[CP2K:10688] CP2K 4.1 vs 6.1 Dispersion

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 30 08:37:18 UTC 2018


this is the only relevant change:
! bug fixed 3.10.2017
! correct value from alp6=14 to 16 as used in original paper
! CALL damping_d3(rabc, r0, 4._dp/3._dp, alp6, rcut, fdabc, dfdabc)
CALL damping_d3(rabc, r0, 4._dp/3._dp, 16.0_dp, rcut, fdabc, dfdabc)

This leads to notable changes in energy, but they shouldn't be


Juerg Hutter 

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: "James Dean" 
Sent by: cp... at googlegroups.com
Date: 08/29/2018 11:51PM
Subject: [CP2K:10688] CP2K 4.1 vs 6.1 Dispersion


Have there been any changes in CP2K between versions 4.1 and 6.1 that would significantly change the result of the calculation for Grimme's D3 correction? 

Thank you,
James Dean
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