6.559000000    <br>    O      0.000000000    1.865000000    4.216500000    <br>    O      3.730000000    1.865000000    4.216500000    <br>    O      1.865000000    0.000000000    8.901500000    <br>    O      1.865000000    3.730000000    8.901500000    <br>    O      1.865000000    0.000000000    5.153500000    <br>    O      1.865000000    3.730000000    5.153500000    <br>    O      0.000000000    1.865000000    0.468500000    <br>    O      3.730000000    1.865000000    0.468500000    <br>    O      1.865000000    1.865000000    2.811000000    <br>    O      0.000000000    0.000000000    7.496000000    <br>    O      0.000000000    3.730000000    7.496000000    <br>    O      3.730000000    0.000000000    7.496000000    <br>    O      3.730000000    3.730000000    7.496000000    <br>K_POINTS automatic <br>  2  2  1   1 1 1 <br><br></div></div></div></div></div>