Hi,<div><br></div><div>Are you sure your MPI / OpenMP settings will work (1 MPI process + 6 OMP threads + NPROC_REP 16)? Try running in serial with OMP_NUM_THREADS = 1 and NPROC_REP 1 and see if the calculation begins like normal. I'm not sure how NPROC_REP handles OMP threads, but with OMP_NUM_THREADS = 1, NPROC_REP divides into the total number of MPI processes and breaks NEB and vibrational spectra into that many chunks. So if you had 16 MPI processes (e.g., mpiexec -np 16) and set NPROC_REP to 4, you would break the vibrational spectrum calculation into 4 chunks each using 4 MPI processes per vibrational mode. I *think* if you combine that with OpenMP, say OMP_NUM_THREADS = 4, then you would only have 4 MPI processes and NPROC_REP 4 would just give you 1 chunk.</div><div><br></div><div>-T<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 14, 2021 at 12:15:02 AM UTC-4 sum...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Hii,<br><div><br></div><div>Now I have done cell_opt for my 2x2x2 lattice system. I prepared an argon lattice. There will be 32 argon atoms on my lattice. Now I replace one argon atom with a CO molecule (Carbon dioxide). I again do the cell_opt for this system.</div><div><br></div><div>After optimization I want to do vibrational analysis for this system. My calculation stopped when SCF started. I don't know what I am doing wrong. Can you please suggest something?</div><div><br></div><div>The error message is:</div><div><br></div><div>SCF PARAMETERS Density guess: RESTART<br></div><div> --------------------------------------------------------<br> max_scf: 100<br> max_scf_history: 0<br> max_diis: 4<br> --------------------------------------------------------<br> eps_scf: 1.00E-06<br> eps_scf_history: 0.00E+00<br> eps_diis: 1.00E-01<br> eps_eigval: 1.00E-05<br> --------------------------------------------------------<br> level_shift [a.u.]: 0.00<br> --------------------------------------------------------<br> Mixing method: DIRECT_P_MIXING<br> --------------------------------------------------------<br> Outer loop SCF in use<br> No variables optimised in outer loop<br> eps_scf 1.00E-06<br> max_scf 15<br> No outer loop optimization<br> step_size 5.00E-01<br>"ar31-co.out" 120L, 8381C <br></div><div><br></div><div><br></div><div>Here I attached my input and out files.</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 14, 2021 at 9:36 AM sumit agrawal <<a href data-email-masked rel="nofollow">sum...@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">Thanks Matthias for the information. <br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 13, 2021 at 3:03 PM Krack Matthias (PSI) <<a href data-email-masked rel="nofollow">mat...@psi.ch</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">
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<p class="MsoNormal"><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hi Sumit<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">CELL_OPT includes GEO_OPT. It is up to you if you want to relax the cell of your surface or bulk system in addition to all atomic positions.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">M.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif">Von:</span></b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b>sumit agrawal<br>
<b>Gesendet:</b> Donnerstag, 13. Mai 2021 11:11<br>
<b>An:</b> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a><br>
<b>Betreff:</b> Re: [CP2K:15352] GEO_OPT and CELL_OPT difference<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Thanks Matthias,<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">One more query: If i want to calculate binding energy for "A molecule inside the crystal lattice and a molecule on the crystal surface". Then I need to do both the operation (CELL_OPT first then GEO_OPT) or only GEO_OPT/CELL_OPT is enough?<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Please let me know.<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">THanks ,<u></u><u></u></p>
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<p class="MsoNormal">Sumit<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Thu, May 13, 2021 at 2:30 PM Krack Matthias (PSI) <<a href data-email-masked rel="nofollow">mat...@psi.ch</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Yes. GEO_OPT relaxes only the atomic positions while the cell parameters are kept fixed. CELL_OPT relaxes
both concurrently.</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> </span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">M.</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"> </span><u></u><u></u></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif">Von:</span></b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif">
<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b>sumit agrawal<br>
<b>Gesendet:</b> Donnerstag, 13. Mai 2021 10:05<br>
<b>An:</b> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a><br>
<b>Betreff:</b> [CP2K:15350] GEO_OPT and CELL_OPT difference</span><u></u><u></u></p>
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<p class="MsoNormal"> <u></u><u></u></p>
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<p class="MsoNormal">Hi everyone,<u></u><u></u></p>
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<p class="MsoNormal"> <u></u><u></u></p>
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<p class="MsoNormal">What is the difference between RUN TYPE: GEO_OPT and CELL_OPT ? Since both are doing optimization. <u></u><u></u></p>
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<p class="MsoNormal"> <u></u><u></u></p>
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<p class="MsoNormal">Can we do GEO_OPT for crystal lattice ?<u></u><u></u></p>
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<p class="MsoNormal"> <u></u><u></u></p>
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<p class="MsoNormal"> <u></u><u></u></p>
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<p class="MsoNormal">Thanks,<u></u><u></u></p>
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<p class="MsoNormal">Sumit<u></u><u></u></p>
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