element(s): ['H', 'O'] AFLOW prototype label: AB_tP16_92_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.3303', '3.4415518', '0.87168765', '0.41875442', '0.0064889194', '0.16347125', '0.096676489', '0.28529579'] Parameter values for parameter set 1: ['4.1409', '1.8812335', '0.92909713', '0.29905445', '0.12597662', '0.05296338', '0.18333488', '0.21882133'] Parameter values for parameter set 2: ['3.326', '3.4024053', '0.8100756', '0.35315499', '0.0064663943', '0.22091196', '0.035440868', '0.28718425'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 14:51:52 -57.349492 2.634314 BFGS: 1 14:51:52 -57.725152 0.345547 BFGS: 2 14:51:52 -57.753797 0.323010 BFGS: 3 14:51:52 -57.659710 0.368034 BFGS: 4 14:51:52 -57.597986 1.367468 BFGS: 5 14:51:52 -57.711797 0.410211 BFGS: 6 14:51:52 -57.729427 0.387333 BFGS: 7 14:51:52 -57.771695 0.312632 BFGS: 8 14:51:52 -57.776317 0.308932 BFGS: 9 14:51:52 -57.792886 0.304808 BFGS: 10 14:51:52 -57.809951 0.303338 BFGS: 11 14:51:52 -57.838329 0.306040 BFGS: 12 14:51:52 -57.875983 0.312438 BFGS: 13 14:51:52 -57.896441 0.312590 BFGS: 14 14:51:52 -57.917190 0.312525 BFGS: 15 14:51:52 -57.938217 0.325496 BFGS: 16 14:51:52 -57.959503 0.342022 BFGS: 17 14:51:52 -57.981026 0.357006 BFGS: 18 14:51:52 -58.009594 0.369701 BFGS: 19 14:51:52 -58.045467 0.385736 BFGS: 20 14:51:52 -58.077082 0.395737 BFGS: 21 14:51:52 -58.099172 0.408413 BFGS: 22 14:51:52 -58.121221 0.420383 BFGS: 23 14:51:52 -58.143186 0.431820 BFGS: 24 14:51:53 -58.165054 0.442733 BFGS: 25 14:51:53 -58.186828 0.453091 BFGS: 26 14:51:53 -58.208512 0.462849 BFGS: 27 14:51:53 -58.230118 0.471955 BFGS: 28 14:51:53 -58.271233 0.476860 BFGS: 29 14:51:53 -58.296212 0.484551 BFGS: 30 14:51:53 -58.317686 0.492645 BFGS: 31 14:51:53 -58.339189 0.499624 BFGS: 32 14:51:53 -58.360706 0.505544 BFGS: 33 14:51:53 -58.382231 0.510366 BFGS: 34 14:51:53 -58.403765 0.514023 BFGS: 35 14:51:53 -58.425306 0.516432 BFGS: 36 14:51:53 -58.446851 0.517501 BFGS: 37 14:51:53 -58.468395 0.517127 BFGS: 38 14:51:53 -58.493870 0.516240 BFGS: 39 14:51:53 -58.515361 0.512780 BFGS: 40 14:51:53 -58.536827 0.507397 BFGS: 41 14:51:53 -58.567801 0.500215 BFGS: 42 14:51:53 -58.592622 0.492675 BFGS: 43 14:51:53 -58.613725 0.480937 BFGS: 44 14:51:53 -58.659756 0.465658 BFGS: 45 14:51:53 -58.684886 0.456293 BFGS: 46 14:51:54 -58.704627 0.440839 BFGS: 47 14:51:54 -58.746764 0.426134 BFGS: 48 14:51:54 -58.797226 0.404552 BFGS: 49 14:51:54 -58.814194 0.377386 BFGS: 50 14:51:54 -58.830460 0.344744 BFGS: 51 14:51:54 -58.845686 0.304695 BFGS: 52 14:51:54 -58.859475 0.254984 BFGS: 53 14:51:54 -58.871261 0.192759 BFGS: 54 14:51:54 -58.891452 0.109925 BFGS: 55 14:51:54 -58.895553 0.157299 BFGS: 56 14:51:54 -58.899193 0.194032 BFGS: 57 14:51:54 -58.897145 0.222604 BFGS: 58 14:51:54 -58.901892 0.212413 BFGS: 59 14:51:54 -58.906287 0.177052 BFGS: 60 14:51:54 -58.916895 0.124156 BFGS: 61 14:51:54 -58.923928 0.114881 BFGS: 62 14:51:54 -58.920643 0.120123 BFGS: 63 14:51:54 -58.933443 0.120421 BFGS: 64 14:51:54 -58.945835 0.112307 BFGS: 65 14:51:55 -58.950536 0.092828 BFGS: 66 14:51:55 -58.953364 0.064387 BFGS: 67 14:51:55 -58.954359 0.044048 BFGS: 68 14:51:55 -58.954719 0.036471 BFGS: 69 14:51:55 -58.955123 0.031138 BFGS: 70 14:51:55 -58.955510 0.048774 BFGS: 71 14:51:55 -58.956093 0.068778 BFGS: 72 14:51:55 -58.957095 0.086452 BFGS: 73 14:51:55 -58.959093 0.099526 BFGS: 74 14:51:55 -58.966133 0.098432 BFGS: 75 14:51:55 -58.959211 0.091852 BFGS: 76 14:51:55 -58.962288 0.076606 BFGS: 77 14:51:55 -58.984640 0.052830 BFGS: 78 14:51:55 -58.986763 0.040106 BFGS: 79 14:51:55 -58.987722 0.016458 BFGS: 80 14:51:55 -58.987865 0.011633 BFGS: 81 14:51:55 -58.987905 0.011302 BFGS: 82 14:51:55 -58.987926 0.011117 BFGS: 83 14:51:55 -58.988021 0.010752 BFGS: 84 14:51:56 -58.988200 0.012856 BFGS: 85 14:51:56 -58.988649 0.024697 BFGS: 86 14:51:56 -58.989528 0.039312 BFGS: 87 14:51:56 -58.987717 0.047839 BFGS: 88 14:51:56 -58.988741 0.045558 BFGS: 89 14:51:56 -58.989574 0.030172 BFGS: 90 14:51:56 -58.967727 0.007161 BFGS: 91 14:51:56 -58.967973 0.015968 BFGS: 92 14:51:56 -58.968030 0.010688 BFGS: 93 14:51:56 -58.968091 0.001321 BFGS: 94 14:51:56 -58.968093 0.000988 BFGS: 95 14:51:56 -58.968094 0.000382 BFGS: 96 14:51:56 -58.968095 0.000094 BFGS: 97 14:51:56 -58.968095 0.000020 BFGS: 98 14:51:56 -58.968095 0.000007 BFGS: 99 14:51:56 -58.968095 0.000002 BFGS: 100 14:51:56 -58.968095 0.000000 BFGS: 101 14:51:56 -58.968095 0.000000 BFGS: 102 14:51:56 -58.968095 0.000000 BFGS: 103 14:51:57 -58.968095 0.000000 Minimization converged after 103 steps. Maximum force component: 4.859818379967711e-09 eV/Angstrom Maximum stress component: 3.483737579912042e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.83869112 0.32254741 0.97797242] [0.16130888 0.67745259 0.47797242] [0.17745259 0.33869112 0.22797242] [0.82254741 0.66130888 0.72797242] [0.66130888 0.82254741 0.27202758] [0.33869112 0.17745259 0.77202758] [0.32254741 0.83869112 0.02202758] [0.67745259 0.16130888 0.52202758] [0.22153239 0.07829764 0.28806248] [0.77846761 0.92170236 0.78806248] [0.42170236 0.72153239 0.53806248] [0.57829764 0.27846761 0.03806248] [0.27846761 0.57829764 0.96193752] [0.72153239 0.42170236 0.46193752] [0.07829764 0.22153239 0.71193752] [0.92170236 0.77846761 0.21193752]] cellpar = Cell([[3.3178729178542383, -1.0641424162670955e-36, 6.70021478156481e-36], [2.21958573593694e-37, 3.317872917854237, 1.3368500952439132e-16], [-3.431524237330703e-36, 4.54265211793953e-16, 9.263369883315201]]) forces = [[ 3.60395647e-09 8.83032619e-10 -3.08374615e-09] [-3.60395647e-09 -8.83032619e-10 -3.08374615e-09] [-8.83032619e-10 3.60395647e-09 -3.08374615e-09] [ 8.83032619e-10 -3.60395647e-09 -3.08374615e-09] [-3.60395647e-09 8.83032619e-10 3.08374615e-09] [ 3.60395647e-09 -8.83032619e-10 3.08374615e-09] [ 8.83032619e-10 3.60395647e-09 3.08374615e-09] [-8.83032619e-10 -3.60395647e-09 3.08374615e-09] [-6.07503608e-10 -4.85981838e-09 3.26708648e-09] [ 6.07503608e-10 4.85981838e-09 3.26708648e-09] [ 4.85981838e-09 -6.07503608e-10 3.26708648e-09] [-4.85981838e-09 6.07503608e-10 3.26708648e-09] [ 6.07503608e-10 -4.85981838e-09 -3.26708648e-09] [-6.07503608e-10 4.85981838e-09 -3.26708648e-09] [-4.85981838e-09 -6.07503608e-10 -3.26708648e-09] [ 4.85981838e-09 6.07503608e-10 -3.26708648e-09]] stress = [-1.42593222e-10 -1.42593222e-10 -3.48373758e-10 -1.36501818e-25 6.41669932e-33 2.70138022e-48] energy per atom = -3.641939418535531 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.92909713 0.29905445 0.12597662] [0.05296338 0.18333488 0.21882133]] spacegroup = 92 cell = [[4.1409, 0, 0], [0, 4.1409, 0], [0, 0, 7.79]] ========================================= Step Time Energy fmax BFGS: 0 14:51:58 -58.458430 3.208237 BFGS: 1 14:51:58 -58.956583 1.014621 BFGS: 2 14:51:58 -59.146655 0.422284 BFGS: 3 14:51:58 -59.195101 0.422323 BFGS: 4 14:51:58 -59.230597 0.463840 BFGS: 5 14:51:58 -59.300065 0.398423 BFGS: 6 14:51:58 -59.319618 0.328460 BFGS: 7 14:51:58 -59.330375 0.272817 BFGS: 8 14:51:58 -59.341521 0.226643 BFGS: 9 14:51:58 -59.396332 0.398534 BFGS: 10 14:51:58 -59.447252 0.498548 BFGS: 11 14:51:58 -59.477004 0.563487 BFGS: 12 14:51:58 -59.508505 0.602473 BFGS: 13 14:51:58 -59.541022 0.622165 BFGS: 14 14:51:58 -59.573959 0.626724 BFGS: 15 14:51:58 -59.606765 0.618858 BFGS: 16 14:51:58 -59.638909 0.600427 BFGS: 17 14:51:58 -59.679756 0.573652 BFGS: 18 14:51:58 -59.716928 0.541484 BFGS: 19 14:51:58 -59.744493 0.500594 BFGS: 20 14:51:58 -59.779549 0.452218 BFGS: 21 14:51:58 -59.812800 0.397131 BFGS: 22 14:51:58 -59.840762 0.336886 BFGS: 23 14:51:58 -59.856342 0.268574 BFGS: 24 14:51:58 -59.896123 0.189948 BFGS: 25 14:51:58 -59.903711 0.108033 BFGS: 26 14:51:59 -59.907653 0.100335 BFGS: 27 14:51:59 -59.910900 0.114744 BFGS: 28 14:51:59 -59.931002 0.158902 BFGS: 29 14:51:59 -59.940465 0.242543 BFGS: 30 14:51:59 -59.952197 0.267937 BFGS: 31 14:51:59 -59.928767 0.213656 BFGS: 32 14:51:59 -59.941377 0.113557 BFGS: 33 14:51:59 -59.957569 0.053769 BFGS: 34 14:51:59 -59.959587 0.077310 BFGS: 35 14:51:59 -59.959891 0.087978 BFGS: 36 14:51:59 -59.960524 0.092705 BFGS: 37 14:51:59 -59.961672 0.099148 BFGS: 38 14:51:59 -59.964268 0.135601 BFGS: 39 14:51:59 -59.968165 0.178898 BFGS: 40 14:51:59 -59.971909 0.179995 BFGS: 41 14:51:59 -59.975463 0.150060 BFGS: 42 14:51:59 -59.980720 0.088286 BFGS: 43 14:51:59 -59.972061 0.030331 BFGS: 44 14:51:59 -59.965539 0.036672 BFGS: 45 14:51:59 -59.965719 0.034053 BFGS: 46 14:51:59 -59.975649 0.076496 BFGS: 47 14:51:59 -59.998054 0.150795 BFGS: 48 14:51:59 -60.008868 0.191659 BFGS: 49 14:52:00 -60.013135 0.208893 BFGS: 50 14:52:00 -60.006950 0.215906 BFGS: 51 14:52:00 -60.010936 0.220997 BFGS: 52 14:52:00 -60.007686 0.230943 BFGS: 53 14:52:00 -60.011385 0.238383 BFGS: 54 14:52:00 -60.028364 0.237746 BFGS: 55 14:52:00 -60.042504 0.241108 BFGS: 56 14:52:00 -60.046743 0.239362 BFGS: 57 14:52:00 -60.050885 0.236092 BFGS: 58 14:52:00 -60.041113 0.231305 BFGS: 59 14:52:00 -60.062104 0.231469 BFGS: 60 14:52:00 -60.067125 0.223758 BFGS: 61 14:52:00 -60.071386 0.212852 BFGS: 62 14:52:00 -60.108926 0.211338 BFGS: 63 14:52:00 -60.113327 0.198322 BFGS: 64 14:52:00 -60.138886 0.195887 BFGS: 65 14:52:00 -60.143523 0.198608 BFGS: 66 14:52:00 -60.148107 0.192473 BFGS: 67 14:52:00 -60.139316 0.182239 BFGS: 68 14:52:00 -60.143708 0.192479 BFGS: 69 14:52:00 -60.148434 0.170191 BFGS: 70 14:52:00 -60.152849 0.147316 BFGS: 71 14:52:01 -60.156826 0.131903 BFGS: 72 14:52:01 -60.160458 0.121018 BFGS: 73 14:52:01 -60.163819 0.112536 BFGS: 74 14:52:01 -60.166958 0.105391 BFGS: 75 14:52:01 -60.169885 0.099163 BFGS: 76 14:52:01 -60.145295 0.086333 BFGS: 77 14:52:01 -60.145972 0.162938 BFGS: 78 14:52:01 -60.150725 0.100224 BFGS: 79 14:52:01 -60.153716 0.080578 BFGS: 80 14:52:01 -60.156288 0.086996 BFGS: 81 14:52:01 -60.147309 0.094366 BFGS: 82 14:52:01 -60.149604 0.096920 BFGS: 83 14:52:01 -60.151735 0.090913 BFGS: 84 14:52:01 -60.153699 0.088314 BFGS: 85 14:52:01 -60.161778 0.085308 BFGS: 86 14:52:01 -60.186496 0.082372 BFGS: 87 14:52:01 -60.187945 0.079196 BFGS: 88 14:52:01 -60.189368 0.075108 BFGS: 89 14:52:01 -60.190608 0.070591 BFGS: 90 14:52:01 -60.191725 0.064919 BFGS: 91 14:52:01 -60.192749 0.056247 BFGS: 92 14:52:02 -60.193405 0.049480 BFGS: 93 14:52:02 -60.194199 0.061247 BFGS: 94 14:52:02 -60.194808 0.062805 BFGS: 95 14:52:02 -60.195309 0.056908 BFGS: 96 14:52:02 -60.195427 0.051685 BFGS: 97 14:52:02 -60.195534 0.054060 BFGS: 98 14:52:02 -60.195563 0.057125 BFGS: 99 14:52:02 -60.195674 0.068968 BFGS: 100 14:52:02 -60.195776 0.066098 BFGS: 101 14:52:02 -60.196716 0.035593 BFGS: 102 14:52:02 -60.197633 0.038335 BFGS: 103 14:52:02 -60.199138 0.062913 BFGS: 104 14:52:02 -60.199858 0.045779 BFGS: 105 14:52:02 -60.200072 0.015526 BFGS: 106 14:52:02 -60.200106 0.013093 BFGS: 107 14:52:02 -60.200117 0.013660 BFGS: 108 14:52:02 -60.200143 0.015301 BFGS: 109 14:52:02 -60.200154 0.015759 BFGS: 110 14:52:02 -60.200213 0.019047 BFGS: 111 14:52:02 -60.200311 0.026741 BFGS: 112 14:52:03 -60.194422 0.035300 BFGS: 113 14:52:03 -60.194803 0.043664 BFGS: 114 14:52:03 -60.195000 0.031736 BFGS: 115 14:52:03 -60.195184 0.002492 BFGS: 116 14:52:03 -60.195182 0.000700 BFGS: 117 14:52:03 -60.195182 0.000075 BFGS: 118 14:52:03 -60.195182 0.000011 BFGS: 119 14:52:03 -60.195182 0.000000 BFGS: 120 14:52:03 -60.195182 0.000000 BFGS: 121 14:52:03 -60.195182 0.000000 Minimization converged after 121 steps. Maximum force component: 1.3550010546850773e-09 eV/Angstrom Maximum stress component: 3.048551093087053e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.98096955 0.35798966 0.13716976] [0.01903045 0.64201034 0.63716976] [0.14201034 0.48096955 0.38716976] [0.85798966 0.51903045 0.88716976] [0.51903045 0.85798966 0.11283024] [0.48096955 0.14201034 0.61283024] [0.35798966 0.98096955 0.86283024] [0.64201034 0.01903045 0.36283024] [0.10590469 0.20446485 0.23046957] [0.89409531 0.79553515 0.73046957] [0.29553515 0.60590469 0.48046957] [0.70446485 0.39409531 0.98046957] [0.39409531 0.70446485 0.01953043] [0.60590469 0.29553515 0.51953043] [0.20446485 0.10590469 0.76953043] [0.79553515 0.89409531 0.26953043]] cellpar = Cell([[3.5314726171277657, -2.2618114361714662e-36, 9.431987460962841e-38], [-2.6189443853404448e-36, 3.531472617127772, 9.422432515286179e-18], [4.146779524227473e-37, 1.9944641167913695e-17, 8.551065859174408]]) forces = [[-3.76326502e-10 1.07244588e-09 -1.35500105e-09] [ 3.76326502e-10 -1.07244588e-09 -1.35500105e-09] [-1.07244588e-09 -3.76326502e-10 -1.35500105e-09] [ 1.07244588e-09 3.76326502e-10 -1.35500105e-09] [ 3.76326502e-10 1.07244588e-09 1.35500105e-09] [-3.76326502e-10 -1.07244588e-09 1.35500105e-09] [ 1.07244588e-09 -3.76326502e-10 1.35500105e-09] [-1.07244588e-09 3.76326502e-10 1.35500105e-09] [ 1.16462168e-09 5.62420392e-10 -4.24457703e-10] [-1.16462168e-09 -5.62420392e-10 -4.24457703e-10] [-5.62420392e-10 1.16462168e-09 -4.24457703e-10] [ 5.62420392e-10 -1.16462168e-09 -4.24457703e-10] [-1.16462168e-09 5.62420392e-10 4.24457703e-10] [ 1.16462168e-09 -5.62420392e-10 4.24457703e-10] [ 5.62420392e-10 1.16462168e-09 4.24457703e-10] [-5.62420392e-10 -1.16462168e-09 4.24457703e-10]] stress = [-3.04855109e-11 -3.04855109e-11 2.49870724e-13 6.92007709e-28 5.22461550e-32 -1.45012211e-48] energy per atom = -3.7186323416105735 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.8100756 0.35315499 0.00646639] [0.22091196 0.03544087 0.28718425]] spacegroup = 92 cell = [[3.326, 0, 0], [0, 3.326, 0], [0, 0, 11.3164]] ========================================= Step Time Energy fmax BFGS: 0 14:52:04 -57.666509 2.028481 BFGS: 1 14:52:04 -57.908944 0.446320 BFGS: 2 14:52:04 -57.948953 0.354573 BFGS: 3 14:52:04 -57.873603 0.415945 BFGS: 4 14:52:04 -57.867783 0.954213 BFGS: 5 14:52:04 -57.923963 0.404078 BFGS: 6 14:52:04 -57.946848 0.363563 BFGS: 7 14:52:04 -57.965169 0.320097 BFGS: 8 14:52:04 -57.995125 0.323184 BFGS: 9 14:52:04 -58.009399 0.339154 BFGS: 10 14:52:04 -58.021933 0.359679 BFGS: 11 14:52:04 -58.042057 0.383532 BFGS: 12 14:52:05 -58.080968 0.401202 BFGS: 13 14:52:05 -58.102622 0.412438 BFGS: 14 14:52:05 -58.125636 0.420498 BFGS: 15 14:52:05 -58.176171 0.458343 BFGS: 16 14:52:05 -58.215918 0.493815 BFGS: 17 14:52:05 -58.240510 0.523722 BFGS: 18 14:52:05 -58.275017 0.546878 BFGS: 19 14:52:05 -58.299685 0.565598 BFGS: 20 14:52:05 -58.325054 0.580432 BFGS: 21 14:52:05 -58.350515 0.590926 BFGS: 22 14:52:05 -58.375942 0.597394 BFGS: 23 14:52:05 -58.401245 0.600089 BFGS: 24 14:52:05 -58.426340 0.599207 BFGS: 25 14:52:05 -58.451139 0.594911 BFGS: 26 14:52:05 -58.487775 0.587932 BFGS: 27 14:52:05 -58.511262 0.580732 BFGS: 28 14:52:05 -58.534885 0.568792 BFGS: 29 14:52:05 -58.557855 0.553427 BFGS: 30 14:52:05 -58.580028 0.535505 BFGS: 31 14:52:05 -58.601381 0.514860 BFGS: 32 14:52:05 -58.621781 0.491844 BFGS: 33 14:52:05 -58.665576 0.469323 BFGS: 34 14:52:05 -58.683196 0.450403 BFGS: 35 14:52:06 -58.706055 0.424848 BFGS: 36 14:52:06 -58.722508 0.396617 BFGS: 37 14:52:06 -58.745252 0.368533 BFGS: 38 14:52:06 -58.759333 0.333814 BFGS: 39 14:52:06 -58.789617 0.300945 BFGS: 40 14:52:06 -58.807768 0.277868 BFGS: 41 14:52:06 -58.823258 0.245373 BFGS: 42 14:52:06 -58.831886 0.210292 BFGS: 43 14:52:06 -58.839023 0.171360 BFGS: 44 14:52:06 -58.844372 0.132005 BFGS: 45 14:52:06 -58.848208 0.080915 BFGS: 46 14:52:06 -58.877779 0.119985 BFGS: 47 14:52:06 -58.879304 0.144751 BFGS: 48 14:52:06 -58.881013 0.157583 BFGS: 49 14:52:06 -58.895077 0.195037 BFGS: 50 14:52:06 -58.908635 0.209126 BFGS: 51 14:52:06 -58.922268 0.210019 BFGS: 52 14:52:06 -58.932550 0.178417 BFGS: 53 14:52:06 -58.932236 0.123131 BFGS: 54 14:52:06 -58.934263 0.063329 BFGS: 55 14:52:06 -58.934798 0.058112 BFGS: 56 14:52:07 -58.936309 0.053069 BFGS: 57 14:52:07 -58.936985 0.052180 BFGS: 58 14:52:07 -58.939173 0.078832 BFGS: 59 14:52:07 -58.941394 0.124094 BFGS: 60 14:52:07 -58.950517 0.189039 BFGS: 61 14:52:07 -58.954739 0.213609 BFGS: 62 14:52:07 -58.959148 0.208247 BFGS: 63 14:52:07 -58.966586 0.177389 BFGS: 64 14:52:07 -58.983768 0.129886 BFGS: 65 14:52:07 -58.986259 0.067712 BFGS: 66 14:52:07 -58.976406 0.016959 BFGS: 67 14:52:07 -58.976474 0.017508 BFGS: 68 14:52:07 -58.976509 0.017332 BFGS: 69 14:52:07 -58.976676 0.017291 BFGS: 70 14:52:07 -58.976903 0.026654 BFGS: 71 14:52:07 -58.977578 0.046318 BFGS: 72 14:52:07 -58.978932 0.068191 BFGS: 73 14:52:07 -58.986469 0.077533 BFGS: 74 14:52:07 -58.988203 0.077150 BFGS: 75 14:52:07 -58.986755 0.067668 BFGS: 76 14:52:08 -58.988134 0.053571 BFGS: 77 14:52:08 -58.966703 0.036915 BFGS: 78 14:52:08 -58.967620 0.022654 BFGS: 79 14:52:08 -58.968036 0.006817 BFGS: 80 14:52:08 -58.968067 0.004323 BFGS: 81 14:52:08 -58.968090 0.002033 BFGS: 82 14:52:08 -58.968094 0.001330 BFGS: 83 14:52:08 -58.968096 0.000780 BFGS: 84 14:52:08 -58.968096 0.000450 BFGS: 85 14:52:08 -58.968095 0.000228 BFGS: 86 14:52:08 -58.968095 0.000079 BFGS: 87 14:52:08 -58.968095 0.000032 BFGS: 88 14:52:08 -58.968095 0.000007 BFGS: 89 14:52:08 -58.968095 0.000003 BFGS: 90 14:52:08 -58.968095 0.000002 BFGS: 91 14:52:08 -58.968095 0.000000 BFGS: 92 14:52:08 -58.968095 0.000000 BFGS: 93 14:52:08 -58.968095 0.000000 Minimization converged after 93 steps. Maximum force component: 5.543909929575713e-09 eV/Angstrom Maximum stress component: 1.3571888192333236e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.83869112 0.32254741 0.97797242] [0.16130888 0.67745259 0.47797242] [0.17745259 0.33869112 0.22797242] [0.82254741 0.66130888 0.72797242] [0.66130888 0.82254741 0.27202758] [0.33869112 0.17745259 0.77202758] [0.32254741 0.83869112 0.02202758] [0.67745259 0.16130888 0.52202758] [0.22153239 0.07829764 0.28806248] [0.77846761 0.92170236 0.78806248] [0.42170236 0.72153239 0.53806248] [0.57829764 0.27846761 0.03806248] [0.27846761 0.57829764 0.96193752] [0.72153239 0.42170236 0.46193752] [0.07829764 0.22153239 0.71193752] [0.92170236 0.77846761 0.21193752]] cellpar = Cell([[3.3178729167042538, -1.0623749562233274e-36, -6.662882124569848e-37], [-1.3448927403090865e-36, 3.317872916704251, 6.45361473706693e-17], [-1.256014531739803e-37, 2.1593182099422468e-16, 9.263369892254225]]) forces = [[-5.54390993e-09 -8.71760602e-10 8.87147995e-10] [ 5.54390993e-09 8.71760602e-10 8.87147995e-10] [ 8.71760602e-10 -5.54390993e-09 8.87147995e-10] [-8.71760602e-10 5.54390993e-09 8.87147995e-10] [ 5.54390993e-09 -8.71760602e-10 -8.87147995e-10] [-5.54390993e-09 8.71760602e-10 -8.87147995e-10] [-8.71760602e-10 -5.54390993e-09 -8.87147995e-10] [ 8.71760602e-10 5.54390993e-09 -8.87147995e-10] [-4.77274909e-09 2.82479474e-09 1.57664292e-09] [ 4.77274909e-09 -2.82479474e-09 1.57664292e-09] [-2.82479474e-09 -4.77274909e-09 1.57664292e-09] [ 2.82479474e-09 4.77274909e-09 1.57664292e-09] [ 4.77274909e-09 2.82479474e-09 -1.57664292e-09] [-4.77274909e-09 -2.82479474e-09 -1.57664292e-09] [ 2.82479474e-09 -4.77274909e-09 -1.57664292e-09] [-2.82479474e-09 4.77274909e-09 -1.57664292e-09]] stress = [-1.35718882e-10 -1.35718882e-10 -6.09794345e-11 -7.63834156e-28 4.60486512e-48 1.04797381e-62] energy per atom = -3.641939418534766 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1