[Pw_forum] space group number

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sun Aug 1 14:59:35 CEST 2010


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.

Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

From: Payam Norouzzadeh <payam.norouzzadeh at gmail.com>
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 
Is there any example or sample file?

Best regards,Payam Norouzzadeh

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