[CP2K-user] [CP2K:22109] When using the diagonalization method for semiconductors, should the SMEAR parameter be included?

[yis...@163.com]

Dear CP2K developers,

Hello everyone! I am a new CP2K user and have recently been using the 
diagonalization algorithm to optimize a nickel hydroxide (Ni(OH)₂) unit 
cell. During my calculations, I noticed that adding the SMEAR parameter 
accelerates SCF convergence. I am using the FERMI_DIRAC method with an 
electronic temperature of ELECTRONIC_TEMPERATURE = 300 K.

Since nickel hydroxide is a semiconductor, I would like to ask for your 
advice: Is it recommended to include the SMEAR parameter in structural 
optimizations for semiconductor systems? Could using this parameter affect 
the accuracy of the optimization results?

I look forward to your guidance. Thank you very much!

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