First of all:
I hope you have done KFe2As2 bulk first.
Since it contains Fe, it could be that it is magnetic (FM or AFM ? check
literature) and one should use runsp
Check out if a magnetic moment persists, this answers your question if
you should use run or runsp
Why do you initialize with
Dear all,I am doing the optimization with the surface slab of KFe2As2.When i use "run_lapw",it can be convergent with fc 20 in 21 cycles.And when i use "runsp_lapw",it doesnt converge in fc 20.I would like to know if spin polarization calculation is necessary for optimization.They both do the
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