[Pw_forum] heavier elements with empirical dispersion don't work [SOLVED]

Martin Andersson ma at nano.ku.dk
Fri Dec 16 14:00:09 CET 2011


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 


More information about the Pw_forum mailing list