On Mon, 2017-09-11 at 17:54 +0200, Evren Ataman wrote: > I think, the only thing you need to do is to set the name for the > atoms of the benzene as, say C1, and set the C6 parameters for these > C1 atoms to of C and set the rest of the atoms' C6 parameters to > zero.
Actually you need to set them to almost-zero (say, 1d-6 or something similar). If you set them to zero then default C6 value will be used instead; see the respective code excerpt in Modules/mm_dispersion.f90: IF ( in_C6 (ilab) > 0.0_DP ) THEN C6_i ( ilab ) = in_C6 (ilab) ELSE C6_i ( ilab ) = vdw_coeffs(1,i) END IF This reveals that custom C6 value (in_C6) will be used only if it is > 0.0, otherwise default will be used (vdw_coeff). Which C6 values are actually used is printed in the output (check!). Best regards, Tone Kokalj -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
