[CP2K:7047] Re: Molecular crystal in a triclinic cell

Alex nedo... at gmail.com
Wed Oct 14 21:11:55 CEST 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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