<html>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 <omermutasim@ymail.com> a écrit:<br /> <blockquote type="cite" cite="1785228599.3295423.1603699801705@mail.yahoo.com"> </blockquote><div class="ydp4afe3355yahoo-style-wrap" 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" data-setdir="false" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;">Dear Dr. Jay</div><div dir="ltr" data-setdir="false" 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" data-setdir="false" style="">Regarding simulation box, i'm using sqrt(3)*sqrt(3) supercell, the other five reaction steps converged well.</div><div dir="ltr" data-setdir="false" style="">However, i have seen in the literature that similar catalyst resulted in such barrier-less dissociation.</div><div dir="ltr" data-setdir="false" style="">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" data-setdir="false" style="">does changing the adsorption site of the reactant (SO2) to less stable site might solve the issue ?</div><div dir="ltr" data-setdir="false" style=""> </div><div dir="ltr" data-setdir="false" style="">Regards</div></div><div id="yahoo_quoted_4643108545" class="yahoo_quoted"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><div>On Monday, October 26, 2020, 11:25:36 AM GMT+4, Antoine Jay <ajay@laas.fr> wrote:</div><div> </div><div> </div><div><div id="yiv3524044237">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 <omermutasim@ymail.com> a écrit:<br /> <blockquote type="cite"> </blockquote><div class="yiv3524044237ydp3bf46ba0yahoo-style-wrap" 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="yiv3524044237yahoo_quoted_3736308814" class="yiv3524044237yahoo_quoted"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><div>On Wednesday, October 21, 2020, 11:04:14 PM GMT+4, Omer Mutasim <omermutasim@ymail.com> wrote:</div><div> </div><div> </div><div><div id="yiv3524044237"><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" target="_blank" href="https://overview.mail.yahoo.com/?.src=iOS">Sent from Yahoo Mail for iPhone</a><br clear="none" /> <div class="yiv3524044237yqt5182661713" id="yiv3524044237yqt21794"><p class="yiv3524044237yahoo-quoted-begin" style="font-size:15px;color:#715FFA;padding-top:15px;margin-top:0;">On Wednesday, October 21, 2020, 3:06 PM, Tamas Karpati <tkarpati@gmail.com> wrote:</p><blockquote class="yiv3524044237iosymail"><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" ymailto="mailto:omermutasim@ymail.com" target="_blank" href="mailto:omermutasim@ymail.com">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" target="_blank" href="http://www.quantum-espresso.org">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" target="_blank" href="http://www.quantum-espresso.org/quote">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: input.in</div><div dir="ltr">> Reading input from pw_1.in</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 (www.max-centre.eu)</div><div dir="ltr">> users mailing list <a rel="nofollow" shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" target="_blank" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></div><div dir="ltr">> <a rel="nofollow" shape="rect" target="_blank" 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