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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Hi Paolo,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">it is generally not recommended to perform MP2 calculations with GPW integrals and all-electron
basis sets. Because the integrals are evaluated numerically on a grid, dealing with the very localized core electrons would require a very fine grid. This translates to a large value of WFC_GPW%CUTOFF and a massive memory footprint. This is especially true
if your simulation cell is large, as it is the case with you. For maximum efficiency and lowest memory usage, you should take a cell that is just large enough so that the WAVELET solver does not complain.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">There are other types of integrals, but only GPW works for the calculation of gradients
(I think). Therefore, a geometry optimization will require you to use this scheme. If you are interested in the geometry, I suggest you use basis sets from the BASIS_RI_cc-TZ file with pseudopotentials and the GPW scheme. I join a modified version of your
original input file which runs without issues. Note that I relaxed the values of some of your EPS thresholds for better performance.
<br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">I hope that helps. Best,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Augustin<br>
</span></div>
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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 Paolo Sebastiano Floris <pa.floriss@gmail.com><br>
<b>Sent:</b> Tuesday, December 13, 2022 10:13 AM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> [CP2K:18184] POISSON WAVELET: Density non-zero on the edges & CPASSERT failed</font>
<div> </div>
</div>
<div>
<div>Hello everyone,</div>
<div><br>
</div>
<div>I'm trying to perform a geometry optimization of an isolated molecule composed of 27 atoms and I get the warning</div>
<div><br>
</div>
<div>*** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the ***<br>
*** edges of the unit cell: wrong results in WAVELET solver ***</div>
<div><br>
</div>
<div>followed by " CPASSERT failed, mp2_ri_2c.F:1345 ".</div>
<div>I have looked at other threads such as</div>
<div>https://groups.google.com/g/cp2k/c/J3WxEhnuNOY/m/lJ1GMSYyAQAJ</div>
<div>https://groups.google.com/g/cp2k/c/g4eXkddU2TM/m/U72NxzdpBQAJ</div>
<div>but they don't solve my problem.</div>
<div><br>
</div>
<div>I attach my input and (part of the) output files: I'm using double hybrid DSD-PBEP86 (as detailed in https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp22592h) which involves performing some MP2 calculations. You can see in the input that I have
reduced the accuracy of this section (I get "out of memory" errors otherwise): could this be the cause of the error?<br>
<br>
Thanks for the help!</div>
<div>Sincerely,</div>
<div>Paolo<br>
</div>
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