<div dir="ltr">Dear Omar,<div>This:</div><div><span class="gmail-im" style="color:rgb(80,0,80);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><div> image energy (eV) error (eV/A) frozen</div><div> </div></span><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> 1 -92402.4972907 0.036606 T</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> 2 -92402.8008646 0.020347 F</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> 3 -92402.6789202 0.048720 F</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> 4 -92403.2726990 0.102631 F</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> 5 -92403.0642888 0.050277 F</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> 6 -92403.2377599 0.067121 F</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> 7 -92402.8058032 0.029355 T</div></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><br></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px">is a proof that you have not relaxed the initial and final structures before NEB (or done so with very lax convergence criteria). If you did, the error would have been close to zero for image 1 and 7. AFAIK the error is the component of the gradient normal to the NEB path, so for your start and end points it should be of similar magnitude as your final gradient during structure optimization. Try minimizing the initial and final structures with, say, forc_conv_thr = 1e-05.</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><br></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px">Best,</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px">Michal Krompiec</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px">Merck KGaA, Darmstadt, Germany</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 26 Oct 2020 at 12:40, Antoine Jay <<a href="mailto:ajay@laas.fr">ajay@laas.fr</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">There is an energy barrier:<br>the one between your intermediate minima and your final state.<br>There is no barrier between initial and intermediate minima.<br>You should wonder why you have an intermediate minima that is lower in energy (<0.4eV) than the final inserted molecule, this is why I was asking if it was enough relaxed.<br>Maybe the first exothermic reaction gives enough energy for the second...<br>But for sure, when you have such a multi-barriers reaction, a 7 images neb is not enough.<br>If you need accurate results, it is better to have 1 neb per barrier, as you have 1 CI per path.<br><br>Regards,<br><br>Antoine Jay<br>LAAS-CNRS<br>Toulouse, France<br><br>Le Lundi, Octobre 26, 2020 09:10 CET, Omer Mutasim <<a href="mailto:omermutasim@ymail.com" target="_blank">omermutasim@ymail.com</a>> a écrit:<br> <blockquote type="cite" cite="http://1785228599.3295423.1603699801705@mail.yahoo.com"> </blockquote><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"> </div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px">Dear Dr. Jay</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">I have relaxed the initial and final structures before neb. </span></span></div><div dir="ltr">Regarding simulation box, i'm using sqrt(3)*sqrt(3) supercell, the other five reaction steps converged well.</div><div dir="ltr">However, i have seen in the literature that similar catalyst resulted in such barrier-less dissociation.</div><div dir="ltr">So my question goes like : with this oscillated MEP , can i conclude it is barrier-less reaction ? or it is even necessary for barrier-less step to have no oscillation ?</div><div dir="ltr">does changing the adsorption site of the reactant (SO2) to less stable site might solve the issue ?</div><div dir="ltr"> </div><div dir="ltr">Regards</div></div><div id="gmail-m_-5768561837912427787yahoo_quoted_4643108545"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;color:rgb(38,40,42)"><div>On Monday, October 26, 2020, 11:25:36 AM GMT+4, Antoine Jay <<a href="mailto:ajay@laas.fr" target="_blank">ajay@laas.fr</a>> wrote:</div><div> </div><div> </div><div><div id="gmail-m_-5768561837912427787yiv3524044237">Dear Omer,<br>I think your initial and final minima have not been well relaxed.<br>When you fix the initial and final structures in a neb you must have relaxed them before, otherwise, you will have negative energy barriers.<br>Moreover, you may have rotation of molecules that return local minima if your simulation box is too small.<br><br>Regards,<br><br>Antoine Jay<br>LAAS-CNRS<br>Toulouse, France<br><br><br>Le Lundi, Octobre 26, 2020 06:39 CET, Omer Mutasim <<a href="mailto:omermutasim@ymail.com" target="_blank">omermutasim@ymail.com</a>> a écrit:<br> <blockquote type="cite"> </blockquote><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><div> </div><div> </div><div dir="ltr"><div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Thanks a lot Dr. Tamas & Dr. Jay. , it is very efficient procedure, it worked for me now for all reaction steps. cheers</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> </div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">However for one elementary step , particularly SO2 dissociation ( SO2 = SO+O ) i got the following activation barrier, (it hasn't finished yet, but expected to remain around these values since it doesn't change much):</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> </div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> ------------------------------ iteration 297 ------------------------------</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> </div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div><div> activation energy (->) = 0.000000 eV</div><div> activation energy (<-) = 0.308512 eV</div><div> </div><div> image energy (eV) error (eV/A) frozen</div><div> </div><div> 1 -92402.4972907 0.036606 T</div><div> 2 -92402.8008646 0.020347 F</div><div> 3 -92402.6789202 0.048720 F</div><div> 4 -92403.2726990 0.102631 F</div><div> 5 -92403.0642888 0.050277 F</div><div> 6 -92403.2377599 0.067121 F</div><div> 7 -92402.8058032 0.029355 T</div></div><div><div> activation energy (->) = 0.000000 eV</div><div> activation energy (<-) = 0.308512 eV</div></div></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> </div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> </div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Attached is the MEP curve. As you see in MEP graph , there is oscillation in energies.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">is it normal to get this oscillated MEP curve for such barrier-less reaction step ? if not, how to get rid of this oscillations ?</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">does using "CI" can increase this barrier a bit ?</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> </div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Thanks in advance</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> </div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Regards</div></div></div></div><div id="gmail-m_-5768561837912427787yiv3524044237yahoo_quoted_3736308814"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px;color:rgb(38,40,42)"><div>On Wednesday, October 21, 2020, 11:04:14 PM GMT+4, Omer Mutasim <<a href="mailto:omermutasim@ymail.com" target="_blank">omermutasim@ymail.com</a>> wrote:</div><div> </div><div> </div><div><div id="gmail-m_-5768561837912427787yiv3524044237"><div>Very helpful ideas.<div>But after pre-converging with inexpensive parameters, i will get first & last image that are different than my actual images with higher parameters ( k-pointss, cutoff,..)</div><div>So then how i can use this pre-converged path for my actual settings? <br clear="none"><br clear="none"><a rel="nofollow" shape="rect" href="https://overview.mail.yahoo.com/?.src=iOS" target="_blank">Sent from Yahoo Mail for iPhone</a><br clear="none"> <div id="gmail-m_-5768561837912427787yiv3524044237yqt21794"><p style="font-size:15px;color:rgb(113,95,250);padding-top:15px;margin-top:0px">On Wednesday, October 21, 2020, 3:06 PM, Tamas Karpati <<a href="mailto:tkarpati@gmail.com" target="_blank">tkarpati@gmail.com</a>> wrote:</p><blockquote><div dir="ltr">Dear Omar,</div><div dir="ltr"> </div><div dir="ltr">Hope it helps, just some ideas:</div><div dir="ltr">- I could tell more if you would attach the whole input file (ie. the</div><div dir="ltr">structures).</div><div dir="ltr">- Without knowing the structures only I can give some hints:</div><div dir="ltr"> -- Try using smaller PW basis and lower ecutwfc, ecutrho to speed up</div><div dir="ltr">your simulation.</div><div dir="ltr"> -- When you obtain something more reliable result, you can change</div><div dir="ltr">back to the higher basis.</div><div dir="ltr"> -- Try leaving opt_scheme at its default value.</div><div dir="ltr"> -- For such a reaction (dissociation of such a polarized molecule) you should</div><div dir="ltr"> expect a barrier, therefore CI_scheme should be anything except for no-CI.</div><div dir="ltr"> -- The best is if you can specify the CI manually in the</div><div dir="ltr">CLIMBING_IMAGES section</div><div dir="ltr"> (choose the CI_scheme accordingly).</div><div dir="ltr">Bests,</div><div dir="ltr"> t</div><div dir="ltr"> </div><div dir="ltr">On Tue, Oct 20, 2020 at 6:53 PM Omer Mutasim <<a rel="nofollow" shape="rect" href="mailto:omermutasim@ymail.com" target="_blank">omermutasim@ymail.com</a>> wrote:</div><div dir="ltr">></div><div dir="ltr">> Dear All</div><div dir="ltr">> I'm doning NEB for dissociation reaction of SO2 to SO +O. But it is not converging for more than a week, and the path length is increasing.</div><div dir="ltr">> Please tell me what is wrong in my input file:</div><div dir="ltr">></div><div dir="ltr">> below is the input & output files:</div><div dir="ltr">></div><div dir="ltr">> Input file:</div><div dir="ltr">></div><div dir="ltr">> BEGIN</div><div dir="ltr">> BEGIN_PATH_INPUT</div><div dir="ltr">> &PATH</div><div dir="ltr">> restart_mode = 'restart'</div><div dir="ltr">> string_method = 'neb',</div><div dir="ltr">> nstep_path = 800,</div><div dir="ltr">> ds = 1.D0,</div><div dir="ltr">> opt_scheme = "broyden",</div><div dir="ltr">> num_of_images = 7,</div><div dir="ltr">> CI_scheme = 'no-CI',</div><div dir="ltr">> path_thr = 0.05D0,</div><div dir="ltr">></div><div dir="ltr">> /</div><div dir="ltr">> END_PATH_INPUT</div><div dir="ltr">> BEGIN_ENGINE_INPUT</div><div dir="ltr">> &CONTROL</div><div dir="ltr">> calculation = "relax"</div><div dir="ltr">> prefix = 'SO2_neb'</div><div dir="ltr">> outdir = './outdir'</div><div dir="ltr">> pseudo_dir = '/home/yQE-test/pseudo/'</div><div dir="ltr">> restart_mode = 'from_scratch'</div><div dir="ltr">> forc_conv_thr = 1.0e-03</div><div dir="ltr">> etot_conv_thr = 1e-04</div><div dir="ltr">> nstep = 200</div><div dir="ltr">> !tefield = .TRUE</div><div dir="ltr">> !dipfield = .TRUE</div><div dir="ltr">> /</div><div dir="ltr">></div><div dir="ltr">> &SYSTEM</div><div dir="ltr">> ibrav = 0</div><div dir="ltr">> ecutrho = 270</div><div dir="ltr">> ecutwfc = 45</div><div dir="ltr">> nat = 111</div><div dir="ltr">> ntyp = 4</div><div dir="ltr">> occupations='smearing',smearing='gaussian',degauss=0.005</div><div dir="ltr">> vdw_corr = 'DFT-D2'</div><div dir="ltr">> !edir = 3 , emaxpos = 0.6808, eopreg = 0.08 , eamp = 0.001,</div><div dir="ltr">> nspin = 2</div><div dir="ltr">> starting_magnetization(1)= 0.01</div><div dir="ltr">></div><div dir="ltr">> /</div><div dir="ltr">> &ELECTRONS</div><div dir="ltr">> conv_thr = 1e-06</div><div dir="ltr">> electron_maxstep = 200</div><div dir="ltr">> mixing_mode ='local-TF'</div><div dir="ltr">> mixing_beta = 0.3</div><div dir="ltr">></div><div dir="ltr">> /</div><div dir="ltr">></div><div dir="ltr">> &IONS</div><div dir="ltr">> /</div><div dir="ltr">></div><div dir="ltr">> K_POINTS {automatic}</div><div dir="ltr">> 3 3 1 0 0 1</div><div dir="ltr">></div><div dir="ltr">> ATOMIC_SPECIES</div><div dir="ltr">> Ni 58.69340 Ni.pbe-n-rrkjus_psl.0.1.UPF</div><div dir="ltr">> P 30.97376 P.pbe-n-rrkjus_psl.1.0.0.UPF</div><div dir="ltr">> S 32.065 S.pbe-n-rrkjus_psl.1.0.0.UPF</div><div dir="ltr">> O 15.9999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div><div dir="ltr">> CELL_PARAMETERS {angstrom}</div><div dir="ltr">> 11.765383541833 0.0000000000 0.0000000000</div><div dir="ltr">> -5.88269177091652 10.1891210324947 0.0000000000</div><div dir="ltr">> 0.0000000000 0.0000000000 30.9938690567585</div><div dir="ltr">> BEGIN_POSITIONS</div><div dir="ltr">> FIRST_IMAGE</div><div dir="ltr">> ATOMIC_POSITIONS (angstrom)</div><div dir="ltr">> S -1.181561037 6.155418563 12.124345096</div><div dir="ltr">> O -1.100425541 4.672437254 11.356300976</div><div dir="ltr">> O 0.190308001 6.839217965 11.448732238</div><div dir="ltr">> Ni -2.738525121 4.763450297 0.239145520</div><div dir="ltr">> Ni 3.139579474 1.358483744 0.232252034</div><div dir="ltr">> Ni 3.135766403 8.150575392 0.235327906</div><div dir="ltr">> Ni -4.673593720 8.104467836 1.780118367</div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">></div><div dir="ltr">> output file:</div><div dir="ltr">></div><div dir="ltr">> Program NEB v.6.4.1 starts on 16Oct2020 at 11:35:32</div><div dir="ltr">></div><div dir="ltr">> This program is part of the open-source Quantum ESPRESSO suite</div><div dir="ltr">> for quantum simulation of materials; please cite</div><div dir="ltr">> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div dir="ltr">> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div><div dir="ltr">> URL <a rel="nofollow" shape="rect" href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",</div><div dir="ltr">> in publications or presentations arising from this work. More details at</div><div dir="ltr">> <a rel="nofollow" shape="rect" href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div><div dir="ltr">></div><div dir="ltr">> Parallel version (MPI), running on 80 processors</div><div dir="ltr">></div><div dir="ltr">> MPI processes distributed on 5 nodes</div><div dir="ltr">> R & G space division: proc/nbgrp/npool/nimage = 80</div><div dir="ltr">></div><div dir="ltr">> parsing_file_name: <a href="http://input.in" target="_blank">input.in</a></div><div dir="ltr">> Reading input from <a href="http://pw_1.in" target="_blank">pw_1.in</a></div><div dir="ltr">> Message from routine read_upf::</div><div dir="ltr">></div><div dir="ltr">></div><div dir="ltr">> initial path length = 11.3145 bohr</div><div dir="ltr">> initial inter-image distance = 1.8857 bohr</div><div dir="ltr">></div><div dir="ltr">> string_method = neb</div><div dir="ltr">> restart_mode = from_scratch</div><div dir="ltr">> opt_scheme = broyden</div><div dir="ltr">> num_of_images = 7</div><div dir="ltr">> nstep_path = 800</div><div dir="ltr">> CI_scheme = no-CI</div><div dir="ltr">> first_last_opt = F</div><div dir="ltr">> use_freezing = F</div><div dir="ltr">> ds = 1.0000 a.u.</div><div dir="ltr">> k_max = 0.1000 a.u.</div><div dir="ltr">> k_min = 0.1000 a.u.</div><div dir="ltr">> suggested k_max = 0.6169 a.u.</div><div dir="ltr">> suggested k_min = 0.6169 a.u.</div><div dir="ltr">> path_thr = 0.0500 eV / A</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 1 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 6.2 self-consistency for image 1</div><div dir="ltr">> tcpu = 3675.5 self-consistency for image 2</div><div dir="ltr">> tcpu = 7662.5 self-consistency for image 3</div><div dir="ltr">> tcpu = 11422.7 self-consistency for image 4</div><div dir="ltr">> tcpu = 15346.3 self-consistency for image 5</div><div dir="ltr">> tcpu = 19108.7 self-consistency for image 6</div><div dir="ltr">> tcpu = 22571.1 self-consistency for image 7</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 70.216194 eV</div><div dir="ltr">> activation energy (<-) = 71.022062 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92468.8536637 23.505267 F</div><div dir="ltr">> 3 -92442.9691259 150.213122 F</div><div dir="ltr">> 4 -92406.7311409 330.353055 F</div><div dir="ltr">> 5 -92431.0052901 207.333777 F</div><div dir="ltr">> 6 -92469.0661237 51.663167 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 11.314 bohr</div><div dir="ltr">> inter-image distance = 1.886 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 2 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 26119.7 self-consistency for image 2</div><div dir="ltr">> tcpu = 28731.5 self-consistency for image 3</div><div dir="ltr">> tcpu = 31027.4 self-consistency for image 4</div><div dir="ltr">> tcpu = 34094.2 self-consistency for image 5</div><div dir="ltr">> tcpu = 36988.0 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 22.531451 eV</div><div dir="ltr">> activation energy (<-) = 23.337319 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92469.5101428 22.300995 F</div><div dir="ltr">> 3 -92454.4158842 70.627594 F</div><div dir="ltr">> 4 -92461.1206812 34.307062 F</div><div dir="ltr">> 5 -92464.4669859 46.783708 F</div><div dir="ltr">> 6 -92471.4896125 37.765708 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 11.384 bohr</div><div dir="ltr">> inter-image distance = 1.897 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 3 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 39172.0 self-consistency for image 2</div><div dir="ltr">> tcpu = 41888.0 self-consistency for image 3</div><div dir="ltr">> tcpu = 44777.8 self-consistency for image 4</div><div dir="ltr">> tcpu = 47642.0 self-consistency for image 5</div><div dir="ltr">> tcpu = 50615.2 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 13.435341 eV</div><div dir="ltr">> activation energy (<-) = 14.241209 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92471.6434742 16.119604 F</div><div dir="ltr">> 3 -92463.5119937 28.367753 F</div><div dir="ltr">> 4 -92468.1466546 16.740841 F</div><div dir="ltr">> 5 -92472.7705146 11.019872 F</div><div dir="ltr">> 6 -92475.3040517 10.662908 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 11.502 bohr</div><div dir="ltr">> inter-image distance = 1.917 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 4 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 53323.8 self-consistency for image 2</div><div dir="ltr">> tcpu = 56077.9 self-consistency for image 3</div><div dir="ltr">> tcpu = 59014.9 self-consistency for image 4</div><div dir="ltr">> tcpu = 61990.6 self-consistency for image 5</div><div dir="ltr">> tcpu = 64608.8 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 6.530687 eV</div><div dir="ltr">> activation energy (<-) = 7.336554 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92474.0378392 7.910468 F</div><div dir="ltr">> 3 -92470.4166483 13.061889 F</div><div dir="ltr">> 4 -92471.2528453 9.923078 F</div><div dir="ltr">> 5 -92474.2165523 4.209611 F</div><div dir="ltr">> 6 -92476.2787664 3.450159 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 11.724 bohr</div><div dir="ltr">> inter-image distance = 1.954 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 5 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 67273.9 self-consistency for image 2</div><div dir="ltr">> tcpu = 70152.2 self-consistency for image 3</div><div dir="ltr">> tcpu = 73153.1 self-consistency for image 4</div><div dir="ltr">> tcpu = 76203.5 self-consistency for image 5</div><div dir="ltr">> tcpu = 78824.8 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 3.710859 eV</div><div dir="ltr">> activation energy (<-) = 4.516727 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92475.5387437 3.615458 F</div><div dir="ltr">> 3 -92473.5622985 4.695416 F</div><div dir="ltr">> 4 -92473.2364760 5.734324 F</div><div dir="ltr">> 5 -92474.4833513 2.877608 F</div><div dir="ltr">> 6 -92476.4425910 2.876700 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 12.038 bohr</div><div dir="ltr">> inter-image distance = 2.006 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 6 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 81355.0 self-consistency for image 2</div><div dir="ltr">> tcpu = 84402.5 self-consistency for image 3</div><div dir="ltr">> tcpu = 87564.5 self-consistency for image 4</div><div dir="ltr">> tcpu = 90568.2 self-consistency for image 5</div><div dir="ltr">> tcpu = 93110.5 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 2.560838 eV</div><div dir="ltr">> activation energy (<-) = 3.366706 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.0900010 1.040106 F</div><div dir="ltr">> 3 -92474.7832671 2.988289 F</div><div dir="ltr">> 4 -92474.3864972 2.085630 F</div><div dir="ltr">> 5 -92474.8266397 1.998808 F</div><div dir="ltr">> 6 -92476.6377600 0.667994 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 12.364 bohr</div><div dir="ltr">> inter-image distance = 2.061 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 7 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 95248.7 self-consistency for image 2</div><div dir="ltr">> tcpu = 98189.3 self-consistency for image 3</div><div dir="ltr">> tcpu = 101337.9 self-consistency for image 4</div><div dir="ltr">> tcpu = 104423.7 self-consistency for image 5</div><div dir="ltr">> tcpu = 107076.7 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 2.125802 eV</div><div dir="ltr">> activation energy (<-) = 2.931670 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.0736630 1.319140 F</div><div dir="ltr">> 3 -92475.4151167 1.955048 F</div><div dir="ltr">> 4 -92474.8215329 1.921925 F</div><div dir="ltr">> 5 -92475.0627346 2.135695 F</div><div dir="ltr">> 6 -92476.7117640 0.696381 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 12.868 bohr</div><div dir="ltr">> inter-image distance = 2.145 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 8 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 108885.3 self-consistency for image 2</div><div dir="ltr">> tcpu = 111194.4 self-consistency for image 3</div><div dir="ltr">> tcpu = 113961.2 self-consistency for image 4</div><div dir="ltr">> tcpu = 116506.3 self-consistency for image 5</div><div dir="ltr">> tcpu = 118361.2 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 2.073805 eV</div><div dir="ltr">> activation energy (<-) = 2.879673 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.1622863 0.861666 F</div><div dir="ltr">> 3 -92475.4162307 2.192183 F</div><div dir="ltr">> 4 -92474.8735300 1.631538 F</div><div dir="ltr">> 5 -92475.0684015 1.824977 F</div><div dir="ltr">> 6 -92476.7113576 0.606060 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 12.633 bohr</div><div dir="ltr">> inter-image distance = 2.105 bohr</div><div dir="ltr">></div><div dir="ltr">></div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">> .</div><div dir="ltr">> reading file 'SO2_neb.path'</div><div dir="ltr">></div><div dir="ltr">></div><div dir="ltr">> string_method = neb</div><div dir="ltr">> restart_mode = restart</div><div dir="ltr">> opt_scheme = broyden</div><div dir="ltr">> num_of_images = 7</div><div dir="ltr">> nstep_path = 800</div><div dir="ltr">> CI_scheme = no-CI</div><div dir="ltr">> first_last_opt = F</div><div dir="ltr">> use_freezing = F</div><div dir="ltr">> ds = 1.0000 a.u.</div><div dir="ltr">> k_max = 0.1000 a.u.</div><div dir="ltr">> k_min = 0.1000 a.u.</div><div dir="ltr">> suggested k_max = 0.6169 a.u.</div><div dir="ltr">> suggested k_min = 0.6169 a.u.</div><div dir="ltr">> path_thr = 0.0500 eV / A</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 26 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 6.2 self-consistency for image 2</div><div dir="ltr">> tcpu = 3713.3 self-consistency for image 3</div><div dir="ltr">> tcpu = 7137.5 self-consistency for image 4</div><div dir="ltr">> tcpu = 10796.2 self-consistency for image 5</div><div dir="ltr">> tcpu = 14447.3 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 0.640765 eV</div><div dir="ltr">> activation energy (<-) = 1.446632 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.3065704 0.250516 F</div><div dir="ltr">> 3 -92477.0673165 0.278078 F</div><div dir="ltr">> 4 -92476.7787332 0.431860 F</div><div dir="ltr">> 5 -92476.4800774 0.453182 F</div><div dir="ltr">> 6 -92476.5576488 0.296200 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 17.545 bohr</div><div dir="ltr">> inter-image distance = 2.924 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 27 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 18237.5 self-consistency for image 2</div><div dir="ltr">> tcpu = 20736.0 self-consistency for image 3</div><div dir="ltr">> tcpu = 23008.1 self-consistency for image 4</div><div dir="ltr">> tcpu = 25721.8 self-consistency for image 5</div><div dir="ltr">> tcpu = 28310.3 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 0.643277 eV</div><div dir="ltr">> activation energy (<-) = 1.449145 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.3040583 0.235899 F</div><div dir="ltr">> 3 -92477.0080434 0.474599 F</div><div dir="ltr">> 4 -92476.8143156 0.678632 F</div><div dir="ltr">> 5 -92476.4592005 0.597470 F</div><div dir="ltr">> 6 -92476.4827638 0.224064 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 18.367 bohr</div><div dir="ltr">> inter-image distance = 3.061 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 28 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 30382.0 self-consistency for image 2</div><div dir="ltr">> tcpu = 32498.8 self-consistency for image 3</div><div dir="ltr">> tcpu = 34597.5 self-consistency for image 4</div><div dir="ltr">> tcpu = 37250.7 self-consistency for image 5</div><div dir="ltr">> tcpu = 39649.7 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 0.651733 eV</div><div dir="ltr">> activation energy (<-) = 1.457601 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.2956021 0.236096 F</div><div dir="ltr">> 3 -92476.9388664 0.680956 F</div><div dir="ltr">> 4 -92476.8025379 0.874373 F</div><div dir="ltr">> 5 -92476.3933083 0.734403 F</div><div dir="ltr">> 6 -92476.4272820 0.239132 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 19.115 bohr</div><div dir="ltr">> inter-image distance = 3.186 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 29 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 41622.7 self-consistency for image 2</div><div dir="ltr">> tcpu = 43787.2 self-consistency for image 3</div><div dir="ltr">> tcpu = 45892.1 self-consistency for image 4</div><div dir="ltr">> tcpu = 48482.6 self-consistency for image 5</div><div dir="ltr">> tcpu = 50617.1 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 0.661553 eV</div><div dir="ltr">> activation energy (<-) = 1.467420 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.2857825 0.249692 F</div><div dir="ltr">> 3 -92476.8823826 0.778237 F</div><div dir="ltr">> 4 -92476.7843580 1.002202 F</div><div dir="ltr">> 5 -92476.3323697 0.748960 F</div><div dir="ltr">> 6 -92476.3885082 0.238984 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 19.742 bohr</div><div dir="ltr">> inter-image distance = 3.290 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 30 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 52474.3 self-consistency for image 2</div><div dir="ltr">> tcpu = 54679.9 self-consistency for image 3</div><div dir="ltr">> tcpu = 57012.5 self-consistency for image 4</div><div dir="ltr">> tcpu = 59877.3 self-consistency for image 5</div><div dir="ltr">> tcpu = 62490.2 self-consistency for image 6</div><div dir="ltr">></div><div dir="ltr">> activation energy (->) = 0.704760 eV</div><div dir="ltr">> activation energy (<-) = 1.510628 eV</div><div dir="ltr">></div><div dir="ltr">> image energy (eV) error (eV/A) frozen</div><div dir="ltr">></div><div dir="ltr">> 1 -92476.9473351 0.023792 T</div><div dir="ltr">> 2 -92476.2668397 0.342411 F</div><div dir="ltr">> 3 -92476.7810889 0.907920 F</div><div dir="ltr">> 4 -92476.7414553 1.153276 F</div><div dir="ltr">> 5 -92476.2425749 0.898295 F</div><div dir="ltr">> 6 -92476.3370447 0.341313 F</div><div dir="ltr">> 7 -92477.7532028 0.024858 T</div><div dir="ltr">></div><div dir="ltr">> path length = 20.745 bohr</div><div dir="ltr">> inter-image distance = 3.457 bohr</div><div dir="ltr">></div><div dir="ltr">> ------------------------------ iteration 31 ------------------------------</div><div dir="ltr">></div><div dir="ltr">> tcpu = 64431.3 self-consistency for image 2</div><div dir="ltr">> tcpu = 66430.0 self-consistency for image 3</div><div dir="ltr">> tcpu = 68491.4 self-consistency for image 4</div><div dir="ltr">> tcpu = 70987.8 self-consistency for image 5</div><div dir="ltr">></div><div dir="ltr">></div><div dir="ltr">></div><div dir="ltr">></div><div dir="ltr">> _______________________________________________</div><div dir="ltr">> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div dir="ltr">> users mailing list <a rel="nofollow" shape="rect" href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div 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target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div></div><br><br><br>
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