[CP2K-user] Has CP2K supported the analytical stress tensor for meta-GGA functionals?

Hua Tian nju... at gmail.com
Sun Jun 7 10:08:35 UTC 2020


Dear CP2K developers,
In the past versions of CP2K, the analytical stress tensor for meta-GGA 
functionals was not supported because of the using of laplacian of the 
density, as mentioned by Prof. Hutter. That made some researchers have to 
turn to other softwares to perform the FPMD simulations in NPT ensemble, 
e.g., DOI: 10.1039/c6sc04711d. In recent years, meta-GGA functionals 
progress rapidly, and have played an increasingly important role in DFT 
calculations. I am wondering if the analytical stress tensor for meta-GGA 
functionals has been supported in the newest version of CP2K, or this 
problem can be solved in the near future?
Sincerely, 
Tian Hua

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