<div dir="ltr"><div>Dear Fabian:</div><div>good morning.</div><div><br></div><div>Sorry to bother once more.</div><div><br></div><div>I used the "experience" with NaCl <br></div><div>to step toward Li2MnO3: <br></div><div>I attach cif, UnitCell xyz, input and current output.</div><div><br></div><div>Of course, the spinel is much more demanding: I specified NEL for every ion. <br></div><div><br></div><div>I wish to ask your opinion in respect to your advise to test<br></div><div>&CELL_REF section with dimensions approx. 1.3-1.5 times larger than the
&CELL.</div><div><br></div><div>Specifically, I have noticed that for the larger
&CELL_REF
</div><div>the time for an SCF cycle increases</div><div>and the efficiency of the convergence decreases.</div><div><br></div><div>Currently, for
&CELL_REF dimensions 1.5 times larger</div><div>I have one SCF cycle done in about 16 hours.</div><div><br></div><div>Currently, i am finishing the convergence for NaCL using the same criteria<br></div><div> MAX_DR 8.0E-07<br> RMS_DR 4.0E-07 <br> MAX_FORCE 1.0E-07<br> RMS_FORCE 1.0E-08</div><div>The optimization (I will report to the members once done)</div><div>report 24 SCF for every structural update. <br></div><div>Currently the optimization accounts 111 structural updates,</div><div>Accounting this, I extrapolate 111*24*16 = 42624 hours = 4.87 years <br></div><div>I would need to optimize the spinel.</div><div><br></div><div>As you know, <br></div><div>I am "stubborn enough" to take such a challenge</div><div><br></div><div>(For example, this week, <br></div><div>I submitted to ACS Inorg. Chemistry a manuscript <br></div><div>using 2DIR data I measured, when I was a researcher in Uni. Zurich in 2002-2004.</div><div>I remember Dr. Hutter when he was much younger. :-)</div><div><br></div><div>However, may be you give me an advise if <br></div><div>
&CELL_REF could be attuned to be smaller</div><div>to account better properties of DZVP and the nature of the ions in the system?<br></div><div><br></div><div>Of course, trying to improved the performance I will explore <br></div><div>&OT, GAWP, DFT+U options</div><div>as well as switching to MULTIPLE 1 1 1.</div><div>The latter, however, I see cannot provide any quality for normal modes.</div><div><br></div><div>Best,<br></div><div>
En Schöne <br></div><div>Victor<br></div><div><br>
</div><div><br></div><div><br></div><div><br></div><div><br></div><div> <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 28, 2022 at 3:42 PM <a href="mailto:fabia...@gmail.com">fabia...@gmail.com</a> <<a href="mailto:fabianducry@gmail.com">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 Viktor,</div><div><br></div><div>Several things:<br></div><div> - If you choose RUN_TYPE GEO_OPT then you should have MOTION&GEO_OPT and not MOTION&CELL_OPT and vice versa.</div><div> - Set EPS_DEFAULT to 1e-12<br></div><div> - For CELL_OPT: you should have a &CELL_REF section with dimensions approx. 1.3-1.5 times larger (test this!) than &CELL</div><div> - You need MULTIPLE_UNIT_CELL in &CELL_REF too</div><div><br></div><div>Cheers,</div><div>Fabian<br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 28 January 2022 at 09:30:16 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"><div dir="ltr"><div>Dear Fabian:</div><div>good morning.</div><div><br></div><div>According to your notice<br></div><div>I redefined
MAX_FORCE to be under <br></div><div>&MOTION<br></div><div> &CELL_OPT</div><div></div><div>However, the cp2k failed convergence - energy was just oscillating.</div><div><br></div><div>After studying your replies to other members,</div><div>I did two changes in the input.</div><div><br></div><div>1.<br></div><div>While keeping the definitions in <br></div><div>
<div>&MOTION<br></div><div> &CELL_OPT</div><div>....<br></div>
</div><div></div><div>in GLOBAL <br></div><div>I changed to<br></div><div> RUN_TYPE GEO_OPT</div><div><br></div><div>The logic of the guess is that apparently &CELL_OPT can not lead.</div><div>Then, may be, <br></div><div>GEO should lead, while CELL should be set to follow.</div><div><br></div><div>It is not clear, if under such setting STRESS TENSOR would have any meaning.</div><div>Perhaps it has not role no more and becomes redundant.<br></div><div><br></div><div>2. <br></div><div>Also, I introduced <br></div><div>CELL_REF</div><div><br></div><div>I attach the input.</div><div>This is the job I am testing.<br></div><div><br></div><div></div><div>Would you have a minute to comment, criticize - I be thankful.</div><div><br></div><div></div><div>In any way, <br></div><div>thank you for your time, <br></div><div>and nice weekend</div><div>:-)</div><div>Best!<br></div><div>Victor<br></div><div><br></div><div>
</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 27, 2022 at 2:30 PM <a rel="nofollow">fabia...@gmail.com</a> <<a rel="nofollow">fabia...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">cp2k works just fine and does everything you tell it to do. The issue is that you specified
MAX_FORCE 1.0E-07 etc. for &GEO_OPT instead of &CELL_OPT...<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 27 January 2022 at 11:39:21 UTC+1 <a rel="nofollow">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"><div dir="ltr"><div>Dear Fabian:</div><div>Dear Dr. Hutter:</div><div><br></div><div>is it possible that CP2K is present not to follow the input instructons?</div><div><br></div><div><b>According to my instructions (pleas, see attached)</b></div><div><b>in the MOTION section there are instructions</b></div></div><div dir="ltr"><div> MAX_DR 8.0E-07<br> RMS_DR 4.0E-07 <br> MAX_FORCE 1.0E-07<br> RMS_FORCE 1.0E-08</div><div><br></div><div><b>but <br></b></div></div><div dir="ltr"><div><b>as Fabian has noticed:</b></div><div></div></div><div dir="ltr"><div>
<div><br></div><div>The output you attached shows for step 28:<br></div><div> Max. gradient = 0.0002958006<br> Conv. limit for gradients = 0.0004500000<br> Conv. in gradients = YES</div><div><br></div><div>So
that output is for MAX_FORCE 4.5E-4 and not 1.0E-7. You should also decrease EPS_SCF (to 1e-7 or 1e-8) and probably EPS_DEFAULT.</div><div><br></div></div></div><div dir="ltr"><div><div><b>Is it possible that there is a bug <br></b></div><div><b>that prevents a certain level of precision?</b></div><div><br></div><div>Thank you.</div><div>With best regards.</div><div><br></div><div>Victor<br></div>
</div><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 27, 2022 at 12:00 PM <a rel="nofollow">fabia...@gmail.com</a> <<a rel="nofollow">fabia...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Viktor,</div><div><br></div><div>The output you attached shows for step 28:<br></div><div> Max. gradient = 0.0002958006<br> Conv. limit for gradients = 0.0004500000<br> Conv. in gradients = YES</div><div><br></div><div>So
that output is for MAX_FORCE 4.5E-4 and not 1.0E-7. You should also decrease EPS_SCF (to 1e-7 or 1e-8) and probably EPS_DEFAULT.<br></div><div><br></div><div>Fabian<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 26 January 2022 at 21:12:03 UTC+1 <a rel="nofollow">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"><div dir="ltr"><div>Dear Fabian:</div><div>please forgive me</div><div><br></div><div><b>If I set</b></div><div> OPTIMIZER BFGS</div></div><div dir="ltr"><div><br> 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><div dir="ltr"><div></div><div><b>then the forces are</b></div><div><b>
</b>ATOMIC FORCES in [a.u.]
</div><div> # Atom Kind Element X Y Z<br> 1 1 Na 0.00000796 0.00000796 0.00000796<br> 2 1 Na 0.00000796 0.00001127 0.00001127<br> 3 1 Na 0.00001127 0.00000796 0.00001127<br> 4 1 Na 0.00001127 0.00001127 0.00000796<br> 5 2 Cl 0.00000052 0.00000052 0.00000052<br> 6 2 Cl 0.00000052 0.00000052 0.00000052<br> 7 2 Cl 0.00000052 0.00000052 0.00000052<br> 8 2 Cl 0.00000052 0.00000052 0.00000052<br> SUM OF ATOMIC FORCES 0.00004056 0.00004056 0.00004056 0.00007026</div><div><br></div><div><b>and the soectrum is terrible (please, see the attached xxx_F.out)</b><br></div><div><br></div><div><b>Then I try to instruct more strict convregence by</b></div><div> OPTIMIZER BFGS<br> MAX_DR 8.0E-07<br> RMS_DR 4.0E-07 <br> MAX_FORCE 1.0E-07<br> RMS_FORCE 1.0E-08</div><div><br></div><div><b>but the forces deteriorate</b><br></div><div>ATOMIC FORCES in [a.u.]<br> # Atom Kind Element X Y Z<br> 1 1 Na 0.00009945 0.00009945 0.00009945<br> 2 1 Na 0.00025879 -0.00001513 -0.00001513<br> 3 1 Na -0.00001519 0.00025872 -0.00001518<br> 4 1 Na -0.00001513 -0.00001513 0.00025879<br> 5 2 Cl 0.00031492 0.00004422 0.00004422<br> 6 2 Cl 0.00024177 0.00024177 0.00024177<br> 7 2 Cl 0.00004422 0.00004422 0.00031492<br> 8 2 Cl 0.00004422 0.00031492 0.00004422<br> SUM OF ATOMIC FORCES 0.00097305 0.00097303 0.00097305 0.00168536</div><div><br></div><div><b>I attach the optimization inp and out pair.</b><br></div><div><b>I donot see what is wrong?</b></div><div><b>May be GPW and BFGS are not for such optimizations? <br></b></div><div><b>Thank you.</b></div><div><b>Victor</b><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 24, 2022 at 4:22 PM <a rel="nofollow">fabia...@gmail.com</a> <<a rel="nofollow">fabia...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><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 rel="nofollow">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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