[CP2K-user] HSE06 Convergence Jump at BaTiO3 slab System

rob...@gmail.com robinz... at gmail.com
Tue Mar 9 06:19:09 UTC 2021

Dear all,
    I'm using cp2k to calculate BaTiO3 slab system with water covered on 
top and with HSE06 Functional.
    However, the SCF convergence suddenly jumps at a structure predicted 
from BFGS. (see the last several SCF information in "test.out"  file.)
   PS: this geometry optimization can be completed by PBE functional.
   I don't have any idea about this problem...
   Does anyone have suggestions?
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