[CP2K-user] [CP2K:16615] Cell Optimization using Stress Tensor of SCAN Functional

[robinz...@gmail.com]

Dear All,
     I'm using the SCAN functional to perform direct cell optimization on 
Hematite Bulk System. I found that the optimization step size numerically 
decrease to zero while the pressure and forces are still large. This system 
is converged in 5 or 6 steps for PBE/ PBE+U/ HSE06(with alpha=12) 
functional. Is the problem from SCAN Functional or the implementation of 
only kinetic energy density (https://github.com/cp2k/cp2k/issues/1948)

Below are my attachments for input, output

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