Setting Electronic Temperature in Fermi-Dirac smearing

Kendric Roberts robertsk... at gmail.com
Tue Jul 31 17:14:37 UTC 2018


Hi I am new to cp2k and am wondering when using smearing for cell/geometry 
optimization how should one choose a temperature, which gives very good scf 
convergence, but will give inaccurate results? Thanks for the help. 

-Kendric Roberts
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180731/0de7444c/attachment.htm>


More information about the CP2K-user mailing list