Hi all, I managed to find the small thing I missed and now it works. I attach the modified version of mm_dispersion.f90 if anyone wants to use it. Of course I say nothing about the accuracy of the DFT-D method for the heavy elements...
Cheers, Martin Andersson University of Copenhagen -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: mm_dispersion.f90 Url: http://www.democritos.it/pipermail/pw_forum/attachments/20111216/911cff18/attachment.txt
