[Wien] Antiferro calculation

[Antoine Villesuzanne]

The ground state will have the lowest total energy. However, you may have to perform LDA+U calculations in some cases (e.g. (late) transition metal oxides or f-elements) to get the actual (experimental) ground state.
To our rather limited experience, Wien2k without LDA+U gives the correct ground state (FM or AFM) in most cases. In the case of copper oxides and/or frustrated systems, the agreement with experiment is much more elusive. 
If you find exactly the same energy for your FM and AFM calculations, it might be that both led to the same non-magnetic solution, or that the AFM calculation converged to the FM solution... Check carefully your outputs (:MMI...)
When the latter case happen, we either i) use runsp only, with the appropriate antiferromagnetic case.inst, or ii) use runafm for several iterations, then stop before the magnetic moments vanish, and complete convergence using runsp. 

Antoine Villesuzanne
ICMCB-CNRS
----- Original Message ----- 
  From: reza osaty 
  To: A Mailing list for WIEN2k users 
  Sent: Wednesday, January 04, 2006 4:15 PM
  Subject: [Wien] Antiferro calculation


  Dear wien2k users,

  How can we find that the ground state of a system is ferro or antiferro ? 
   for example  Etot can help us to find that which structure is the best . Is there any parameter to help us for finding the ground state (ferro or antiferro) ?
  For distinguishing magnetic ground state in Gd; we thought that Etot can help us but Etot in antiferro and ferro calculation are equal !
  Please help us .

  Thanks for your attention 


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