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Advanced Tricks for Breaking Symmetry

Posted: Tue Mar 07, 2017 6:59 am
by 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?

Re: Advanced Tricks for Breaking Symmetry

Posted: Thu Sep 12, 2024 6:55 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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