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. See london_c6(i), i=1,ntyp in the Input File Description at http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
On 11 September 2017 at 17:33, Ian Shuttleworth <[email protected]> wrote: > Is it possible to apply vdW forces to only a part of system? > > I am thinking of examples where, for example, a vdW adlayer (e.g. benzene) > sits on a surface, and surface doesn't need vdW corrections. > > If I add the vdw_corr toggle (or if I set an appropriate value > to 'input_dft') I've understood that vdW are applied to the entire system - > if this is right, how could I make this option more selective? > > With thanks > > Ian > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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