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 initialization.
"Init_lapw -b -vxc 13 -ecut -10 -rkmax 9.5 -numk 100 -fermit 0.002"
"Init_lapw -b -vxc 13 -ecut -10 -rkmax 9.5 -numk 100 -fermit 0.002 -sp"
With regards.Harriron
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