On Mon, 2014-06-09 at 16:00 +0200, Valentina Cantatore wrote: > I'm trying to use the Grimme dispersion correction in my calculations > [..] The problem is that I have in the output the following lines:
> > ------------------------------------- > Parameters for Dispersion Correction: > ------------------------------------- > atom VdW radius C_6 > > Pb 3.673 ******* > I 3.575 ******* > C 2.744 60.710 > N 2.640 42.670 > H 1.892 4.857 > Does it mean that C_6 are not defined for Pb and I? no, it means that they don't fit the format. Fixed some time ago: http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=% 2F&view=rev&revision=10261 P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
