[Wien] Antiferro calculation

[Peter Blaha]

The energies are NOT equal (they are similar). Use a very good k-mesh and 
large RKMAX and even a small E-difference becomes significant.
(If I remember correctly, Gd comes out "wrong" (compared to experiment) 
withing GGA.

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



                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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