[CP2K-user] How to choose an suitable R_CUTOFF for DFT-D3 , the function is BLYP? The default value is 10 in the mamual

唐博 tb95... at mail.ustc.edu.cn
Mon Jun 24 13:04:22 UTC 2019


&PAIR_POTENTIAL
            PARAMETER_FILE_NAME dftd3.dat
            TYPE DFTD3
            REFERENCE_FUNCTIONAL BLYP
            R_CUTOFF   ???
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