[CP2K-user] [CP2K:16647] Re: Cell Optimization using Stress Tensor of SCAN Functional

robinz...@gmail.com robinzhuangs at gmail.com
Tue Mar 1 07:05:31 UTC 2022

I changed to NUMERICAL stress tensor, then it converged after 26 

On Monday, February 21, 2022 at 9:49:37 AM UTC+8 robinz... at gmail.com wrote:

> 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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