[Wien] Problem with graphite space group

[Chandrika]

Hi Philippe,
Thanks for the suggestion. Graphite can have both space groups. But I could do the derivations with 194. Have'nt succeeded with 186.
Cheers,
Chandrika
  ----- Original Message ----- 
  From: Philippe Moreau 
  To: A Mailing list for WIEN2k users 
  Sent: Monday, June 26, 2006 3:42 PM
  Subject: Re: [Wien] Problem with graphite space group


  Chandrika a écrit :

    Hello Wien users,
    I am having a problem getting Wien working with my graphite structure. The graphite structure parameters (known values) are : 
    Hexagonal, Space group : 186, P63mc
    a, b = 2.456, c = 6.696
    The positions for atoms :
    Atom 1 : 0, 0, 0
    Atom 1 (position 2) : 0, 0, 1/2
    Atom 2 : 1/3, 2/3, 0
    Atom 2 (position 2) : 2/3, 1/3, 1/2
    RMT : 1.33 (default)
    After init_lapw, the outputsgroup file changes the space group to 194.
    Could anyone suggest how  I can get Wien to accept the correct space group and what did I do wrong? 
    Thank you for your help,
    Chandrika
  Hi Chandrika,
  graphite is space group 194
  see PDF n° 65-6212
  cheers
  Philippe

-- 
Dr. Philippe MOREAU

Maître de Conférences à l'Université de Nantes

Institut des Matériaux Jean Rouxel
Laboratoire de Chimie des Solides
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