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Dear Martin,</div>
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Internally, CP2K calculates the shortest distance between lattice planes, and check whether this distance is at least twice the TC cutoff radius. In non-orthorhombic cells such as yours, this distance might not necessarily be equal to a cell vector.</div>
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Best,</div>
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Augustin<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Martin Konôpka <konopka2010@gmail.com><br>
<b>Sent:</b> Thursday, December 14, 2023 9:30 PM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> [CP2K:19662] periodic HF with TC-LRC in a non-orthogonal cell</font>
<div> </div>
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<div>
<div>Dear CP2K experts,</div>
<div><br>
</div>
<div>I started a single-point energy calculation with the PBE0 functional using the TC-LRC and ADMM techniques. I have set</div>
<div> CUTOFF_RADIUS 5.8</div>
<div>in both PBE_HOLE_T_C_LR and INTERACTION_POTENTIAL sections. My cell is specified by</div>
<div><br>
</div>
<div> &CELL<br>
A 11.8510781995796848 0.0000000000000000 0.0000000000000000<br>
B 3.0393557951773005 15.1183691669733679 0.0000000000000000<br>
C -9.9987074440890415 4.4935205367592285 12.8517421729587179<br>
PERIODIC XYZ<br>
&END CELL</div>
<div>which is understood in angstroms. The above cutoff is also in angstroms. So, the shortest cell size is about 11.85 angstroms. Despite of that, cp2k prints the warning message:</div>
<div><br>
</div>
<div> *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation ***<br>
*** requested with use of a truncated or shortrange potential. The cutoff ***<br>
*** radius is larger than half the minimal cell dimension. This may lead ***<br>
*** to unphysical total energies. Reduce the cutoff radius in order to ***<br>
*** avoid possible problems. ***</div>
<div><br>
</div>
<div>Otherwise the calculation seems to run smoothly and Etot is a similar quantity to the one from the PBE calculation at the same geometry. The code version is 9.1. Should I really worry about the warning? Are the TC-LRC and ADMM techniques fully implemented
for non-orthogonal cells?<br>
</div>
<div><br>
</div>
<div>Thank you very much for your advices.</div>
<div><br>
</div>
<div>Best regards</div>
<div>Martin Konôpka.<br>
</div>
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