Hi, 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.
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. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Payam Norouzzadeh <[email protected]> To: pw_forum at pwscf.org Sent: Sun, August 1, 2010 2:44:31 AM Subject: [Pw_forum] space group number Hello QE users Does anyone know how can I use the space group number in input file for scf calculations? Is there any example or sample file? Best regards,Payam Norouzzadeh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100801/84eef4fc/attachment.htm
