Molecular crystal in a triclinic cell

Alex nedo... at gmail.com
Tue Oct 13 22:59:41 CEST 2015


Hello again,

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 
(http://scitation.aip.org/content/aip/journal/jcp/132/15/10.1063/1.3382344#c78), 
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.

Alex


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