[Wien] 回复： Question in optimizing the position of a ferromagnetic material

[Lyudmila Dobysheva]

28.03.2024 11:13, harriron at sjtu.edu.cn wrote:
> In addition, scf will stop at cycle 40.In this case,what should i do.

If you make
runsp_lapw -h
or run_lapw -h
this outputs all the available parameters and defaults, in particular
-i NUMBER -> 	max. NUMBER (40) of iterations

So, you are to make -i 100 or how-many-you-want after run_lapw.

 > you mean i need to have a lower accuracy in minization?

Yes, he does.

Best wishes,
Lyudmila Dobysheva
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