[CP2K-user] SCF run not converged-wB97X-V

Frederick Stein nwfr... at googlemail.com
Thu Aug 8 11:20:47 UTC 2019


Dear Farzaneh,

You have to set up a Hartree-Fock section and use a different vdW 
potential. You need basically the same setup like with its metaGGA version 
wB97XM-V (
https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ
).


Regards
Frederick
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