[Wien] spin + SOC slab issue

[Peter Blaha]

It is not clear what you actually did. For sure you should not just 
modify case.inso.

You should rerun symmetso (or init_so) when changing the directions and 
accept the changes.

Most likely different symmetry operations will survive for the 2 cases.


Am 18.10.2024 um 16:05 schrieb pluto via Wien:
> Dear All,
> 
> I am calculating a slab with 44 atoms (22 inequivalent atoms). I have 
> two equivelent manganese atoms in the slab.
> 
> Space group discovered by sgroup is 164, it has inversion.
> 
> I run "instgen_lapw -ask" and I set Mn spin to u, and all other atoms to 
> "n" (other atoms are non-magnetic). I monitor this during the SCF cycle 
> by "grep :MM case.scf", and I am getting around 4.33 for the Mn moment, 
> a reasonable number.
> 
> The calculation is spin-polarized with SOC. During init_so_lapw I accept 
> changes made by symmetso.
> 
> I run two separate calculations with magnetization 001 and with 00-1. 
> This is set in case.inso. Energy (0.0001) and charge (0.001) is converged.
> 
> The two calculations give different eigenvalues, also at the Gamma 
> point. Differences are not tiny, they are of the order of 50 meV and 
> bands look slightly different. Correct me if I am wrong, but I think 
> this is not physical in this setup.
> 
> Could you please suggest what can be wrong and what can be checked.
> 
> Am I allowed to converge with M = 001, save_lapw, then re-run 
> init_so_lapw with M=00-1, and then re-run the SCF cycle with -NI? Or 
> should I always run M=00-1 from the scratch, that is on top of converged 
> non-SOC calculation?
> 
> Best,
> Lukasz
> 
> 
> 
> 
> 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at
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