[CP2K:7047] Re: Molecular crystal in a triclinic cell
Alex
nedo... at gmail.com
Wed Oct 14 19:11:55 UTC 2015
Our cluster has the 2.6 developer version installed. Is this fresh enough?
Thank you,
Alex
On Wednesday, October 14, 2015 at 1:33:38 AM UTC-6, jgh wrote:
>
> Hi
>
> there was a recent bug fix for the C9 term in the D3 method
> for periodic systems.
> Please use a recent version (2.6 or later) or switch this term off.
>
> CALCULATE_C9_TERM FALSE
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie C FAX : ++41 44 635 6838
> Universität Zürich E-mail: hut... at chem.uzh.ch
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>>
> From: Alex
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 10/14/2015 12:25AM
> Subject: Re: [CP2K:7047] Re: Molecular crystal in a triclinic cell
>
> Thanks a lot. The default cutoff is ~20 angstroms, according to the
> manual, which is actually almost equal to my cell size in the longest
> direction (22 A). I suppose, default would be acceptable for the very first
> try.
> Again, thank you.
> Alex
>
> On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote: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 <ned... 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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