<div>Dear all,</div><div>For DFT calculations with van der Waals corrections, I am wondering what the right cutoff distance should be. In the manual, I found<br><span><span><span><span></span><span><br><span>R_CUTOFF</span><span> {Real}</span></span>
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<span><em>Range of potential. The cutoff will be 2 times this value</em><span>
[<a href="https://github.com/cp2k/cp2k/blob/master/src/input_cp2k_xc.F#L875">Edit on GitHub</a>]
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<span>This keyword cannot be repeated
and it expects
precisely one real.
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<span>Default value:
<span>1.05835442E+001</span></span>
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<span><a href="https://manual.cp2k.org/trunk/units.html">Default unit:</a><span>
[angstrom]</span></span></span></span></span></div><div><span><span><span><span><span><br></span></span></span></span></span></div><div><span><span><span><span><span>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></span></span></span></span></span></div><div><span><span><span><span><span><br></span></span></span></span></span></div><div><span><span><span><span><span>Thanks a lot for help!</span></span></span></span></span></div><div><span><span><span><span><span><br></span></span></span></span></span></div><div><span><span><span><span><span>Binquan<br></span></span></span></span></span></div>
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