<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. Here is my new input and it gives me following error,<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>                       <br>                       A = 10.117,<br>                       space_group = 206<br>                         nat = 3,<br>                        ntyp = 3,<br>                     ecutwfc = 30,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.D-8,<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      8b                       <br>   In2      24d     0.467            <br>    O1      48f       0.391   0.154   0.382    <br>K_POINTS automatic <br>  2 2 2   0 0 0 <br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"> Output error,<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         2<br>     from read_cards : error #         1<br>     wrong number of columns in ATOMIC_POSITIONS<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks<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 3:05 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 class="">>                        A = 10.117,<br>
>                        space_group = 206<br>
</span><span class="">> ATOMIC_POSITIONS crystal_sg<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>
<br>
</span>bixbyite?<br>
<br>
In1 8b<br>
In2 24d x<br>
O1  x y z<br>
(in newer versions, O1 48f x y z)<br>
Replace x,y,z with whatever applies. Or, find the obvious error in<br>
your data (the code works also with your syntax, provided input<br>
positions are correct).<br>
<span class=""><br>
> My output is giving symmetry which is not making any sense to me. I have<br>
> just pasted here initial outpu also it is giving 52 atom unit cell actually<br>
> it is 92 atom unitcell.<br>
<br>
</span>92? 48f+24d+8b=80 in the simple cubic cell, 40 in the bcc cell<br>
<div class="HOEnZb"><div class="h5"><br>
--<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">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br></div>