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 16:28:31 -57.349492 2.6343 BFGS: 1 16:28:31 -57.725152 0.3455 BFGS: 2 16:28:31 -57.753797 0.3230 BFGS: 3 16:28:31 -57.659710 0.3680 BFGS: 4 16:28:31 -57.597986 1.3675 BFGS: 5 16:28:31 -57.711797 0.4102 BFGS: 6 16:28:31 -57.729427 0.3873 BFGS: 7 16:28:31 -57.771695 0.3126 BFGS: 8 16:28:32 -57.776317 0.3089 BFGS: 9 16:28:32 -57.792886 0.3048 BFGS: 10 16:28:32 -57.809951 0.3033 BFGS: 11 16:28:32 -57.838329 0.3060 BFGS: 12 16:28:32 -57.875983 0.3124 BFGS: 13 16:28:32 -57.896441 0.3126 BFGS: 14 16:28:32 -57.917190 0.3125 BFGS: 15 16:28:32 -57.938217 0.3255 BFGS: 16 16:28:32 -57.959503 0.3420 BFGS: 17 16:28:32 -57.981026 0.3570 BFGS: 18 16:28:32 -58.009594 0.3697 BFGS: 19 16:28:32 -58.045467 0.3857 BFGS: 20 16:28:32 -58.077082 0.3957 BFGS: 21 16:28:32 -58.099172 0.4084 BFGS: 22 16:28:32 -58.121221 0.4204 BFGS: 23 16:28:32 -58.143186 0.4318 BFGS: 24 16:28:32 -58.165054 0.4427 BFGS: 25 16:28:32 -58.186828 0.4531 BFGS: 26 16:28:32 -58.208512 0.4628 BFGS: 27 16:28:33 -58.230118 0.4720 BFGS: 28 16:28:33 -58.271233 0.4769 BFGS: 29 16:28:33 -58.296212 0.4846 BFGS: 30 16:28:33 -58.317686 0.4926 BFGS: 31 16:28:33 -58.339189 0.4996 BFGS: 32 16:28:33 -58.360706 0.5055 BFGS: 33 16:28:33 -58.382231 0.5104 BFGS: 34 16:28:33 -58.403765 0.5140 BFGS: 35 16:28:33 -58.425306 0.5164 BFGS: 36 16:28:33 -58.446851 0.5175 BFGS: 37 16:28:33 -58.468395 0.5171 BFGS: 38 16:28:33 -58.493870 0.5162 BFGS: 39 16:28:33 -58.515361 0.5128 BFGS: 40 16:28:34 -58.536827 0.5074 BFGS: 41 16:28:34 -58.567801 0.5002 BFGS: 42 16:28:34 -58.592622 0.4927 BFGS: 43 16:28:34 -58.613725 0.4809 BFGS: 44 16:28:34 -58.659756 0.4657 BFGS: 45 16:28:34 -58.684886 0.4563 BFGS: 46 16:28:34 -58.704627 0.4408 BFGS: 47 16:28:34 -58.746764 0.4261 BFGS: 48 16:28:34 -58.797226 0.4046 BFGS: 49 16:28:34 -58.814194 0.3774 BFGS: 50 16:28:34 -58.830460 0.3447 BFGS: 51 16:28:34 -58.845686 0.3047 BFGS: 52 16:28:34 -58.859475 0.2550 BFGS: 53 16:28:34 -58.871261 0.1928 BFGS: 54 16:28:34 -58.891452 0.1099 BFGS: 55 16:28:34 -58.895553 0.1573 BFGS: 56 16:28:35 -58.899193 0.1940 BFGS: 57 16:28:35 -58.897145 0.2226 BFGS: 58 16:28:35 -58.901892 0.2124 BFGS: 59 16:28:35 -58.906287 0.1771 BFGS: 60 16:28:35 -58.916895 0.1242 BFGS: 61 16:28:35 -58.923928 0.1149 BFGS: 62 16:28:35 -58.920643 0.1201 BFGS: 63 16:28:35 -58.933443 0.1204 BFGS: 64 16:28:35 -58.945835 0.1123 BFGS: 65 16:28:35 -58.950536 0.0928 BFGS: 66 16:28:35 -58.953364 0.0644 BFGS: 67 16:28:35 -58.954359 0.0440 BFGS: 68 16:28:35 -58.954719 0.0365 BFGS: 69 16:28:35 -58.955123 0.0311 BFGS: 70 16:28:36 -58.955510 0.0488 BFGS: 71 16:28:36 -58.956093 0.0688 BFGS: 72 16:28:36 -58.957095 0.0865 BFGS: 73 16:28:36 -58.959093 0.0995 BFGS: 74 16:28:36 -58.966133 0.0984 BFGS: 75 16:28:36 -58.959211 0.0919 BFGS: 76 16:28:36 -58.962288 0.0766 BFGS: 77 16:28:36 -58.984640 0.0528 BFGS: 78 16:28:36 -58.986763 0.0401 BFGS: 79 16:28:36 -58.987722 0.0165 BFGS: 80 16:28:36 -58.987865 0.0116 BFGS: 81 16:28:36 -58.987905 0.0113 BFGS: 82 16:28:36 -58.987926 0.0111 BFGS: 83 16:28:36 -58.988021 0.0108 BFGS: 84 16:28:36 -58.988200 0.0129 BFGS: 85 16:28:37 -58.988649 0.0247 BFGS: 86 16:28:37 -58.989528 0.0393 BFGS: 87 16:28:37 -58.987717 0.0478 BFGS: 88 16:28:37 -58.988741 0.0456 BFGS: 89 16:28:37 -58.989574 0.0302 BFGS: 90 16:28:37 -58.967727 0.0072 BFGS: 91 16:28:37 -58.967973 0.0160 BFGS: 92 16:28:37 -58.968030 0.0107 BFGS: 93 16:28:37 -58.968091 0.0013 BFGS: 94 16:28:37 -58.968093 0.0010 BFGS: 95 16:28:37 -58.968094 0.0004 BFGS: 96 16:28:37 -58.968095 0.0001 BFGS: 97 16:28:37 -58.968095 0.0000 BFGS: 98 16:28:37 -58.968095 0.0000 BFGS: 99 16:28:37 -58.968095 0.0000 BFGS: 100 16:28:38 -58.968095 0.0000 BFGS: 101 16:28:38 -58.968095 0.0000 BFGS: 102 16:28:38 -58.968095 0.0000 BFGS: 103 16:28:38 -58.968095 0.0000 Minimization converged after 103 steps. Maximum force component: 4.859794960403262e-09 eV/Angstrom Maximum stress component: 3.4837265577978404e-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([[3.317872917854235, -4.073861675447013e-36, 3.6641799586681877e-37], [-7.147815665799684e-36, 3.3178729178542357, -1.2593849392864654e-17], [-1.876614817290088e-37, -4.755773371046913e-17, 9.26336988331521]]) forces = [[ 3.60393075e-09 8.83027461e-10 -3.08373876e-09] [-3.60393075e-09 -8.83027461e-10 -3.08373876e-09] [-8.83027461e-10 3.60393075e-09 -3.08373876e-09] [ 8.83027461e-10 -3.60393075e-09 -3.08373876e-09] [-3.60393075e-09 8.83027461e-10 3.08373876e-09] [ 3.60393075e-09 -8.83027461e-10 3.08373876e-09] [ 8.83027461e-10 3.60393075e-09 3.08373876e-09] [-8.83027461e-10 -3.60393075e-09 3.08373876e-09] [-6.07500266e-10 -4.85979496e-09 3.26709171e-09] [ 6.07500266e-10 4.85979496e-09 3.26709171e-09] [ 4.85979496e-09 -6.07500266e-10 3.26709171e-09] [-4.85979496e-09 6.07500266e-10 3.26709171e-09] [ 6.07500266e-10 -4.85979496e-09 -3.26709171e-09] [-6.07500266e-10 4.85979496e-09 -3.26709171e-09] [-4.85979496e-09 -6.07500266e-10 -3.26709171e-09] [ 4.85979496e-09 6.07500266e-10 -3.26709171e-09]] stress = [-1.42593223e-10 -1.42593223e-10 -3.48372656e-10 -3.90104609e-27 5.21247113e-47 -1.39371181e-63] energy per atom = -3.6419394185355625 =============================================== ==== 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 16:28:39 -58.458430 3.2082 BFGS: 1 16:28:39 -58.956583 1.0146 BFGS: 2 16:28:39 -59.146655 0.4223 BFGS: 3 16:28:39 -59.195101 0.4223 BFGS: 4 16:28:40 -59.230597 0.4638 BFGS: 5 16:28:40 -59.300065 0.3984 BFGS: 6 16:28:40 -59.319618 0.3285 BFGS: 7 16:28:40 -59.330375 0.2728 BFGS: 8 16:28:40 -59.341521 0.2266 BFGS: 9 16:28:40 -59.396332 0.3985 BFGS: 10 16:28:40 -59.447252 0.4985 BFGS: 11 16:28:40 -59.477004 0.5635 BFGS: 12 16:28:40 -59.508505 0.6025 BFGS: 13 16:28:40 -59.541022 0.6222 BFGS: 14 16:28:40 -59.573959 0.6267 BFGS: 15 16:28:40 -59.606765 0.6189 BFGS: 16 16:28:40 -59.638909 0.6004 BFGS: 17 16:28:40 -59.679756 0.5737 BFGS: 18 16:28:40 -59.716928 0.5415 BFGS: 19 16:28:40 -59.744493 0.5006 BFGS: 20 16:28:40 -59.779549 0.4522 BFGS: 21 16:28:40 -59.812800 0.3971 BFGS: 22 16:28:41 -59.840762 0.3369 BFGS: 23 16:28:41 -59.856342 0.2686 BFGS: 24 16:28:41 -59.896123 0.1899 BFGS: 25 16:28:41 -59.903711 0.1080 BFGS: 26 16:28:41 -59.907653 0.1003 BFGS: 27 16:28:41 -59.910900 0.1147 BFGS: 28 16:28:41 -59.931002 0.1589 BFGS: 29 16:28:41 -59.940465 0.2425 BFGS: 30 16:28:41 -59.952197 0.2679 BFGS: 31 16:28:41 -59.928767 0.2137 BFGS: 32 16:28:41 -59.941377 0.1136 BFGS: 33 16:28:41 -59.957569 0.0538 BFGS: 34 16:28:41 -59.959587 0.0773 BFGS: 35 16:28:41 -59.959891 0.0880 BFGS: 36 16:28:41 -59.960524 0.0927 BFGS: 37 16:28:41 -59.961672 0.0991 BFGS: 38 16:28:41 -59.964268 0.1356 BFGS: 39 16:28:41 -59.968165 0.1789 BFGS: 40 16:28:42 -59.971909 0.1800 BFGS: 41 16:28:42 -59.975463 0.1501 BFGS: 42 16:28:42 -59.980720 0.0883 BFGS: 43 16:28:42 -59.972061 0.0303 BFGS: 44 16:28:42 -59.965539 0.0367 BFGS: 45 16:28:42 -59.965719 0.0341 BFGS: 46 16:28:42 -59.975649 0.0765 BFGS: 47 16:28:42 -59.998054 0.1508 BFGS: 48 16:28:42 -60.008868 0.1917 BFGS: 49 16:28:42 -60.013135 0.2089 BFGS: 50 16:28:42 -60.006950 0.2159 BFGS: 51 16:28:42 -60.010936 0.2210 BFGS: 52 16:28:42 -60.007686 0.2309 BFGS: 53 16:28:42 -60.011385 0.2384 BFGS: 54 16:28:42 -60.028364 0.2377 BFGS: 55 16:28:42 -60.042504 0.2411 BFGS: 56 16:28:42 -60.046743 0.2394 BFGS: 57 16:28:43 -60.050885 0.2361 BFGS: 58 16:28:43 -60.041113 0.2313 BFGS: 59 16:28:43 -60.062104 0.2315 BFGS: 60 16:28:43 -60.067125 0.2238 BFGS: 61 16:28:43 -60.071386 0.2129 BFGS: 62 16:28:43 -60.108926 0.2113 BFGS: 63 16:28:43 -60.113327 0.1983 BFGS: 64 16:28:43 -60.138886 0.1959 BFGS: 65 16:28:43 -60.143523 0.1986 BFGS: 66 16:28:43 -60.148107 0.1925 BFGS: 67 16:28:43 -60.139316 0.1822 BFGS: 68 16:28:43 -60.143708 0.1925 BFGS: 69 16:28:43 -60.148434 0.1702 BFGS: 70 16:28:43 -60.152849 0.1473 BFGS: 71 16:28:43 -60.156826 0.1319 BFGS: 72 16:28:43 -60.160458 0.1210 BFGS: 73 16:28:44 -60.163819 0.1125 BFGS: 74 16:28:44 -60.166958 0.1054 BFGS: 75 16:28:44 -60.169885 0.0992 BFGS: 76 16:28:44 -60.145295 0.0863 BFGS: 77 16:28:44 -60.145972 0.1629 BFGS: 78 16:28:44 -60.150725 0.1002 BFGS: 79 16:28:44 -60.153716 0.0806 BFGS: 80 16:28:44 -60.156288 0.0870 BFGS: 81 16:28:44 -60.147309 0.0944 BFGS: 82 16:28:44 -60.149604 0.0969 BFGS: 83 16:28:44 -60.151735 0.0909 BFGS: 84 16:28:44 -60.153699 0.0883 BFGS: 85 16:28:44 -60.161778 0.0853 BFGS: 86 16:28:44 -60.186496 0.0824 BFGS: 87 16:28:45 -60.187945 0.0792 BFGS: 88 16:28:45 -60.189368 0.0751 BFGS: 89 16:28:45 -60.190608 0.0706 BFGS: 90 16:28:45 -60.191725 0.0649 BFGS: 91 16:28:45 -60.192749 0.0562 BFGS: 92 16:28:45 -60.193405 0.0495 BFGS: 93 16:28:45 -60.194199 0.0612 BFGS: 94 16:28:45 -60.194808 0.0628 BFGS: 95 16:28:45 -60.195309 0.0569 BFGS: 96 16:28:45 -60.195427 0.0517 BFGS: 97 16:28:45 -60.195534 0.0541 BFGS: 98 16:28:45 -60.195563 0.0571 BFGS: 99 16:28:45 -60.195674 0.0690 BFGS: 100 16:28:45 -60.195776 0.0661 BFGS: 101 16:28:45 -60.196716 0.0356 BFGS: 102 16:28:45 -60.197633 0.0383 BFGS: 103 16:28:46 -60.199138 0.0629 BFGS: 104 16:28:46 -60.199858 0.0458 BFGS: 105 16:28:46 -60.200072 0.0155 BFGS: 106 16:28:46 -60.200106 0.0131 BFGS: 107 16:28:46 -60.200117 0.0137 BFGS: 108 16:28:46 -60.200143 0.0153 BFGS: 109 16:28:46 -60.200154 0.0158 BFGS: 110 16:28:46 -60.200213 0.0190 BFGS: 111 16:28:46 -60.200311 0.0267 BFGS: 112 16:28:46 -60.194422 0.0353 BFGS: 113 16:28:46 -60.194803 0.0437 BFGS: 114 16:28:47 -60.195000 0.0317 BFGS: 115 16:28:47 -60.195184 0.0025 BFGS: 116 16:28:47 -60.195182 0.0007 BFGS: 117 16:28:47 -60.195182 0.0001 BFGS: 118 16:28:47 -60.195182 0.0000 BFGS: 119 16:28:47 -60.195182 0.0000 BFGS: 120 16:28:47 -60.195182 0.0000 BFGS: 121 16:28:47 -60.195182 0.0000 Minimization converged after 121 steps. Maximum force component: 1.3549618230518412e-09 eV/Angstrom Maximum stress component: 3.048745492079952e-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([[3.5314726171277635, 1.291870464258115e-36, -8.454173271376313e-37], [-1.3301076787621809e-36, 3.531472617127771, 1.7431984315927008e-17], [3.1388105398422835e-50, 2.7835341056451967e-17, 8.551065859174427]]) forces = [[-3.76284838e-10 1.07245677e-09 -1.35496182e-09] [ 3.76284838e-10 -1.07245677e-09 -1.35496182e-09] [-1.07245677e-09 -3.76284838e-10 -1.35496182e-09] [ 1.07245677e-09 3.76284838e-10 -1.35496182e-09] [ 3.76284838e-10 1.07245677e-09 1.35496182e-09] [-3.76284838e-10 -1.07245677e-09 1.35496182e-09] [ 1.07245677e-09 -3.76284838e-10 1.35496182e-09] [-1.07245677e-09 3.76284838e-10 1.35496182e-09] [ 1.16465135e-09 5.62382631e-10 -4.24517656e-10] [-1.16465135e-09 -5.62382631e-10 -4.24517656e-10] [-5.62382631e-10 1.16465135e-09 -4.24517656e-10] [ 5.62382631e-10 -1.16465135e-09 -4.24517656e-10] [-1.16465135e-09 5.62382631e-10 4.24517656e-10] [ 1.16465135e-09 -5.62382631e-10 4.24517656e-10] [ 5.62382631e-10 1.16465135e-09 4.24517656e-10] [-5.62382631e-10 -1.16465135e-09 4.24517656e-10]] stress = [-3.04874549e-11 -3.04874549e-11 2.45967226e-13 1.27710595e-27 1.17202867e-61 -4.76200162e-64] energy per atom = -3.7186323416105553 =============================================== ==== 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 16:28:49 -57.666509 2.0285 BFGS: 1 16:28:49 -57.908944 0.4463 BFGS: 2 16:28:49 -57.948953 0.3546 BFGS: 3 16:28:49 -57.873603 0.4159 BFGS: 4 16:28:50 -57.867783 0.9542 BFGS: 5 16:28:50 -57.923963 0.4041 BFGS: 6 16:28:50 -57.946848 0.3636 BFGS: 7 16:28:50 -57.965169 0.3201 BFGS: 8 16:28:50 -57.995125 0.3232 BFGS: 9 16:28:50 -58.009399 0.3392 BFGS: 10 16:28:51 -58.021933 0.3597 BFGS: 11 16:28:51 -58.042057 0.3835 BFGS: 12 16:28:51 -58.080968 0.4012 BFGS: 13 16:28:51 -58.102622 0.4124 BFGS: 14 16:28:51 -58.125636 0.4205 BFGS: 15 16:28:52 -58.176171 0.4583 BFGS: 16 16:28:52 -58.215918 0.4938 BFGS: 17 16:28:52 -58.240510 0.5237 BFGS: 18 16:28:52 -58.275017 0.5469 BFGS: 19 16:28:52 -58.299685 0.5656 BFGS: 20 16:28:52 -58.325054 0.5804 BFGS: 21 16:28:53 -58.350515 0.5909 BFGS: 22 16:28:53 -58.375942 0.5974 BFGS: 23 16:28:53 -58.401245 0.6001 BFGS: 24 16:28:53 -58.426340 0.5992 BFGS: 25 16:28:53 -58.451139 0.5949 BFGS: 26 16:28:53 -58.487775 0.5879 BFGS: 27 16:28:53 -58.511262 0.5807 BFGS: 28 16:28:53 -58.534885 0.5688 BFGS: 29 16:28:53 -58.557855 0.5534 BFGS: 30 16:28:53 -58.580028 0.5355 BFGS: 31 16:28:54 -58.601381 0.5149 BFGS: 32 16:28:54 -58.621781 0.4918 BFGS: 33 16:28:54 -58.665576 0.4693 BFGS: 34 16:28:54 -58.683196 0.4504 BFGS: 35 16:28:54 -58.706055 0.4248 BFGS: 36 16:28:54 -58.722508 0.3966 BFGS: 37 16:28:54 -58.745252 0.3685 BFGS: 38 16:28:55 -58.759333 0.3338 BFGS: 39 16:28:55 -58.789617 0.3009 BFGS: 40 16:28:55 -58.807768 0.2779 BFGS: 41 16:28:55 -58.823258 0.2454 BFGS: 42 16:28:55 -58.831886 0.2103 BFGS: 43 16:28:55 -58.839023 0.1714 BFGS: 44 16:28:55 -58.844372 0.1320 BFGS: 45 16:28:55 -58.848208 0.0809 BFGS: 46 16:28:56 -58.877779 0.1200 BFGS: 47 16:28:56 -58.879304 0.1448 BFGS: 48 16:28:56 -58.881013 0.1576 BFGS: 49 16:28:56 -58.895077 0.1950 BFGS: 50 16:28:56 -58.908635 0.2091 BFGS: 51 16:28:56 -58.922268 0.2100 BFGS: 52 16:28:57 -58.932550 0.1784 BFGS: 53 16:28:57 -58.932236 0.1231 BFGS: 54 16:28:57 -58.934263 0.0633 BFGS: 55 16:28:57 -58.934798 0.0581 BFGS: 56 16:28:57 -58.936309 0.0531 BFGS: 57 16:28:57 -58.936985 0.0522 BFGS: 58 16:28:57 -58.939173 0.0788 BFGS: 59 16:28:57 -58.941394 0.1241 BFGS: 60 16:28:57 -58.950517 0.1890 BFGS: 61 16:28:58 -58.954739 0.2136 BFGS: 62 16:28:58 -58.959148 0.2082 BFGS: 63 16:28:58 -58.966586 0.1774 BFGS: 64 16:28:58 -58.983768 0.1299 BFGS: 65 16:28:58 -58.986259 0.0677 BFGS: 66 16:28:58 -58.976406 0.0170 BFGS: 67 16:28:59 -58.976474 0.0175 BFGS: 68 16:28:59 -58.976509 0.0173 BFGS: 69 16:28:59 -58.976676 0.0173 BFGS: 70 16:28:59 -58.976903 0.0267 BFGS: 71 16:28:59 -58.977578 0.0463 BFGS: 72 16:28:59 -58.978932 0.0682 BFGS: 73 16:28:59 -58.986469 0.0775 BFGS: 74 16:28:59 -58.988203 0.0771 BFGS: 75 16:28:59 -58.986755 0.0677 BFGS: 76 16:28:59 -58.988134 0.0536 BFGS: 77 16:28:59 -58.966703 0.0369 BFGS: 78 16:28:59 -58.967620 0.0227 BFGS: 79 16:29:00 -58.968036 0.0068 BFGS: 80 16:29:00 -58.968067 0.0043 BFGS: 81 16:29:00 -58.968090 0.0020 BFGS: 82 16:29:00 -58.968094 0.0013 BFGS: 83 16:29:00 -58.968096 0.0008 BFGS: 84 16:29:00 -58.968096 0.0005 BFGS: 85 16:29:00 -58.968095 0.0002 BFGS: 86 16:29:00 -58.968095 0.0001 BFGS: 87 16:29:00 -58.968095 0.0000 BFGS: 88 16:29:00 -58.968095 0.0000 BFGS: 89 16:29:00 -58.968095 0.0000 BFGS: 90 16:29:00 -58.968095 0.0000 BFGS: 91 16:29:00 -58.968095 0.0000 BFGS: 92 16:29:00 -58.968095 0.0000 BFGS: 93 16:29:00 -58.968095 0.0000 Minimization converged after 93 steps. Maximum force component: 5.543917882935865e-09 eV/Angstrom Maximum stress component: 1.3571298639552548e-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([[3.317872916704257, 2.051665117656021e-36, 2.706364245115608e-37], [-2.0260972424475273e-36, 3.317872916704257, -4.482496235527976e-17], [-1.2614187066035064e-37, -1.5942321985186055e-16, 9.263369892254216]]) forces = [[-5.54391788e-09 -8.71746486e-10 8.87171108e-10] [ 5.54391788e-09 8.71746486e-10 8.87171108e-10] [ 8.71746486e-10 -5.54391788e-09 8.87171108e-10] [-8.71746486e-10 5.54391788e-09 8.87171108e-10] [ 5.54391788e-09 -8.71746486e-10 -8.87171108e-10] [-5.54391788e-09 8.71746486e-10 -8.87171108e-10] [-8.71746486e-10 -5.54391788e-09 -8.87171108e-10] [ 8.71746486e-10 5.54391788e-09 -8.87171108e-10] [-4.77275282e-09 2.82478722e-09 1.57659623e-09] [ 4.77275282e-09 -2.82478722e-09 1.57659623e-09] [-2.82478722e-09 -4.77275282e-09 1.57659623e-09] [ 2.82478722e-09 4.77275282e-09 1.57659623e-09] [ 4.77275282e-09 2.82478722e-09 -1.57659623e-09] [-4.77275282e-09 -2.82478722e-09 -1.57659623e-09] [ 2.82478722e-09 -4.77275282e-09 -1.57659623e-09] [-2.82478722e-09 4.77275282e-09 -1.57659623e-09]] stress = [-1.35712986e-10 -1.35712986e-10 -6.09788103e-11 -1.35049675e-26 -4.81252449e-33 -1.49173761e-48] energy per atom = -3.6419394185347373 =============================================== 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