[CP2K-user] [CP2K:18760] Bulk nickel optimization cannot converge under specific multiplicity

[GENG YUAN]

Dear all,

I am trying to optimize a bulk nickel with 96 atoms. As Ni is supposed to 
be ferromagnetic, I performed the optimization with a multiplicity of 
96*2+1=193 but the energy couldn't converge within 500 SCF steps. However, 
I found that it could converge if I only change the multiplicity to its 
default value (1). 

My inputs and outputs for both cases are attached, the only difference 
between these two cases is the multiplicity in the input file (one is 1 
while the other is 193). I am wondering why the optimization couldn't 
converge with the specific multiplicity and I would appreciate any ideas on 
how to figure out this issue.

Many thanks,
Geng

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