[CP2K:10688] CP2K 4.1 vs 6.1 Dispersion

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 30 10:37:18 CEST 2018


Hi

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
significant.

regards

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

Hi,

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
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at https://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.




More information about the CP2K-user mailing list