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Anonymous

Is there an ABINIT tutorial for ferromagnetic materials?

Suppose that we have a lattice of which we want to examine ferromagnetic properties. Can abinit help? If so, how?

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    Fermin Fidel Herrera Aragón

    I liked your comment Mingda Li



    I carried out collinear ferromagnetic for FeCo alloy, and I find good results, but when I carried out for antiferromagnetic for same system I found this error message:



    chkinp: Checking input parameters for consistency, jdtset=   1.



     chkinp: ERROR -

      When nsppol==1 and nspden==2, at least one of the symmetry operations

      must be anti-ferromagnetic (symafm=-1), in order to deduce the spin-down density

      from the spin-up density.

      However, it is observed that none of the symmetry operations is anti-ferromagnetic.

      Action : Check the atomic positions, the input variables spinat, symrel, tnons, symafm.

               In case your system is not antiferromagnetic (it might be ferrimagnetic ...),

               you must use nsppol=2 with nspden=2 (the latter being the default when nsppol=2).



     



    Thanks for your help.

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    Mingda Li

    Hello of course Abinit can be helpful. It can calculate

    1.non-magnetic system by setting: nsppol=1,nspinor=1, nspden=1

    2. Collinear Ferromagnetism: nsppol=2, nspinor=1, nspden=2 which means spin density calculates up/down separately, and has two spin polarization, but no need of spinor for relativistic calculation.

    3. anti-ferromagnetic: nsppol=1,nspinor=1,nspden=2

    4. non-collinear magnetism: nsppol=1,nspinor=2,nspden=4

    5. S-L coupling: nsppol=1,nspinor=2,nspden=1 this means taking relativistic spinor wave function into account, while there is no total net spin.

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