[Pw_forum] vdw-df2

[Kolb, Brian]

The revised PBE that should (perhaps) be used with vdW-DF is for exchange
only.  The vdW-DF functional is strictly a correlation functional.  So what
you really want is SLA (local exchange piece) PW (local correlation piece)
RPB (semi-local exchange piece) and VDW (non-local correlation piece).  If
you specify in your input file input_dft = "vdW-DF" this will all be set
automatically for you.

Hope this helps.

Brian Kolb
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110727/cb8e2402/attachment.html>