[CP2K-user] [CP2K:16304] van der Waals cutoff vs. system size

[hutter at chem.uzh.ch]

Hi

Minimum image convention is not applied in PBC calculations in CP2K.

regards

Juerg Hutter 
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Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "Binquan Luan" 
Sent by: cp2k at googlegroups.com
Date: 11/24/2021 07:43PM
Subject: [CP2K:16303] van der Waals cutoff vs. system size

Dear all,
For DFT calculations with van der Waals corrections, I am wondering what the right cutoff distance should be. In the manual, I found

R_CUTOFF {Real}                                                   
                   Range of potential. The cutoff will be 2 times this value                          [Edit on GitHub]                                                                            
                   This keyword cannot be repeated                      and it expects                                            precisely one real.                                                                         
                   Default value:                      1.05835442E+001                                                   
                   Default unit:                         [angstrom]

If the default range of potential is 21 angstrom, with the minimum image convention used for PBC, the system size (in each dimension) should be at least 42 angstrom that is much larger than most systems reported in literature.  Do I miss anything here? 

Thanks a lot for help!

Binquan
  
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