Molecular crystal in a triclinic cell
nedo... at gmail.com
Tue Oct 13 22:59:41 CEST 2015
As Matt suggested, the two-step optimization went more smoothly. As one
might expect, the PBE + non-local vdw term result in underestimated (by at
least 30%) cohesive energy and underestimated material density. Can someone
help me with anything ready to use for the DFT+D3 scheme (p. 14
of http://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf) in
CP2K? I checked out the supplement to the Grimme paper
but this info is a bit beyond my level of expertise in these calculations.
I am using CP2K v. 2.4.0.
Thanks a bunch.
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