Advanced Tricks for Breaking Symmetry

[lizd]

I am trying to reproduce some prior results (albeit, calculated using a different ab-initio method) for a 2-primitive-cell supercell (8 atoms) of AFM(L11) Ru2MnSn showing:

1. Half-metallic behavior (a gap at the fermi level in one spin channel)
2. Asymmetry in the DOS for the two Mn atoms

While I can get an AFM solution (one Mn up, one Mn down, reasonable magnetic moments on each compared to experiment), I cannot for the life of me to get the DOS of Mn_up to look different from the spin-inverted DOS of Mn_dn, that is, my DOS plot is symmetric around the x-axis. The fact that I can get an AFM solution at all makes me think I've missed something more subtle.

I've tried:

1. ISYM = 2, 1, 0
2. Different MAGMOMs on the two Mn sites (MAGMOM = 6 -5 1 -1 -1 1 1 -1)
3. Breaking up the POSCAR to specify each site as a separate species (Mn Mn Ru Ru Ru Ru Sn Sn \n 1 1 1 1 1 1 1 1) and having multiple copies of each species' POTCAR in the input POTCAR

Am I missing anything else?

[support_vasp]

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