<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hi Paolo,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">The primitive cell of In2O3 (bixibite) containing 40 atoms works well. But I want to consider 80 atom unit cell, for that do I have to assume space_group =221?. Here is my input for the 40 atom primitive cell, <br> &CONTROL<br> calculation = 'relax' ,<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> <br> A = 10.137,<br> space_group =206,<br> nat = 3,<br> ntyp = 3,<br> ecutwfc = 33,<br> <br> /<br> &ELECTRONS<br> conv_thr = 1.D-6,<br> mixing_beta=0.5<br> /<br> &IONS<br>/<br>ATOMIC_SPECIES<br> In1 114.81800 In.pbe-dn-kjpaw_psl.0.2.2.UPF<br> In2 114.81800 In.pbe-dn-kjpaw_psl.0.2.2.UPF <br> O1 15.99900 O.pbe-n-kjpaw_psl.0.1.UPF <br>ATOMIC_POSITIONS crystal_sg<br>In1 8b <br>In2 24d 0.4668 <br>O1 0.3905 0.1529 0.3832 <br> <br>K_POINTS automatic <br> 2 2 2 0 0 0 <br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks and Regards,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br><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"><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 31, 2016 at 4:18 PM, 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">Hi Paolo,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thank you very much!. Now it is working without an error!. I got it.<br><br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Regards,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">University of Waterloo<br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 31, 2016 at 4:12 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>>> O1 x y z<br>
>> (in newer versions, O1 48f x y z)<br>
<br>
</span>*** IN NEWER VERSIONS ***. Your version is not new.<br>
<div><div>--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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