Program NEB v.6.8 starts on 28Aug2021 at 18:41:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 36 29051 MiB available memory on the printing compute node when the environment starts Parsing file: neb.in Reading input from pw_1.in file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= SLA+PW+GGX+VDW1 ( 1 4 2 0 1 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Reading input from pw_2.in file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= SLA+PW+GGX+VDW1 ( 1 4 2 0 1 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Reading input from pw_3.in file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= SLA+PW+GGX+VDW1 ( 1 4 2 0 1 0 0) Any further DFT definition will be discarded Please, verify this is what you really want File ./ufu_1/ufu.update deleted, as requested File ./ufu_1/PW.out deleted, as requested initial path length = 13.9849 bohr initial inter-image distance = 1.7481 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 9 nstep_path = 198 CI_scheme = auto first_last_opt = T use_freezing = F ds = 1.0000 a.u. k_max = 0.7000 a.u. k_min = 0.1000 a.u. suggested k_max = 0.6169 a.u. suggested k_min = 0.0881 a.u. path_thr = 0.0500 eV / A ------------------------------ iteration 1 ------------------------------ tcpu = 0.4 self-consistency for image 1 tcpu = 384.4 self-consistency for image 2 tcpu = 772.1 self-consistency for image 3 tcpu = 1159.7 self-consistency for image 4 tcpu = 1586.4 self-consistency for image 5 tcpu = 2068.3 self-consistency for image 6 tcpu = 2561.5 self-consistency for image 7 tcpu = 3026.6 self-consistency for image 8 tcpu = 3464.6 self-consistency for image 9 activation energy (->) = 10.425991 eV activation energy (<-) = 10.426004 eV image energy (eV) error (eV/A) frozen 1 -9902.3393049 0.019624 F 2 -9898.9081255 24.899182 F 3 -9891.9648307 59.044711 F 4 -9898.5540911 35.787786 F 5 -9902.1723517 0.034979 F 6 -9898.5301177 35.960908 F 7 -9891.9133143 59.325268 F 8 -9898.8974602 24.953310 F 9 -9902.3393184 0.016690 F climbing image = 7 path length = 13.985 bohr inter-image distance = 1.748 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 3872.7 self-consistency for image 1 tcpu = 3967.5 self-consistency for image 2 tcpu = 4280.0 self-consistency for image 3 tcpu = 4644.0 self-consistency for image 4 tcpu = 4958.0 self-consistency for image 5 tcpu = 5079.5 self-consistency for image 6 tcpu = 5413.3 self-consistency for image 7 tcpu = 5864.8 self-consistency for image 8 tcpu = 6244.4 self-consistency for image 9 activation energy (->) = 1.452129 eV activation energy (<-) = 1.452151 eV image energy (eV) error (eV/A) frozen 1 -9902.3393107 0.019479 F 2 -9901.0095551 14.161811 F 3 -9901.0537916 6.415710 F 4 -9900.8899140 15.022518 F 5 -9902.1723647 0.017936 F 6 -9900.8871822 10.188195 F 7 -9901.0553172 6.374325 F 8 -9901.0073922 14.156271 F 9 -9902.3393331 0.018998 F climbing image = 6 path length = 14.084 bohr inter-image distance = 1.760 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 6395.4 self-consistency for image 1 tcpu = 6542.2 self-consistency for image 2 tcpu = 6934.7 self-consistency for image 3 tcpu = 7293.3 self-consistency for image 4 tcpu = 7746.3 self-consistency for image 5 tcpu = 7922.8 self-consistency for image 6 tcpu = 8316.0 self-consistency for image 7 tcpu = 8679.0 self-consistency for image 8 tcpu = 9070.8 self-consistency for image 9 activation energy (->) = 0.724139 eV activation energy (<-) = 0.724161 eV image energy (eV) error (eV/A) frozen 1 -9902.3393253 0.017074 F 2 -9901.9180914 7.684491 F 3 -9901.6176549 3.261890 F 4 -9901.7984072 4.556857 F 5 -9902.1723899 1.293271 F 6 -9901.8299973 6.293837 F 7 -9901.6151858 1.836977 F 8 -9901.9168430 7.678507 F 9 -9902.3393464 0.016325 F climbing image = 7 path length = 14.223 bohr inter-image distance = 1.778 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 9219.3 self-consistency for image 1 tcpu = 9395.1 self-consistency for image 2 tcpu = 9794.6 self-consistency for image 3 tcpu = 10148.6 self-consistency for image 4 tcpu = 10554.7 self-consistency for image 5 tcpu = 10874.5 self-consistency for image 6 tcpu = 11290.4 self-consistency for image 7 tcpu = 11643.1 self-consistency for image 8 tcpu = 12063.4 self-consistency for image 9 activation energy (->) = 0.538927 eV activation energy (<-) = 0.538946 eV image energy (eV) error (eV/A) frozen 1 -9902.3393766 0.017271 F 2 -9901.9491748 2.836242 F 3 -9901.8004496 2.197514 F 4 -9901.8844279 2.045112 F 5 -9902.1723229 0.205348 F 6 -9901.8924750 1.368733 F 7 -9901.8006096 2.825557 F 8 -9901.9482409 2.211092 F 9 -9902.3393955 0.016930 F climbing image = 3 path length = 14.256 bohr inter-image distance = 1.782 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 12237.8 self-consistency for image 1 tcpu = 12384.8 self-consistency for image 2 tcpu = 12800.6 self-consistency for image 3 tcpu = 13137.1 self-consistency for image 4 tcpu = 13523.9 self-consistency for image 5 tcpu = 13751.2 self-consistency for image 6 tcpu = 14080.0 self-consistency for image 7 tcpu = 14450.8 self-consistency for image 8 tcpu = 14815.5 self-consistency for image 9 activation energy (->) = 0.456769 eV activation energy (<-) = 0.456787 eV image energy (eV) error (eV/A) frozen 1 -9902.3394093 0.018090 F 2 -9901.9997925 1.828244 F 3 -9901.8841471 1.610881 F 4 -9901.9552061 1.806725 F 5 -9902.1723939 0.549129 F 6 -9901.9528311 2.232703 F 7 -9901.8826402 1.047498 F 8 -9902.0041609 2.250630 F 9 -9902.3394272 0.016866 F climbing image = 7 path length = 14.247 bohr inter-image distance = 1.781 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 14990.7 self-consistency for image 1 tcpu = 15243.5 self-consistency for image 2 tcpu = 15660.1 self-consistency for image 3 tcpu = 16081.1 self-consistency for image 4 tcpu = 16468.4 self-consistency for image 5 tcpu = 16815.1 self-consistency for image 6 tcpu = 17198.3 self-consistency for image 7 tcpu = 17646.9 self-consistency for image 8 tcpu = 18074.4 self-consistency for image 9 activation energy (->) = 0.297904 eV activation energy (<-) = 0.297915 eV image energy (eV) error (eV/A) frozen 1 -9902.3395254 0.017154 F 2 -9902.0928924 2.766986 F 3 -9902.0421897 1.205435 F 4 -9902.0697814 4.330710 F 5 -9902.1725680 0.072350 F 6 -9902.0631524 3.398620 F 7 -9902.0416217 0.853483 F 8 -9902.0945879 3.497082 F 9 -9902.3395371 0.016695 F climbing image = 7 path length = 14.388 bohr inter-image distance = 1.798 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 18331.8 self-consistency for image 1 tcpu = 18482.8 self-consistency for image 2 tcpu = 18921.0 self-consistency for image 3 tcpu = 19307.9 self-consistency for image 4 tcpu = 19683.0 self-consistency for image 5 tcpu = 19961.7 self-consistency for image 6 tcpu = 20322.1 self-consistency for image 7 tcpu = 20712.3 self-consistency for image 8 tcpu = 21234.9 self-consistency for image 9 activation energy (->) = 0.332619 eV activation energy (<-) = 0.332627 eV image energy (eV) error (eV/A) frozen 1 -9902.3394955 0.017816 F 2 -9902.0859244 1.065676 F 3 -9902.0068767 0.792069 F 4 -9902.0555201 1.787098 F 5 -9902.1725419 0.052081 F 6 -9902.0555578 1.216628 F 7 -9902.0073524 3.182892 F 8 -9902.0866063 0.855466 F 9 -9902.3395040 0.016694 F climbing image = 3 path length = 14.333 bohr inter-image distance = 1.792 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 21427.9 self-consistency for image 1 tcpu = 21694.9 self-consistency for image 2 tcpu = 22140.9 self-consistency for image 3 tcpu = 22580.2 self-consistency for image 4 tcpu = 23088.8 self-consistency for image 5 tcpu = 23457.8 self-consistency for image 6 tcpu = 23915.8 self-consistency for image 7 tcpu = 24396.2 self-consistency for image 8 tcpu = 24830.1 self-consistency for image 9 activation energy (->) = 0.298252 eV activation energy (<-) = 0.298253 eV image energy (eV) error (eV/A) frozen 1 -9902.3395451 0.015125 F 2 -9902.1127932 0.853753 F 3 -9902.0415606 1.991739 F 4 -9902.0844940 1.400457 F 5 -9902.1726002 0.016226 F 6 -9902.0842507 1.074765 F 7 -9902.0412934 0.582530 F 8 -9902.1145229 0.846603 F 9 -9902.3395460 0.017724 F climbing image = 7 path length = 14.380 bohr inter-image distance = 1.798 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 25047.9 self-consistency for image 1 tcpu = 25354.1 self-consistency for image 2 tcpu = 25783.0 self-consistency for image 3 tcpu = 26273.5 self-consistency for image 4 tcpu = 26734.0 self-consistency for image 5 tcpu = 27084.7 self-consistency for image 6 tcpu = 27534.2 self-consistency for image 7 tcpu = 27952.8 self-consistency for image 8 tcpu = 28392.1 self-consistency for image 9 activation energy (->) = 0.275574 eV activation energy (<-) = 0.275582 eV image energy (eV) error (eV/A) frozen 1 -9902.3396302 0.016292 F 2 -9902.1341520 1.868316 F 3 -9902.0640558 0.330068 F 4 -9902.1079531 0.774999 F 5 -9902.1726887 0.085439 F 6 -9902.1069783 1.680888 F 7 -9902.0649642 4.825949 F 8 -9902.1353949 0.563663 F 9 -9902.3396382 0.016985 F climbing image = 3 path length = 14.442 bohr inter-image distance = 1.805 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 28700.2 self-consistency for image 1 tcpu = 28887.7 self-consistency for image 2 tcpu = 29255.7 self-consistency for image 3 tcpu = 29621.5 self-consistency for image 4 tcpu = 29979.3 self-consistency for image 5 tcpu = 30175.0 self-consistency for image 6 tcpu = 30444.6 self-consistency for image 7 tcpu = 30845.9 self-consistency for image 8 tcpu = 31098.0 self-consistency for image 9 activation energy (->) = 0.273716 eV activation energy (<-) = 0.273734 eV image energy (eV) error (eV/A) frozen 1 -9902.3396566 0.016863 F 2 -9902.1312325 1.197081 F 3 -9902.0670319 0.612837 F 4 -9902.1125401 0.209074 F 5 -9902.1727243 0.738090 F 6 -9902.1072163 0.893022 F 7 -9902.0659404 0.414311 F 8 -9902.1400849 1.681037 F 9 -9902.3396742 0.016092 F climbing image = 7 path length = 14.442 bohr inter-image distance = 1.805 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 31303.9 self-consistency for image 1 tcpu = 31502.2 self-consistency for image 2 tcpu = 31857.3 self-consistency for image 3 tcpu = 32185.1 self-consistency for image 4 tcpu = 32434.1 self-consistency for image 5 tcpu = 32781.2 self-consistency for image 6 tcpu = 33093.4 self-consistency for image 7 tcpu = 33313.0 self-consistency for image 8 tcpu = 33664.0 self-consistency for image 9 activation energy (->) = 0.271497 eV activation energy (<-) = 0.271508 eV image energy (eV) error (eV/A) frozen 1 -9902.3396887 0.014742 F 2 -9902.1298274 0.739565 F 3 -9902.0689116 0.368909 F 4 -9902.1143307 0.611959 F 5 -9902.1727048 0.186350 F 6 -9902.1101903 0.335530 F 7 -9902.0681917 0.307670 F 8 -9902.1366240 0.840803 F 9 -9902.3396998 0.015535 F climbing image = 7 path length = 14.441 bohr inter-image distance = 1.805 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 33855.0 self-consistency for image 1 tcpu = 34085.0 self-consistency for image 2 tcpu = 34458.6 self-consistency for image 3 tcpu = 34857.6 self-consistency for image 4 tcpu = 35242.1 self-consistency for image 5 tcpu = 35588.7 self-consistency for image 6 tcpu = 35960.0 self-consistency for image 7 tcpu = 36313.5 self-consistency for image 8 tcpu = 36691.3 self-consistency for image 9 activation energy (->) = 0.267882 eV activation energy (<-) = 0.267892 eV image energy (eV) error (eV/A) frozen 1 -9902.3397305 0.016742 F 2 -9902.1296077 0.359600 F 3 -9902.0726606 0.321429 F 4 -9902.1179808 0.412259 F 5 -9902.1727274 0.134150 F 6 -9902.1131717 0.225173 F 7 -9902.0718488 0.288323 F 8 -9902.1366640 0.436899 F 9 -9902.3397412 0.016376 F climbing image = 7 path length = 14.454 bohr inter-image distance = 1.807 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 36912.2 self-consistency for image 1 tcpu = 37192.2 self-consistency for image 2 tcpu = 37592.3 self-consistency for image 3 tcpu = 37961.8 self-consistency for image 4 tcpu = 38331.3 self-consistency for image 5 tcpu = 38665.3 self-consistency for image 6 tcpu = 39011.1 self-consistency for image 7 tcpu = 39417.0 self-consistency for image 8 tcpu = 39916.5 self-consistency for image 9 activation energy (->) = 0.257303 eV activation energy (<-) = 0.257317 eV image energy (eV) error (eV/A) frozen 1 -9902.3398819 0.016296 F 2 -9902.1293424 0.925887 F 3 -9902.0840641 0.230139 F 4 -9902.1288001 0.367711 F 5 -9902.1727223 0.061426 F 6 -9902.1217106 0.331970 F 7 -9902.0825788 0.204638 F 8 -9902.1367698 1.105868 F 9 -9902.3398961 0.015024 F climbing image = 7 path length = 14.493 bohr inter-image distance = 1.812 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 40242.1 self-consistency for image 1 tcpu = 40497.4 self-consistency for image 2 tcpu = 40885.4 self-consistency for image 3 tcpu = 41229.3 self-consistency for image 4 tcpu = 41602.3 self-consistency for image 5 tcpu = 41933.0 self-consistency for image 6 tcpu = 42305.0 self-consistency for image 7 tcpu = 42675.2 self-consistency for image 8 tcpu = 43036.8 self-consistency for image 9 activation energy (->) = 0.259324 eV activation energy (<-) = 0.259336 eV image energy (eV) error (eV/A) frozen 1 -9902.3398441 0.015173 F 2 -9902.1319325 0.168029 F 3 -9902.0816806 0.258401 F 4 -9902.1262903 0.196473 F 5 -9902.1727516 0.090567 F 6 -9902.1194906 0.188150 F 7 -9902.0805200 0.252586 F 8 -9902.1395291 0.248297 F 9 -9902.3398560 0.015411 F climbing image = 7 path length = 14.478 bohr inter-image distance = 1.810 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 43246.2 self-consistency for image 1 tcpu = 43397.1 self-consistency for image 2 tcpu = 43639.6 self-consistency for image 3 tcpu = 43902.5 self-consistency for image 4 tcpu = 44147.2 self-consistency for image 5 tcpu = 44365.4 self-consistency for image 6 tcpu = 44568.3 self-consistency for image 7 tcpu = 44787.5 self-consistency for image 8 tcpu = 45009.4 self-consistency for image 9 activation energy (->) = 0.257587 eV activation energy (<-) = 0.257598 eV image energy (eV) error (eV/A) frozen 1 -9902.3398636 0.016881 F 2 -9902.1332271 0.174896 F 3 -9902.0834522 0.254096 F 4 -9902.1276408 0.163064 F 5 -9902.1727596 0.082326 F 6 -9902.1205691 0.184071 F 7 -9902.0822768 0.253570 F 8 -9902.1409944 0.192828 F 9 -9902.3398743 0.016795 F climbing image = 7 path length = 14.481 bohr inter-image distance = 1.810 bohr ------------------------------ iteration 16 ------------------------------ tcpu = 45191.9 self-consistency for image 1 tcpu = 45439.5 self-consistency for image 2 tcpu = 45752.6 self-consistency for image 3 tcpu = 46089.4 self-consistency for image 4 tcpu = 46439.7 self-consistency for image 5 tcpu = 46757.6 self-consistency for image 6 tcpu = 47033.1 self-consistency for image 7 tcpu = 47367.6 self-consistency for image 8 tcpu = 47748.3 self-consistency for image 9 activation energy (->) = 0.251056 eV activation energy (<-) = 0.251075 eV image energy (eV) error (eV/A) frozen 1 -9902.3399554 0.017457 F 2 -9902.1386477 0.202304 F 3 -9902.0900034 0.233874 F 4 -9902.1319700 0.147199 F 5 -9902.1728064 0.021431 F 6 -9902.1242995 0.158180 F 7 -9902.0888996 0.233595 F 8 -9902.1468852 0.199229 F 9 -9902.3399750 0.017355 F climbing image = 7 path length = 14.493 bohr inter-image distance = 1.812 bohr ------------------------------ iteration 17 ------------------------------ tcpu = 48053.0 self-consistency for image 1 tcpu = 48365.3 self-consistency for image 2 tcpu = 48710.9 self-consistency for image 3 tcpu = 49082.8 self-consistency for image 4 tcpu = 49457.5 self-consistency for image 5 tcpu = 49815.4 self-consistency for image 6 tcpu = 50169.7 self-consistency for image 7 tcpu = 50505.2 self-consistency for image 8 tcpu = 50813.2 self-consistency for image 9 activation energy (->) = 0.243426 eV activation energy (<-) = 0.243441 eV image energy (eV) error (eV/A) frozen 1 -9902.3400771 0.015927 F 2 -9902.1449881 0.234808 F 3 -9902.0975843 0.222592 F 4 -9902.1362143 0.136336 F 5 -9902.1728928 0.057307 F 6 -9902.1284434 0.146591 F 7 -9902.0966512 0.221150 F 8 -9902.1533845 0.242091 F 9 -9902.3400922 0.015425 F climbing image = 7 path length = 14.511 bohr inter-image distance = 1.814 bohr ------------------------------ iteration 18 ------------------------------ tcpu = 51081.5 self-consistency for image 1 tcpu = 51387.6 self-consistency for image 2 tcpu = 51794.6 self-consistency for image 3 tcpu = 52193.6 self-consistency for image 4 tcpu = 52607.9 self-consistency for image 5 tcpu = 53086.9 self-consistency for image 6 tcpu = 53514.4 self-consistency for image 7 tcpu = 54014.9 self-consistency for image 8 tcpu = 54495.7 self-consistency for image 9 activation energy (->) = 0.212949 eV activation energy (<-) = 0.212977 eV image energy (eV) error (eV/A) frozen 1 -9902.3406433 0.019532 F 2 -9902.1686922 0.379497 F 3 -9902.1278936 0.436195 F 4 -9902.1479294 0.510279 F 5 -9902.1732329 0.445327 F 6 -9902.1440173 0.270251 F 7 -9902.1276946 0.276639 F 8 -9902.1781263 0.284095 F 9 -9902.3406716 0.019720 F climbing image = 7 path length = 14.689 bohr inter-image distance = 1.836 bohr ------------------------------ iteration 19 ------------------------------ tcpu = 54897.4 self-consistency for image 1 tcpu = 55042.3 self-consistency for image 2 tcpu = 55289.0 self-consistency for image 3 tcpu = 55578.0 self-consistency for image 4 tcpu = 55845.8 self-consistency for image 5 tcpu = 56170.9 self-consistency for image 6 tcpu = 56412.6 self-consistency for image 7 tcpu = 56674.8 self-consistency for image 8 tcpu = 56943.8 self-consistency for image 9 activation energy (->) = 0.212173 eV activation energy (<-) = 0.212200 eV image energy (eV) error (eV/A) frozen 1 -9902.3406418 0.014400 F 2 -9902.1679732 0.278071 F 3 -9902.1287298 0.147505 F 4 -9902.1495866 0.212027 F 5 -9902.1733124 0.219724 F 6 -9902.1448511 0.221889 F 7 -9902.1284691 0.153479 F 8 -9902.1774542 0.124386 F 9 -9902.3406692 0.016641 F climbing image = 7 path length = 14.679 bohr inter-image distance = 1.835 bohr ------------------------------ iteration 20 ------------------------------ tcpu = 57129.3 self-consistency for image 1 tcpu = 57346.0 self-consistency for image 2 tcpu = 57691.1 self-consistency for image 3 tcpu = 58029.5 self-consistency for image 4 tcpu = 58341.7 self-consistency for image 5 tcpu = 58561.4 self-consistency for image 6 tcpu = 58848.9 self-consistency for image 7 tcpu = 59186.5 self-consistency for image 8 tcpu = 59480.1 self-consistency for image 9 activation energy (->) = 0.210326 eV activation energy (<-) = 0.210355 eV image energy (eV) error (eV/A) frozen 1 -9902.3406764 0.018817 F 2 -9902.1688163 0.188797 F 3 -9902.1306388 0.141279 F 4 -9902.1508894 0.205272 F 5 -9902.1733643 0.166134 F 6 -9902.1461863 0.198863 F 7 -9902.1303506 0.141892 F 8 -9902.1786503 0.093206 F 9 -9902.3407055 0.018036 F climbing image = 7 path length = 14.697 bohr inter-image distance = 1.837 bohr ------------------------------ iteration 21 ------------------------------ tcpu = 59763.0 self-consistency for image 1 tcpu = 60095.7 self-consistency for image 2 tcpu = 60492.2 self-consistency for image 3 tcpu = 60905.4 self-consistency for image 4 tcpu = 61305.9 self-consistency for image 5 tcpu = 61665.5 self-consistency for image 6 tcpu = 62057.6 self-consistency for image 7 tcpu = 62460.3 self-consistency for image 8 tcpu = 62846.8 self-consistency for image 9 activation energy (->) = 0.206641 eV activation energy (<-) = 0.206674 eV image energy (eV) error (eV/A) frozen 1 -9902.3407727 0.016723 F 2 -9902.1704495 0.092519 F 3 -9902.1345755 0.122349 F 4 -9902.1542684 0.126582 F 5 -9902.1735118 0.051267 F 6 -9902.1492855 0.105408 F 7 -9902.1341314 0.107728 F 8 -9902.1811905 0.091649 F 9 -9902.3408050 0.016844 F climbing image = 7 path length = 14.734 bohr inter-image distance = 1.842 bohr ------------------------------ iteration 22 ------------------------------ tcpu = 63147.6 self-consistency for image 1 tcpu = 63441.8 self-consistency for image 2 tcpu = 63771.8 self-consistency for image 3 tcpu = 64107.2 self-consistency for image 4 tcpu = 64411.3 self-consistency for image 5 tcpu = 64711.5 self-consistency for image 6 tcpu = 65036.7 self-consistency for image 7 tcpu = 65342.9 self-consistency for image 8 tcpu = 65656.6 self-consistency for image 9 activation energy (->) = 0.205233 eV activation energy (<-) = 0.205265 eV image energy (eV) error (eV/A) frozen 1 -9902.3408074 0.017244 F 2 -9902.1714631 0.114431 F 3 -9902.1360473 0.110518 F 4 -9902.1555626 0.080590 F 5 -9902.1735655 0.024110 F 6 -9902.1504314 0.075711 F 7 -9902.1355747 0.103652 F 8 -9902.1824131 0.087305 F 9 -9902.3408400 0.017629 F climbing image = 7 path length = 14.750 bohr inter-image distance = 1.844 bohr ------------------------------ iteration 23 ------------------------------ tcpu = 65957.0 self-consistency for image 1 tcpu = 66288.8 self-consistency for image 2 tcpu = 66624.6 self-consistency for image 3 tcpu = 67063.1 self-consistency for image 4 tcpu = 67396.6 self-consistency for image 5 tcpu = 67756.0 self-consistency for image 6 tcpu = 68067.4 self-consistency for image 7 tcpu = 68374.4 self-consistency for image 8 tcpu = 68698.6 self-consistency for image 9 activation energy (->) = 0.202807 eV activation energy (<-) = 0.202843 eV image energy (eV) error (eV/A) frozen 1 -9902.3408881 0.016590 F 2 -9902.1736672 0.127267 F 3 -9902.1384549 0.090452 F 4 -9902.1570229 0.057389 F 5 -9902.1736886 0.020430 F 6 -9902.1520072 0.077915 F 7 -9902.1380810 0.092391 F 8 -9902.1846696 0.076625 F 9 -9902.3409240 0.017136 F climbing image = 7 path length = 14.778 bohr inter-image distance = 1.847 bohr ------------------------------ iteration 24 ------------------------------ tcpu = 68988.2 self-consistency for image 1 tcpu = 69429.9 self-consistency for image 2 tcpu = 69897.7 self-consistency for image 3 tcpu = 70359.2 self-consistency for image 4 tcpu = 70824.1 self-consistency for image 5 tcpu = 71327.3 self-consistency for image 6 tcpu = 71873.6 self-consistency for image 7 tcpu = 72375.5 self-consistency for image 8 tcpu = 72856.3 self-consistency for image 9 activation energy (->) = 0.216342 eV activation energy (<-) = 0.216401 eV image energy (eV) error (eV/A) frozen 1 -9902.3416028 0.034536 F 2 -9902.1843323 0.517182 F 3 -9902.1394688 0.944701 F 4 -9902.1252605 0.748418 F 5 -9902.1745965 0.099893 F 6 -9902.1416951 1.335440 F 7 -9902.1445760 2.818068 F 8 -9902.1967396 0.659892 F 9 -9902.3416610 0.021489 F climbing image = 4 path length = 15.125 bohr inter-image distance = 1.891 bohr ------------------------------ iteration 25 ------------------------------ tcpu = 73270.6 self-consistency for image 1 tcpu = 73646.2 self-consistency for image 2 tcpu = 74032.8 self-consistency for image 3 WARNING : scf convergence NOT achieved on image 3 cleaning-up extrapolation files NEB : 18h39m CPU 20h35m WALL This run was terminated on: 15:16:58 29Aug2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. -------------------------------------------------------