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, scf will stop at cycle 40.In this case,what should i do.
Best wishes!
Harriron
发自我的手机
-------- 原始邮件 --------
发件人： Peter Blaha <peter.bl...@tuwien.ac.at>
日期： 2024年3月28日周四 下午2:49
收件人： wien@zeus.theochem.tuwien.ac.at
主 题： Re: [Wien] Question in optimizing the position of a ferromagnetic
material
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 RKMAX=9.5 ??? This is not necessary but
slows down the calculations by a factor of up to 100 !!!
Use: init -prec 1 (for a reasonable accuracy) or 2 (for very good
convergence, which I would use only at the very end once the surface is
fully relaxed)
For a magnetic surface it is not unusually that the scf needs many
cycles (depending on your case even 100 or so), and the minimization may
take several hundreds of cycles (therefore one does it with low RKMAX
and fewer k-points).
Am 28.03.2024 um 06:34 schrieb harri...@sjtu.edu.cn:
> 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
>
>
> 发自我的手机
>
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