[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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