[CP2K:10688] CP2K 4.1 vs 6.1 Dispersion

James Dean jrd... at pitt.edu
Wed Sep 5 21:04:38 CEST 2018


Thank you for the response! What do you mean by notable, but 
non-significant changes in energy?


On Thursday, August 30, 2018 at 4:37:24 AM UTC-4, jgh wrote:
>
> Hi 
>
> this is the only relevant change: 
> ! bug fixed 3.10.2017 
> ! correct value from alp6=14 to 16 as used in original paper 
> ! CALL damping_d3(rabc, r0, 4._dp/3._dp, alp6, rcut, fdabc, dfdabc) 
> CALL damping_d3(rabc, r0, 4._dp/3._dp, 16.0_dp, rcut, fdabc, dfdabc) 
>
> This leads to notable changes in energy, but they shouldn't be 
> significant. 
>
> regards 
>
> Juerg Hutter 
>
> -------------------------------------------------------------- 
> 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: "James Dean" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 08/29/2018 11:51PM 
> Subject: [CP2K:10688] CP2K 4.1 vs 6.1 Dispersion 
>
> Hi, 
>
> Have there been any changes in CP2K between versions 4.1 and 6.1 that 
> would significantly change the result of the calculation for Grimme's D3 
> correction? 
>
> Thank you, 
> James Dean 
>   
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