[CP2K:8724] Dispersion energy in different versions of CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Feb 21 08:38:45 UTC 2017


version 2.6 had a major bug fix for C9 terms in periodic systems.
Besides that only refactoring of the code for SMP parallelism has been
done. Switching off the C9 term should give you a hint on the source
of the error.


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: cp2k <cp... at googlegroups.com>
From: Barak Hirshberg 
Sent by: cp... at googlegroups.com
Date: 02/20/2017 11:31AM
Subject: [CP2K:8724] Dispersion energy in different versions of CP2K

I want to compare calculations done with different (admittedly old) versions of CP2K.I used an identical input file (attached) for CP2K versions 3.0 and 2.5.1.The simulations are MD runs using the PBE functional with the D3 dispersion correction, the TZV2P basis set and GTH pseudo-potentials.The initial SCF (before taking even one MD step) converges fine and all energy components (Core, Hartree and XC) are very similar between the different versions.The only difference which is significant is dispersion energy term. which is -0.20577238097721 Hartree in the 2.5.1 version and -0.20735192667451 in the 3.0 version.This is despite the fact that I used the exact same parameter file (dftd3.dat attached) for both calculations.I have also attached the relevant parts of the output files.
I would really appreciate your help in understanding the origin of the difference.Thanks,


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[attachment "v3.0.log" removed by Jürg Hutter/at/UZH]
[attachment "v2.5.1.log" removed by Jürg Hutter/at/UZH]
[attachment "v2.5.1.inp" removed by Jürg Hutter/at/UZH]
[attachment "v3.0.inp" removed by Jürg Hutter/at/UZH]
[attachment "dftd3.dat" removed by Jürg Hutter/at/UZH]

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