[CP2K:5713] Possible bug in DFT-D3

[hut... at chem.uzh.ch]

Hi

We don't know yet how this bug is affecting different calculations.
Most likely there will be only minor changes to trajectories.
However, this will have to be tested case by case.

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Petko Petkov" 
Sent by: cp... at googlegroups.com
Date: 10/09/2014 03:39PM
Subject: Re: [CP2K:5713] Possible bug in DFT-D3

 
 

   Dear Juerg, 
I have performed 20 ps MD simulation already of my system using D3   correction. The system is an organic  framework and I study the   diffusion of small molecules inside. Since the  C9 term as implemented   is not invariant
  to translations....Dos it mean that my trajectories are wrong? 
Regards! 
Petko 
   

   -----Original   Message-----
 From: hut... at chem.uzh.ch
 To: cp... at googlegroups.com
 Date: Thu, 9 Oct 2014 15:21:04 +0200
 Subject: Re: [CP2K:5712] Possible bug in DFT-D3
 
 
Hi
 
 yes, this is a bug. The C9 term as implemented is not invariant
 to translations. I try to find a fix - fighting with unique
 triple lists.
 
 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
 Winterthurerstrasse 190
 CH-8057 Zürich, Switzerland
 ---------------------------------------------------------------
 
 -----cp... at googlegroups.com wrote: -----
 To: cp... at googlegroups.com
 From: yakutovich 
 Sent by: cp... at googlegroups.com
 Date: 10/07/2014 11:17AM
 Subject: Re: [CP2K:5710] Possible bug in DFT-D3
 
 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 
 Winterthurerstrasse 190 
 CH-8057 Zürich, Switzerland 
 --------------------------------------------------------------- 
  
 -----cp... at googlegroups.com wrote: ----- 
 To: cp... at googlegroups.com 
 From: Leopold Talirz  
 Sent by: cp... at googlegroups.com 
 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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 [attachment "20-vacuum-no-C9-PROJ-1_0.dftd" removed by Jürg   Hutter/at/UZH]
 [attachment "20-vacuum-PROJ-1_0.dftd" removed by Jürg   Hutter/at/UZH]
 [attachment "40-vacuum-no-C9-PROJ-1_0.dftd" removed by Jürg   Hutter/at/UZH]
 [attachment "40-vacuum-PROJ-1_0.dftd" removed by Jürg   Hutter/at/UZH]
 [attachment "p.xyz" removed by Jürg Hutter/at/UZH]
 
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