<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div></div><div>Hi,</div><div><br></div><div>Probably, nobody knows about this, as there is no way to use only the number and get a result. If you look at Int.Table of Crystallography (or Bilbao crystallographic website) you can see, there are also a number of symmetric positions for atoms in the unit cell. So, one should use not only space group number, and choose atomic positions, too. </div><div><br></div><div>In QE you should use all atomic positions, not only that specified in the Table. But, there is an effort by the group led by Dr. Layla M. who is going to apply this technique. Then you will be able to specify the space group number, irreducible atomic positions, which will give you all atomic positions in the unit cell. So, be patient and wait. Or implement for
yourself.</div><div><br></div><div>Bests,</div><div>Eyvaz. </div><div> </div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><br><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Payam Norouzzadeh <payam.norouzzadeh@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Sun, August 1, 2010 2:44:31 AM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] space
group number<br></font><br>
<div dir="ltr">Hello QE users<br><br>Does anyone know how can I use the space group number in input file for scf calculations?<br>Is there any example or sample file?<br><br>Best regards,Payam Norouzzadeh<br></div>
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