<div>Hi Juerg,</div><div>Thanks for clarification. Can you help explain how the van der Waals interaction is calculated when the cutoff distance is much larger than the primitive cell. One example is a small molecule on the material surface. To calculate the interaction between a small molecule and the substrate surface, is the substrate surface duplicated (with the PBC)? <br></div><div>Best,</div><div>Binquan<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 25, 2021 at 3:19:40 AM UTC-5 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>Minimum image convention is not applied in PBC calculations in CP2K.
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>
<br>Universität Zürich
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
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<br>-----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: -----
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<br>From: "Binquan Luan"
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<br>Date: 11/24/2021 07:43PM
<br>Subject: [CP2K:16303] van der Waals cutoff vs. system size
<br>
<br>Dear all,
<br>For DFT calculations with van der Waals corrections, I am wondering what the right cutoff distance should be. In the manual, I found
<br>
<br>R_CUTOFF {Real}
<br> Range of potential. The cutoff will be 2 times this value [Edit on GitHub]
<br> This keyword cannot be repeated and it expects precisely one real.
<br> Default value: 1.05835442E+001
<br> Default unit: [angstrom]
<br>
<br>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?
<br>
<br>Thanks a lot for help!
<br>
<br>Binquan
<br>
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