28.03.2024 11:13, harri...@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
Dear Prof.Blaha,Thanks for your reply.The reason i use Rkmax 9.5 is that i use the method in Density Function Theory and Family of (L)Apw-methods to get a proper parameters.It is only 9.5 that can satisfy with 0.0001Ry accuracy.So you mean i need to have a lower accuracy in minization?In addition,
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
3 matches
Mail list logo
