[CP2K:10698] CP2K 4.1 vs 6.1 Dispersion

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 6 11:03:41 CEST 2018


Hi

sorry, that is my bad English

I meant the numbers calculated are clearly different (noticeable)
but the physics will not change (insignificant)

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: 09/05/2018 09:04PM
Subject: Re: [CP2K:10698] CP2K 4.1 vs 6.1 Dispersion

Thank you for the response! What do you mean by notable, but non-significant changes in energy?


On Thursday, August 30, 2018 at 4:37:24 AM UTC-4, jgh wrote: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+... 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. 
  
  
  -- 
 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