[CP2K-user] [CP2K:16710] Re: NaN value in calculating spin energy when using broken symmetry section

[Simon Bilodeau]

Commenting to get updates on potential responses, as I am also having 
issues with setting up iron systems and convergence

-Simon
On Monday, March 14, 2022 at 2:39:21 AM UTC-4 keton... at berkeley.edu wrote:

> Hi all,
>
> I am trying to use CP2K to calculate bulk Fe (8 atoms). I encoutered some 
> problems and confusion when runing the geometry optimization. I was 
> wonderig if anyone could help me on this. My used input infiles and output 
> files are as the attached.
>
> 1. I am using BS to assign an initial guess for Fe. I moved two Beta 
> electrons to Alpha electrons, since Fe is 3d6. However, I am confused about 
> the multiplicity I should use. I assume it should be 4*8+1=33, but it seems 
> that Fe might have intermediate spin sites? What setup of multiplicity and 
> BS should I use in the input file?
>
> 2. The verison of CP2K in my school's HPC is 4.1, and it cannot calculate 
> the energy for spin 1 (the 5 alpha electrons one). I also tested my input 
> file in the Colab quick installation of CP2K 5.1, which can calculate the 
> total spin eneryg but have error when doingh SCF calculation. The error is 
> 'Program received signal SIGFPE: Floating-point exception - erroneous 
> arithmetic operation.' And from online discussion, it seems that this is 
> because the 5.1 version on Colab is buggy? I was wondering if anyone could 
> test my input file in a higher and stabler version?
>
> 3. I am struggling with the convergence of CP2K. Could anyone advise me 
> about what setup I should use to speed up the convergence?
>
> Many thanks,
> Ketong
>
>

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