[CP2K:5703] Possible bug in DFT-D3

[yakutovich]

Dear Juerg, 

Sorry that I didn't post the coordinates file, now you can find it in the 
attachement (p.xyz).

Following you suggestion I  added the PRINT section in the DFTD3 part of 
input. Please find enclosed files 20-vacuum-PROJ-1_0.dftd and 
40-vacuum-PROJ-1_0.dftd.

I also tried an another thing: from DFTD3 section I removed the C9 tem. 
Then the vdW energies become the same for both structures (see  
20-vacuum-no-C9-PROJ-1_0.dftd  and  40-vacuum-no-C9-PROJ-1_0.dftd)

So apparently there is a bug in calculating C9 term.

Best regards
Sasha


On Tuesday, October 7, 2014 9:52:27 AM UTC+2, jgh wrote:
>
> Hi 
>
> I cannot reproduce your problem using a simple input. 
> Can you either send the coordinate file or rerun the 
> jobs with additional output for the DFTD3 section: 
>             VERBOSE_OUTPUT 
>             &PRINT_DFTD 
>             &END 
>
> By sending reproducible inputs/output you make our life easier. 
>
> 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: cp... at googlegroups.com <javascript:> 
> From: Leopold Talirz 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 10/06/2014 04:17PM 
> Subject: [CP2K:5703] Possible bug in DFT-D3 
>
>         Dear all, 
>   
>
> a colleague in my lab found an unexpected dependence of the DFT-D3 
> dispersion energy on the amount of vacuum in a slab calculation, which 
> could indicate a bug in the DFT-D3 implementation. 
>   
>
> Here the message from Sasha: 
> I have a slab geometry for a slab that is ~20 A thick (less than 20) and I 
> perforrm a fully periodic calculation. 
>  To test the convergence of the vacuum region i performed ENERGY 
> calculations with a cell of 40 A  (so 20 A of vacuum) and, afterwards, the 
> same ENERGY calculation with a cell thickness of 60A (so 40 A of vacuum). 
>   
>
>  I did define R_CUTOFF for the VDW as 8 A, i.e. less than half of the 
> vacuum region. I was therefore expecting the dispersion energy to be 
> exactly the same (?). 
>   
>
>  The ENERGY calculations for the SAME geometry (file p.xyz) give rise to a 
> difference of 1.8eV in the dispersion energy term for the DFT-D3 
> calculation, when i change the cell size. 
>  I repeated the same calculations with DFT-D2 and in this case there is no 
> difference in the dispersion energy (as I would have expected). 
>   
>
>  In the tar file you can find the input that I used for the four different 
> calculations (DFT-D3 with 20 and 40 A of vacuum  and DFT-D2 same two cases) 
> as well as output files and the geometry p.xyz. 
>  Does anybody have an idea on what could be wrong? 
>
>   
>
>  Thanks in advance for your help 
>   
>
> Kind regards, 
>
> Sasha (and Leopold)   
>   -- 
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> [attachment "question.tar.gz" removed by Jürg Hutter/at/UZH] 
>
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