<html><head></head><body><div class="ydp820a2490yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false">Dear All</div><div dir="ltr" data-setdir="false">I'm doning NEB for dissociation reaction of SO2 to SO +O. But it is not converging for more than a week, and the <span>path length is increasing. </span></div><div dir="ltr" data-setdir="false"><span>Please tell me what is wrong in my input file:</span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false">below is the input & output files:</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><b>Input file:</b></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div> restart_mode = 'restart'</div><div> string_method = 'neb',</div><div> nstep_path = 800,</div><div> ds = 1.D0,</div><div> opt_scheme = "broyden",</div><div> num_of_images = 7,</div><div> CI_scheme = 'no-CI',</div><div> path_thr = 0.05D0,</div><div><br></div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div> calculation = "relax"</div><div><span style="white-space: pre-wrap;"> </span>prefix = 'SO2_neb'</div><div> outdir = './outdir'</div><div> pseudo_dir = '/home/yQE-test/pseudo/'</div><div><span style="white-space: pre-wrap;"> </span>restart_mode = 'from_scratch'</div><div> forc_conv_thr = 1.0e-03</div><div><span style="white-space: pre-wrap;"> </span>etot_conv_thr<span style="white-space: pre-wrap;"> </span>=<span style="white-space: pre-wrap;"> </span>1e-04</div><div> nstep = 200</div><div> !tefield = .TRUE</div><div><span style="white-space: pre-wrap;"> </span>!dipfield = .TRUE</div><div>/</div><div><br></div><div>&SYSTEM</div><div><span style="white-space: pre-wrap;"> </span>ibrav <span style="white-space: pre-wrap;"> </span>=<span style="white-space: pre-wrap;"> </span> 0</div><div> ecutrho = 270</div><div> ecutwfc = 45</div><div> nat = 111</div><div> ntyp = 4</div><div><span style="white-space: pre-wrap;"> </span>occupations='smearing',smearing='gaussian',degauss=0.005</div><div><span style="white-space: pre-wrap;"> </span>vdw_corr<span style="white-space: pre-wrap;"> </span>=<span style="white-space: pre-wrap;"> </span>'DFT-D2'</div><div><span style="white-space: pre-wrap;"> </span>!edir = 3<span style="white-space: pre-wrap;"> </span>,<span style="white-space: pre-wrap;"> </span>emaxpos = 0.6808,<span style="white-space: pre-wrap;"> </span>eopreg = 0.08<span style="white-space: pre-wrap;"> </span>,<span style="white-space: pre-wrap;"> </span>eamp = 0.001,<span style="white-space: pre-wrap;"> </span></div><div> <span style="white-space: pre-wrap;"> </span> nspin = 2</div><div><span style="white-space: pre-wrap;"> </span> starting_magnetization(1)= 0.01</div><div> <span style="white-space: pre-wrap;"> </span> </div><div>/</div><div>&ELECTRONS</div><div> conv_thr =<span style="white-space: pre-wrap;"> </span>1e-06</div><div> electron_maxstep = 200</div><div><span style="white-space: pre-wrap;"> </span>mixing_mode<span style="white-space: pre-wrap;"> </span>='local-TF'</div><div> mixing_beta = 0.3</div><div><br></div><div>/</div><div><br></div><div>&IONS</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div>3<span style="white-space: pre-wrap;"> </span>3<span style="white-space: pre-wrap;"> </span>1<span style="white-space: pre-wrap;"> </span>0<span style="white-space: pre-wrap;"> </span>0<span style="white-space: pre-wrap;"> </span>1</div><div><br></div><div>ATOMIC_SPECIES</div><div>Ni<span style="white-space: pre-wrap;"> </span>58.69340<span style="white-space: pre-wrap;"> </span>Ni.pbe-n-rrkjus_psl.0.1.UPF</div><div>P<span style="white-space: pre-wrap;"> </span>30.97376<span style="white-space: pre-wrap;"> </span>P.pbe-n-rrkjus_psl.1.0.0.UPF</div><div>S <span style="white-space: pre-wrap;"> </span>32.065 S.pbe-n-rrkjus_psl.1.0.0.UPF</div><div>O <span style="white-space: pre-wrap;"> </span>15.9999 O.pbe-n-rrkjus_psl.1.0.0.UPF </div><div>CELL_PARAMETERS {angstrom}</div><div> 11.765383541833 0.0000000000 0.0000000000</div><div> -5.88269177091652 10.1891210324947 0.0000000000</div><div> 0.0000000000 0.0000000000 30.9938690567585</div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS (angstrom)</div><div>S -1.181561037 6.155418563 12.124345096</div><div>O -1.100425541 4.672437254 11.356300976</div><div>O 0.190308001 6.839217965 11.448732238</div><div>Ni -2.738525121 4.763450297 0.239145520</div><div>Ni 3.139579474 1.358483744 0.232252034</div><div>Ni 3.135766403 8.150575392 0.235327906</div><div>Ni -4.673593720 8.104467836 1.780118367</div><div>.</div><div>.</div><div>.</div><div>.</div><div><br></div><div dir="ltr" data-setdir="false"><b>output file:</b></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div><div>Program NEB v.6.4.1 starts on 16Oct2020 at 11:35:32 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div><div> URL http://www.quantum-espresso.org", </div><div> in publications or presentations arising from this work. More details at</div><div> http://www.quantum-espresso.org/quote</div><div><br></div><div> Parallel version (MPI), running on 80 processors</div><div><br></div><div> MPI processes distributed on 5 nodes</div><div> R & G space division: proc/nbgrp/npool/nimage = 80</div><div><br></div><div> parsing_file_name: input.in</div><div> Reading input from pw_1.in</div><div> Message from routine read_upf::</div><div> </div><div><br></div><div> initial path length = 11.3145 bohr</div><div> initial inter-image distance = 1.8857 bohr</div><div> </div><div> string_method = neb</div><div> restart_mode = from_scratch</div><div> opt_scheme = broyden</div><div> num_of_images = 7</div><div> nstep_path = 800</div><div> CI_scheme = no-CI</div><div> first_last_opt = F</div><div> use_freezing = F</div><div> ds = 1.0000 a.u.</div><div> k_max = 0.1000 a.u.</div><div> k_min = 0.1000 a.u.</div><div> suggested k_max = 0.6169 a.u.</div><div> suggested k_min = 0.6169 a.u.</div><div> path_thr = 0.0500 eV / A</div><div><br></div><div> ------------------------------ iteration 1 ------------------------------</div><div><br></div><div> tcpu = 6.2 self-consistency for image 1</div><div> tcpu = 3675.5 self-consistency for image 2</div><div> tcpu = 7662.5 self-consistency for image 3</div><div> tcpu = 11422.7 self-consistency for image 4</div><div> tcpu = 15346.3 self-consistency for image 5</div><div> tcpu = 19108.7 self-consistency for image 6</div><div> tcpu = 22571.1 self-consistency for image 7</div><div><br></div><div> activation energy (->) = 70.216194 eV</div><div> activation energy (<-) = 71.022062 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92468.8536637 23.505267 F</div><div> 3 -92442.9691259 150.213122 F</div><div> 4 -92406.7311409 330.353055 F</div><div> 5 -92431.0052901 207.333777 F</div><div> 6 -92469.0661237 51.663167 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 11.314 bohr</div><div> inter-image distance = 1.886 bohr</div><div><br></div><div> ------------------------------ iteration 2 ------------------------------</div><div><br></div><div> tcpu = 26119.7 self-consistency for image 2</div><div> tcpu = 28731.5 self-consistency for image 3</div><div> tcpu = 31027.4 self-consistency for image 4</div><div> tcpu = 34094.2 self-consistency for image 5</div><div> tcpu = 36988.0 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 22.531451 eV</div><div> activation energy (<-) = 23.337319 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92469.5101428 22.300995 F</div><div> 3 -92454.4158842 70.627594 F</div><div> 4 -92461.1206812 34.307062 F</div><div> 5 -92464.4669859 46.783708 F</div><div> 6 -92471.4896125 37.765708 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 11.384 bohr</div><div> inter-image distance = 1.897 bohr</div><div><br></div><div> ------------------------------ iteration 3 ------------------------------</div><div><br></div><div> tcpu = 39172.0 self-consistency for image 2</div><div> tcpu = 41888.0 self-consistency for image 3</div><div> tcpu = 44777.8 self-consistency for image 4</div><div> tcpu = 47642.0 self-consistency for image 5</div><div> tcpu = 50615.2 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 13.435341 eV</div><div> activation energy (<-) = 14.241209 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92471.6434742 16.119604 F</div><div> 3 -92463.5119937 28.367753 F</div><div> 4 -92468.1466546 16.740841 F</div><div> 5 -92472.7705146 11.019872 F</div><div> 6 -92475.3040517 10.662908 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 11.502 bohr</div><div> inter-image distance = 1.917 bohr</div><div><br></div><div> ------------------------------ iteration 4 ------------------------------</div><div><br></div><div> tcpu = 53323.8 self-consistency for image 2</div><div> tcpu = 56077.9 self-consistency for image 3</div><div> tcpu = 59014.9 self-consistency for image 4</div><div> tcpu = 61990.6 self-consistency for image 5</div><div> tcpu = 64608.8 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 6.530687 eV</div><div> activation energy (<-) = 7.336554 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92474.0378392 7.910468 F</div><div> 3 -92470.4166483 13.061889 F</div><div> 4 -92471.2528453 9.923078 F</div><div> 5 -92474.2165523 4.209611 F</div><div> 6 -92476.2787664 3.450159 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 11.724 bohr</div><div> inter-image distance = 1.954 bohr</div><div><br></div><div> ------------------------------ iteration 5 ------------------------------</div><div><br></div><div> tcpu = 67273.9 self-consistency for image 2</div><div> tcpu = 70152.2 self-consistency for image 3</div><div> tcpu = 73153.1 self-consistency for image 4</div><div> tcpu = 76203.5 self-consistency for image 5</div><div> tcpu = 78824.8 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 3.710859 eV</div><div> activation energy (<-) = 4.516727 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92475.5387437 3.615458 F</div><div> 3 -92473.5622985 4.695416 F</div><div> 4 -92473.2364760 5.734324 F</div><div> 5 -92474.4833513 2.877608 F</div><div> 6 -92476.4425910 2.876700 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 12.038 bohr</div><div> inter-image distance = 2.006 bohr</div><div><br></div><div> ------------------------------ iteration 6 ------------------------------</div><div><br></div><div> tcpu = 81355.0 self-consistency for image 2</div><div> tcpu = 84402.5 self-consistency for image 3</div><div> tcpu = 87564.5 self-consistency for image 4</div><div> tcpu = 90568.2 self-consistency for image 5</div><div> tcpu = 93110.5 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 2.560838 eV</div><div> activation energy (<-) = 3.366706 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.0900010 1.040106 F</div><div> 3 -92474.7832671 2.988289 F</div><div> 4 -92474.3864972 2.085630 F</div><div> 5 -92474.8266397 1.998808 F</div><div> 6 -92476.6377600 0.667994 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 12.364 bohr</div><div> inter-image distance = 2.061 bohr</div><div><br></div><div> ------------------------------ iteration 7 ------------------------------</div><div><br></div><div> tcpu = 95248.7 self-consistency for image 2</div><div> tcpu = 98189.3 self-consistency for image 3</div><div> tcpu = 101337.9 self-consistency for image 4</div><div> tcpu = 104423.7 self-consistency for image 5</div><div> tcpu = 107076.7 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 2.125802 eV</div><div> activation energy (<-) = 2.931670 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.0736630 1.319140 F</div><div> 3 -92475.4151167 1.955048 F</div><div> 4 -92474.8215329 1.921925 F</div><div> 5 -92475.0627346 2.135695 F</div><div> 6 -92476.7117640 0.696381 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 12.868 bohr</div><div> inter-image distance = 2.145 bohr</div><div><br></div><div> ------------------------------ iteration 8 ------------------------------</div><div><br></div><div> tcpu = 108885.3 self-consistency for image 2</div><div> tcpu = 111194.4 self-consistency for image 3</div><div> tcpu = 113961.2 self-consistency for image 4</div><div> tcpu = 116506.3 self-consistency for image 5</div><div> tcpu = 118361.2 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 2.073805 eV</div><div> activation energy (<-) = 2.879673 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.1622863 0.861666 F</div><div> 3 -92475.4162307 2.192183 F</div><div> 4 -92474.8735300 1.631538 F</div><div> 5 -92475.0684015 1.824977 F</div><div> 6 -92476.7113576 0.606060 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 12.633 bohr</div><div> inter-image distance = 2.105 bohr</div><div><br></div></div><br></div><div dir="ltr" data-setdir="false">.</div><div dir="ltr" data-setdir="false">.</div><div dir="ltr" data-setdir="false">.</div><div dir="ltr" data-setdir="false">.</div><div dir="ltr" data-setdir="false">.</div><div dir="ltr" data-setdir="false">.</div><div dir="ltr" data-setdir="false"><div><div> reading file 'SO2_neb.path'</div><div><br></div><div> </div><div> string_method = neb</div><div> restart_mode = restart</div><div> opt_scheme = broyden</div><div> num_of_images = 7</div><div> nstep_path = 800</div><div> CI_scheme = no-CI</div><div> first_last_opt = F</div><div> use_freezing = F</div><div> ds = 1.0000 a.u.</div><div> k_max = 0.1000 a.u.</div><div> k_min = 0.1000 a.u.</div><div> suggested k_max = 0.6169 a.u.</div><div> suggested k_min = 0.6169 a.u.</div><div> path_thr = 0.0500 eV / A</div><div><br></div><div> ------------------------------ iteration 26 ------------------------------</div><div><br></div><div> tcpu = 6.2 self-consistency for image 2</div><div> tcpu = 3713.3 self-consistency for image 3</div><div> tcpu = 7137.5 self-consistency for image 4</div><div> tcpu = 10796.2 self-consistency for image 5</div><div> tcpu = 14447.3 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 0.640765 eV</div><div> activation energy (<-) = 1.446632 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.3065704 0.250516 F</div><div> 3 -92477.0673165 0.278078 F</div><div> 4 -92476.7787332 0.431860 F</div><div> 5 -92476.4800774 0.453182 F</div><div> 6 -92476.5576488 0.296200 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 17.545 bohr</div><div> inter-image distance = 2.924 bohr</div><div><br></div><div> ------------------------------ iteration 27 ------------------------------</div><div><br></div><div> tcpu = 18237.5 self-consistency for image 2</div><div> tcpu = 20736.0 self-consistency for image 3</div><div> tcpu = 23008.1 self-consistency for image 4</div><div> tcpu = 25721.8 self-consistency for image 5</div><div> tcpu = 28310.3 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 0.643277 eV</div><div> activation energy (<-) = 1.449145 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.3040583 0.235899 F</div><div> 3 -92477.0080434 0.474599 F</div><div> 4 -92476.8143156 0.678632 F</div><div> 5 -92476.4592005 0.597470 F</div><div> 6 -92476.4827638 0.224064 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 18.367 bohr</div><div> inter-image distance = 3.061 bohr</div><div><br></div><div> ------------------------------ iteration 28 ------------------------------</div><div><br></div><div> tcpu = 30382.0 self-consistency for image 2</div><div> tcpu = 32498.8 self-consistency for image 3</div><div> tcpu = 34597.5 self-consistency for image 4</div><div> tcpu = 37250.7 self-consistency for image 5</div><div> tcpu = 39649.7 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 0.651733 eV</div><div> activation energy (<-) = 1.457601 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.2956021 0.236096 F</div><div> 3 -92476.9388664 0.680956 F</div><div> 4 -92476.8025379 0.874373 F</div><div> 5 -92476.3933083 0.734403 F</div><div> 6 -92476.4272820 0.239132 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 19.115 bohr</div><div> inter-image distance = 3.186 bohr</div><div><br></div><div> ------------------------------ iteration 29 ------------------------------</div><div><br></div><div> tcpu = 41622.7 self-consistency for image 2</div><div> tcpu = 43787.2 self-consistency for image 3</div><div> tcpu = 45892.1 self-consistency for image 4</div><div> tcpu = 48482.6 self-consistency for image 5</div><div> tcpu = 50617.1 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 0.661553 eV</div><div> activation energy (<-) = 1.467420 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.2857825 0.249692 F</div><div> 3 -92476.8823826 0.778237 F</div><div> 4 -92476.7843580 1.002202 F</div><div> 5 -92476.3323697 0.748960 F</div><div> 6 -92476.3885082 0.238984 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 19.742 bohr</div><div> inter-image distance = 3.290 bohr</div><div><br></div><div> ------------------------------ iteration 30 ------------------------------</div><div><br></div><div> tcpu = 52474.3 self-consistency for image 2</div><div> tcpu = 54679.9 self-consistency for image 3</div><div> tcpu = 57012.5 self-consistency for image 4</div><div> tcpu = 59877.3 self-consistency for image 5</div><div> tcpu = 62490.2 self-consistency for image 6</div><div><br></div><div> activation energy (->) = 0.704760 eV</div><div> activation energy (<-) = 1.510628 eV</div><div><br></div><div> image energy (eV) error (eV/A) frozen</div><div><br></div><div> 1 -92476.9473351 0.023792 T</div><div> 2 -92476.2668397 0.342411 F</div><div> 3 -92476.7810889 0.907920 F</div><div> 4 -92476.7414553 1.153276 F</div><div> 5 -92476.2425749 0.898295 F</div><div> 6 -92476.3370447 0.341313 F</div><div> 7 -92477.7532028 0.024858 T</div><div><br></div><div> path length = 20.745 bohr</div><div> inter-image distance = 3.457 bohr</div><div><br></div><div> ------------------------------ iteration 31 ------------------------------</div><div><br></div><div> tcpu = 64431.3 self-consistency for image 2</div><div> tcpu = 66430.0 self-consistency for image 3</div><div> tcpu = 68491.4 self-consistency for image 4</div><div> tcpu = 70987.8 self-consistency for image 5</div><div><br></div></div><br></div><div><br></div></div><br></div></div></body></html>