[CP2K:7045] Re: Molecular crystal in a triclinic cell

S Ling lingsa... at gmail.com
Tue Oct 13 23:37:48 CEST 2015


Hi

Please try the following setting, and it should work, but you may need to
check the convergence of R_CUTOFF (check the online manual for the default
setting):

     &XC
       &XC_FUNCTIONAL  PBE
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE  DFTD3
           PARAMETER_FILE_NAME ./dftd3.dat
           REFERENCE_FUNCTIONAL PBE
           CALCULATE_C9_TERM  T
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC

SL

On 13 October 2015 at 21:59, Alex <nedo... at gmail.com> wrote:

> 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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