<div dir="ltr">Dear Manu Hedge, <div><br></div><div>I think that you are using Wyckoff positions. If you are using Wyckoff positions, I think you should use the space_group and change the crystal option in ATOMIC_POSITIONS to crystal_sg. </div><div><br></div><div>Sincerely,</div><div><br></div><div>Dae Kwang Jun</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 31, 2016 at 10:41 AM, Manu Hegde <span dir="ltr"><<a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hello QE Users,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I am trying to calculate band structure of bixbite indium oxide., but it is giving wrong symmetry operation, saying no symmetry found. Could anyone help me to overcome from this problem?. Here is my input data, <br><br> &CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = '/home/user/espresso-5.3.0/ino/' ,<br>                  pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,<br>                      prefix = 'inouc' ,<br>                   verbosity = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 3,<br>                       A = 10.117,<br>                         nat = 3,<br>                        ntyp = 3,<br>                     ecutwfc = 50,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.D-6,<br> /<br> <br>ATOMIC_SPECIES<br>   In1  114.81800  In.pbe-d-rrkjus.UPF<br>   In2  114.81800  In.pbe-d-rrkjus.UPF <br>    O1   15.99900  O.pbe-rrkjus.UPF <br>ATOMIC_POSITIONS crystal <br>   In1      0.250   0.250    0.250    <br>   In2      0.467   0.000    0.255<br>    O1      0.391   0.154    0.382   <br>K_POINTS automatic <br>  6 6 6   0 0 0 <br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks and Regards,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu Hegde<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">University of Waterloo<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Canada<br></div></div>
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