[CP2K-user] Metallic system SCF convergence

[Виктор Овсянников]

Hello,

I'm trying to calculate energy and forces of Sc3N for further 
endometallofullerenes calculations, but the system cannot converge - SCF is 
stuck in the infinite loop of adding and subtracting the same value. 
Changing of xc functional, basis set, diagonalization or mixing method 
doesn't help. Input, output and xyz files are attached. Can anyone help 
with this issue, please?
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Name: Sc3N.inp
Type: chemical/x-gamess-input
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Name: Sc3N.xyz
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