[CP2K-user] [CP2K:16705] NaN value in calculating spin energy when using broken symmetry section

[Ketong Shao]

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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