<div dir="ltr"><div>Dear Fabian:</div><div>sorry to bother once more. <br></div><div><br></div><div>Learning from your comments, I optimized the structure (please, see the attached outut) <br></div><div>under<br></div><div> MAX_DR 8.0E-06<br> RMS_DR 4.0E-06 <br> MAX_FORCE 1.0E-06<br> RMS_FORCE 1.0E-07</div><div><br></div><div>This is to run vibrational analysis using the input, as attached.</div><div><br></div><div>In DFT, I do instruct to prinnt moments (as you may see),</div><div>but <br></div><div>CP2K reports an error- to be unable to read the moments.</div><div><br></div><div>I wonder if such unexpected "blindness"<br></div><div>is present because the input contains <br></div><div> &KPOINTS<br> SCHEME MONKHORST-PACK 8 8 8<br> FULL_GRID .TRUE.<br> &END KPOINTS</div><div><br></div><div>I include this definition trying to acount the Brullion space structure.</div><div>May be this is outside of the scope.</div><div><br></div><div>I wish to understand a bit how CP2K vibrational analysis</div><div>accounts (or not) dfinitions of <br></div><div>multiple cell, k-points and periodicity.<br></div><div><br></div><div></div><div>I be thankful if you comment.</div><div>Victor<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 24, 2022 at 7:02 PM Victor Volkov <<a href="mailto:volkovskr@gmail.com">volkovskr@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Fabian;</div><div>excellent!</div><div>Great learning.</div><div>Thank you.</div><div>With best regards,</div><div>:-)<br></div><div>Victor<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 24, 2022 at 4:22 PM <a href="mailto:fabia...@gmail.com" target="_blank">fabia...@gmail.com</a> <<a href="mailto:fabianducry@gmail.com" target="_blank">fabianducry@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Victor,</div><div><br></div><div>You need a much tighter convergence criterion for the optimization prior to the vibrational analysis. You increased
<span>MAX_FORCE to 5e-3 (guessing from the output), instead you have to decrease it to at least 1e-5, maybe even lower.<br></span></div><div><span>CP2K prints the forces for the replica in the output. The forces under "Minimum Structure - Energy and Forces:" should be more or less 0 and considerably differ between the other images.<span> Currently you are computing the vibrational analysis from almost pure noise.</span>
</span></div><div><br></div><div>Cheers,</div><div>Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, 23 January 2022 at 19:58:05 UTC+1 <a href="mailto:volk...@gmail.com" target="_blank">volk...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear colleagues:<br>here is the normal mode analysis I could manage by now for NaCl under PBC.<br><br>There is only one unit cell: previously, I reported that I could not configure CP2K to reproduce NaCl structure using multiple cells 2 2 2.<br>There are strange distortions, which I did confirm to sustain under different CUTOFF values (1000 and 600), and regardless if dispersion is switched off or not.<br><br>When a single cell under PBC, optimization leads to the “right” structure, when ESP 10^-12.<br><br>However, the negative(imaginary) frequencies are many and they are very large.<br>I may anticipate that the “miss performance” is enhanced due to the PBC.<br><div><br></div><div>Eventhough the results are "devastating",</div><div>:-)<br></div>nonetheless, I find this might be very good, very helpful – I got an idea.<br><br>Dear Dr. Hutter,<br>is it possible that CP2K may have an “issue” about positioning a structure <br>in respect to both, in respect to the FT grind and in respect to the PBC.<br>Perhaps, there could be a relative mismatch phenomenon, which could stimulate artificial transition states with negative frequencies?<br><br><div>May be, what I observe is that PBC on the unit cell helps to sense this better?</div><div><br></div><br>Thank you for your time and for any comments.<br><div><br></div><div>With best regards,</div>Sincerely<br>Victor<br></blockquote></div>
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