[CP2K:5712] Possible bug in DFT-D3
Petko Petkov
oh... at chem.uni-sofia.bg
Thu Oct 9 13:39:12 UTC 2014
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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