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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 16:28:32 -54.718335 1.9129 BFGS: 1 16:28:32 -54.413070 5.7856 BFGS: 2 16:28:32 -54.843084 1.3918 BFGS: 3 16:28:32 -54.895473 0.7477 BFGS: 4 16:28:32 -54.891104 3.4219 BFGS: 5 16:28:32 -54.954850 0.4919 BFGS: 6 16:28:32 -54.985485 0.2306 BFGS: 7 16:28:32 -55.057143 0.3220 BFGS: 8 16:28:32 -55.076664 0.3125 BFGS: 9 16:28:32 -55.117052 0.2943 BFGS: 10 16:28:32 -55.142288 0.2312 BFGS: 11 16:28:32 -55.146022 0.2159 BFGS: 12 16:28:32 -55.149622 0.2011 BFGS: 13 16:28:32 -55.163122 0.2008 BFGS: 14 16:28:33 -55.177984 0.2620 BFGS: 15 16:28:33 -55.208948 0.3067 BFGS: 16 16:28:33 -55.226379 0.3441 BFGS: 17 16:28:33 -55.244987 0.3736 BFGS: 18 16:28:33 -55.264300 0.3995 BFGS: 19 16:28:33 -55.286481 0.4216 BFGS: 20 16:28:33 -55.306700 0.4421 BFGS: 21 16:28:33 -55.337195 0.4631 BFGS: 22 16:28:33 -55.358787 0.4767 BFGS: 23 16:28:33 -55.380939 0.4881 BFGS: 24 16:28:33 -55.393280 0.4987 BFGS: 25 16:28:34 -55.415966 0.5082 BFGS: 26 16:28:34 -55.439188 0.5153 BFGS: 27 16:28:34 -55.462685 0.5210 BFGS: 28 16:28:34 -55.486428 0.5254 BFGS: 29 16:28:34 -55.510343 0.5284 BFGS: 30 16:28:34 -55.534387 0.5303 BFGS: 31 16:28:34 -55.558512 0.5310 BFGS: 32 16:28:34 -55.582678 0.5304 BFGS: 33 16:28:34 -55.606842 0.5287 BFGS: 34 16:28:34 -55.630964 0.5257 BFGS: 35 16:28:34 -55.669620 0.5195 BFGS: 36 16:28:34 -55.692850 0.5172 BFGS: 37 16:28:34 -55.720094 0.5122 BFGS: 38 16:28:34 -55.743210 0.5059 BFGS: 39 16:28:34 -55.766459 0.4979 BFGS: 40 16:28:34 -55.790447 0.4872 BFGS: 41 16:28:34 -55.813213 0.4752 BFGS: 42 16:28:34 -55.835403 0.4608 BFGS: 43 16:28:34 -55.857198 0.4450 BFGS: 44 16:28:34 -55.889618 0.4255 BFGS: 45 16:28:35 -55.909700 0.4072 BFGS: 46 16:28:35 -55.928860 0.3856 BFGS: 47 16:28:35 -55.949357 0.3618 BFGS: 48 16:28:35 -55.966522 0.3345 BFGS: 49 16:28:35 -55.973792 0.3023 BFGS: 50 16:28:35 -55.990725 0.2342 BFGS: 51 16:28:35 -56.003355 0.2463 BFGS: 52 16:28:35 -56.010494 0.1323 BFGS: 53 16:28:35 -56.012026 0.1357 BFGS: 54 16:28:35 -56.014128 0.2411 BFGS: 55 16:28:35 -56.024600 0.2544 BFGS: 56 16:28:35 -56.026424 0.1439 BFGS: 57 16:28:35 -56.030313 0.1741 BFGS: 58 16:28:35 -56.034944 0.3944 BFGS: 59 16:28:35 -56.040430 0.5062 BFGS: 60 16:28:35 -56.048589 0.4790 BFGS: 61 16:28:35 -56.053216 0.4303 BFGS: 62 16:28:35 -56.009141 0.5529 BFGS: 63 16:28:35 -56.015639 1.1038 BFGS: 64 16:28:36 -56.043482 0.5903 BFGS: 65 16:28:36 -56.047307 0.7890 BFGS: 66 16:28:36 -56.064970 0.7068 BFGS: 67 16:28:36 -56.079009 0.6430 BFGS: 68 16:28:36 -56.093309 0.5042 BFGS: 69 16:28:36 -56.113195 0.7682 BFGS: 70 16:28:36 -56.120009 0.4459 BFGS: 71 16:28:36 -56.126074 0.5882 BFGS: 72 16:28:36 -56.132948 0.3811 BFGS: 73 16:28:36 -56.138427 0.4587 BFGS: 74 16:28:36 -56.144107 0.3301 BFGS: 75 16:28:36 -56.147684 0.3788 BFGS: 76 16:28:36 -56.152093 0.3103 BFGS: 77 16:28:36 -56.157543 0.3878 BFGS: 78 16:28:36 -56.151081 0.3437 BFGS: 79 16:28:36 -56.152612 0.4901 BFGS: 80 16:28:36 -56.157403 0.5977 BFGS: 81 16:28:36 -56.162779 0.7066 BFGS: 82 16:28:37 -56.169256 0.7786 BFGS: 83 16:28:37 -56.176686 0.8945 BFGS: 84 16:28:37 -56.186321 0.9647 BFGS: 85 16:28:37 -56.196329 1.1981 BFGS: 86 16:28:37 -56.207087 1.1784 BFGS: 87 16:28:37 -56.226186 0.1302 BFGS: 88 16:28:37 -56.234646 0.6023 BFGS: 89 16:28:37 -56.242226 0.0760 BFGS: 90 16:28:37 -56.246996 0.1727 BFGS: 91 16:28:37 -56.248956 0.1087 BFGS: 92 16:28:37 -56.253612 0.1890 BFGS: 93 16:28:37 -56.254438 0.2297 BFGS: 94 16:28:37 -56.254678 0.0521 BFGS: 95 16:28:37 -56.254841 0.0474 BFGS: 96 16:28:37 -56.255198 0.0931 BFGS: 97 16:28:37 -56.255730 0.1411 BFGS: 98 16:28:37 -56.269641 0.2320 BFGS: 99 16:28:37 -56.293646 0.4076 BFGS: 100 16:28:37 -56.297840 0.4851 BFGS: 101 16:28:37 -56.302498 0.3751 BFGS: 102 16:28:38 -56.308218 0.1998 BFGS: 103 16:28:38 -56.310050 0.0792 BFGS: 104 16:28:38 -56.310399 0.0413 BFGS: 105 16:28:38 -56.310500 0.0218 BFGS: 106 16:28:38 -56.310575 0.0194 BFGS: 107 16:28:38 -56.310681 0.0196 BFGS: 108 16:28:38 -56.310956 0.0215 BFGS: 109 16:28:38 -56.311567 0.0380 BFGS: 110 16:28:38 -56.310668 0.1129 BFGS: 111 16:28:38 -56.312902 0.3780 BFGS: 112 16:28:38 -56.315495 0.0938 BFGS: 113 16:28:38 -56.318049 0.1354 BFGS: 114 16:28:38 -56.319146 0.0859 BFGS: 115 16:28:38 -56.319266 0.1714 BFGS: 116 16:28:38 -56.319372 0.0093 BFGS: 117 16:28:38 -56.319486 0.0316 BFGS: 118 16:28:38 -56.319609 0.0384 BFGS: 119 16:28:39 -56.319625 0.0133 BFGS: 120 16:28:39 -56.319627 0.0049 BFGS: 121 16:28:39 -56.319627 0.0048 BFGS: 122 16:28:39 -56.319624 0.0053 BFGS: 123 16:28:39 -56.319624 0.0074 BFGS: 124 16:28:39 -56.319629 0.0139 BFGS: 125 16:28:39 -56.319649 0.0217 BFGS: 126 16:28:39 -56.319716 0.0339 BFGS: 127 16:28:39 -56.319971 0.0501 BFGS: 128 16:28:39 -56.320244 0.0511 BFGS: 129 16:28:39 -56.320558 0.0516 BFGS: 130 16:28:39 -56.320861 0.0269 BFGS: 131 16:28:39 -56.320891 0.0170 BFGS: 132 16:28:39 -56.320910 0.0103 BFGS: 133 16:28:39 -56.320917 0.0050 BFGS: 134 16:28:39 -56.320915 0.0001 BFGS: 135 16:28:39 -56.320915 0.0001 BFGS: 136 16:28:39 -56.320915 0.0000 BFGS: 137 16:28:40 -56.320915 0.0000 BFGS: 138 16:28:40 -56.320915 0.0000 BFGS: 139 16:28:40 -56.320915 0.0000 BFGS: 140 16:28:40 -56.320915 0.0000 BFGS: 141 16:28:40 -56.320915 0.0000 Minimization converged after 141 steps. Maximum force component: 5.543844800607099e-10 eV/Angstrom Maximum stress component: 2.7604597127808912e-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 = [[0.77463522 0.44040813 0.90954266] [0.22536478 0.55959187 0.40954266] [0.05959187 0.27463522 0.15954266] [0.94040813 0.72536478 0.65954266] [0.72536478 0.94040813 0.34045734] [0.27463522 0.05959187 0.84045734] [0.44040813 0.77463522 0.09045734] [0.55959187 0.22536478 0.59045734] [0.14826333 0.14247744 0.24685091] [0.85173667 0.85752256 0.74685091] [0.35752256 0.64826333 0.49685091] [0.64247744 0.35173667 0.99685091] [0.35173667 0.64247744 0.00314909] [0.64826333 0.35752256 0.50314909] [0.14247744 0.14826333 0.75314909] [0.85752256 0.85173667 0.25314909]] cellpar = Cell([[3.5405821937040116, 6.23730141590919e-36, -1.2921315962540557e-36], [8.396347873370309e-36, 3.5405821937040094, -5.468972421928112e-17], [3.4149353575014865e-35, -1.5767407819895284e-16, 9.155211759312191]]) forces = [[ 2.01587607e-10 5.22158555e-12 -1.29265238e-10] [-2.01587607e-10 -5.22158555e-12 -1.29265238e-10] [-5.22158555e-12 2.01587607e-10 -1.29265238e-10] [ 5.22158555e-12 -2.01587607e-10 -1.29265238e-10] [-2.01587607e-10 5.22158555e-12 1.29265238e-10] [ 2.01587607e-10 -5.22158555e-12 1.29265238e-10] [ 5.22158555e-12 2.01587607e-10 1.29265238e-10] [-5.22158555e-12 -2.01587607e-10 1.29265238e-10] [ 5.54384480e-10 3.55143888e-10 -4.54054340e-11] [-5.54384480e-10 -3.55143888e-10 -4.54054340e-11] [-3.55143888e-10 5.54384480e-10 -4.54054340e-11] [ 3.55143888e-10 -5.54384480e-10 -4.54054340e-11] [-5.54384480e-10 3.55143888e-10 4.54054340e-11] [ 5.54384480e-10 -3.55143888e-10 4.54054340e-11] [ 3.55143888e-10 5.54384480e-10 4.54054340e-11] [-3.55143888e-10 -5.54384480e-10 4.54054340e-11]] stress = [-2.76045971e-11 -2.76045971e-11 -7.18922299e-12 -9.80442674e-27 2.43364574e-32 2.68269632e-47] energy per atom = -3.4665163770258713 =============================================== ==== 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 16:28:41 -55.130401 1.8150 BFGS: 1 16:28:41 -54.990242 4.9685 BFGS: 2 16:28:41 -55.267459 1.3065 BFGS: 3 16:28:41 -55.326322 1.0958 BFGS: 4 16:28:41 -54.844426 5.9225 BFGS: 5 16:28:41 -55.425559 0.4947 BFGS: 6 16:28:41 -55.448712 0.4025 BFGS: 7 16:28:42 -55.517048 0.1593 BFGS: 8 16:28:42 -55.524716 0.1611 BFGS: 9 16:28:42 -55.531648 0.1782 BFGS: 10 16:28:42 -55.541065 0.2236 BFGS: 11 16:28:42 -55.574625 0.3386 BFGS: 12 16:28:42 -55.614236 0.3636 BFGS: 13 16:28:42 -55.658913 0.3936 BFGS: 14 16:28:42 -55.717497 0.4210 BFGS: 15 16:28:42 -55.764114 0.3913 BFGS: 16 16:28:42 -55.808088 0.3729 BFGS: 17 16:28:42 -55.857237 0.3362 BFGS: 18 16:28:42 -55.889373 0.4372 BFGS: 19 16:28:42 -55.920767 0.2954 BFGS: 20 16:28:42 -55.935281 0.1325 BFGS: 21 16:28:42 -55.940366 0.1337 BFGS: 22 16:28:42 -55.942019 0.1139 BFGS: 23 16:28:42 -55.945457 0.1433 BFGS: 24 16:28:42 -55.959932 0.3601 BFGS: 25 16:28:42 -55.982779 0.5573 BFGS: 26 16:28:42 -56.000473 0.7651 BFGS: 27 16:28:42 -56.020717 0.9115 BFGS: 28 16:28:42 -56.022760 1.0375 BFGS: 29 16:28:43 -55.962628 1.1495 BFGS: 30 16:28:43 -55.990741 2.2842 BFGS: 31 16:28:43 -56.031289 0.8297 BFGS: 32 16:28:43 -56.082962 1.0184 BFGS: 33 16:28:43 -56.127204 1.4506 BFGS: 34 16:28:43 -56.141172 0.3183 BFGS: 35 16:28:43 -56.160569 1.5553 BFGS: 36 16:28:43 -56.182825 1.0618 BFGS: 37 16:28:43 -56.211246 1.0385 BFGS: 38 16:28:43 -56.239545 0.3558 BFGS: 39 16:28:43 -56.248958 1.5536 BFGS: 40 16:28:43 -56.270124 0.4643 BFGS: 41 16:28:43 -56.280266 1.0357 BFGS: 42 16:28:43 -56.286585 0.0758 BFGS: 43 16:28:43 -56.289690 0.1350 BFGS: 44 16:28:43 -56.292446 0.5049 BFGS: 45 16:28:43 -56.294760 0.1991 BFGS: 46 16:28:43 -56.299253 0.0477 BFGS: 47 16:28:43 -56.305586 0.0933 BFGS: 48 16:28:43 -56.286477 0.0250 BFGS: 49 16:28:44 -56.306054 0.0779 BFGS: 50 16:28:44 -56.306203 0.0243 BFGS: 51 16:28:44 -56.305769 0.0198 BFGS: 52 16:28:44 -56.306273 0.0244 BFGS: 53 16:28:44 -56.305928 0.0215 BFGS: 54 16:28:44 -56.306119 0.0230 BFGS: 55 16:28:44 -56.306760 0.0624 BFGS: 56 16:28:44 -56.307987 0.0977 BFGS: 57 16:28:44 -56.307512 0.1050 BFGS: 58 16:28:44 -56.308744 0.0652 BFGS: 59 16:28:44 -56.309966 0.0288 BFGS: 60 16:28:44 -56.291801 0.0629 BFGS: 61 16:28:44 -56.292252 0.1233 BFGS: 62 16:28:44 -56.293070 0.0542 BFGS: 63 16:28:44 -56.292861 0.0331 BFGS: 64 16:28:44 -56.293511 0.0349 BFGS: 65 16:28:44 -56.293961 0.0942 BFGS: 66 16:28:44 -56.293403 0.1434 BFGS: 67 16:28:44 -56.294313 0.1660 BFGS: 68 16:28:45 -56.311639 0.1946 BFGS: 69 16:28:45 -56.312756 0.2291 BFGS: 70 16:28:45 -56.313877 0.2386 BFGS: 71 16:28:45 -56.315096 0.2583 BFGS: 72 16:28:45 -56.316286 0.2526 BFGS: 73 16:28:45 -56.317617 0.2719 BFGS: 74 16:28:45 -56.318829 0.2403 BFGS: 75 16:28:45 -56.320377 0.2783 BFGS: 76 16:28:45 -56.321643 0.2089 BFGS: 77 16:28:45 -56.333625 0.2158 BFGS: 78 16:28:45 -56.340158 0.1860 BFGS: 79 16:28:45 -56.342277 0.0841 BFGS: 80 16:28:45 -56.350011 0.1019 BFGS: 81 16:28:45 -56.351030 0.1797 BFGS: 82 16:28:45 -56.351666 0.1201 BFGS: 83 16:28:45 -56.351978 0.0442 BFGS: 84 16:28:46 -56.352149 0.0447 BFGS: 85 16:28:46 -56.352684 0.0456 BFGS: 86 16:28:46 -56.348316 0.0429 BFGS: 87 16:28:46 -56.349390 0.1106 BFGS: 88 16:28:46 -56.350616 0.0389 BFGS: 89 16:28:46 -56.356728 0.0558 BFGS: 90 16:28:46 -56.343428 0.0566 BFGS: 91 16:28:46 -56.344098 0.0522 BFGS: 92 16:28:46 -56.344717 0.0477 BFGS: 93 16:28:46 -56.344827 0.0689 BFGS: 94 16:28:47 -56.344935 0.0631 BFGS: 95 16:28:47 -56.344989 0.0440 BFGS: 96 16:28:47 -56.345021 0.0452 BFGS: 97 16:28:47 -56.345039 0.0458 BFGS: 98 16:28:47 -56.345051 0.0472 BFGS: 99 16:28:47 -56.345058 0.0469 BFGS: 100 16:28:47 -56.345119 0.0463 BFGS: 101 16:28:47 -56.345203 0.0457 BFGS: 102 16:28:47 -56.345461 0.0447 BFGS: 103 16:28:47 -56.346040 0.0656 BFGS: 104 16:28:47 -56.346884 0.0863 BFGS: 105 16:28:47 -56.347962 0.0972 BFGS: 106 16:28:47 -56.349082 0.1032 BFGS: 107 16:28:47 -56.350431 0.1025 BFGS: 108 16:28:47 -56.352007 0.1001 BFGS: 109 16:28:48 -56.353711 0.0949 BFGS: 110 16:28:48 -56.340321 0.0891 BFGS: 111 16:28:48 -56.344561 0.1605 BFGS: 112 16:28:48 -56.347096 0.1794 BFGS: 113 16:28:48 -56.331064 0.0990 BFGS: 114 16:28:48 -56.331736 0.0476 BFGS: 115 16:28:48 -56.332599 0.0193 BFGS: 116 16:28:48 -56.332807 0.0772 BFGS: 117 16:28:48 -56.315266 0.1058 BFGS: 118 16:28:48 -56.316218 0.0490 BFGS: 119 16:28:48 -56.316849 0.0318 BFGS: 120 16:28:48 -56.317136 0.2105 BFGS: 121 16:28:48 -56.317607 0.1590 BFGS: 122 16:28:48 -56.318269 0.0769 BFGS: 123 16:28:49 -56.318724 0.0163 BFGS: 124 16:28:49 -56.319063 0.0679 BFGS: 125 16:28:49 -56.319377 0.0569 BFGS: 126 16:28:49 -56.319511 0.0506 BFGS: 127 16:28:49 -56.319588 0.0171 BFGS: 128 16:28:50 -56.319725 0.0381 BFGS: 129 16:28:50 -56.319758 0.0195 BFGS: 130 16:28:50 -56.319761 0.0166 BFGS: 131 16:28:50 -56.319762 0.0161 BFGS: 132 16:28:51 -56.319764 0.0162 BFGS: 133 16:28:51 -56.319765 0.0163 BFGS: 134 16:28:51 -56.319765 0.0164 BFGS: 135 16:28:51 -56.319765 0.0165 BFGS: 136 16:28:51 -56.319765 0.0165 BFGS: 137 16:28:52 -56.319765 0.0165 BFGS: 138 16:28:52 -56.319765 0.0165 BFGS: 139 16:28:52 -56.319765 0.0166 BFGS: 140 16:28:52 -56.319639 0.0166 BFGS: 141 16:28:52 -56.319537 0.0758 BFGS: 142 16:28:53 -56.319643 0.0220 BFGS: 143 16:28:53 -56.319646 0.0209 BFGS: 144 16:28:53 -56.319964 0.0355 BFGS: 145 16:28:53 -56.320124 0.0618 BFGS: 146 16:28:53 -56.319776 0.0785 BFGS: 147 16:28:54 -56.320114 0.0575 BFGS: 148 16:28:54 -56.320455 0.0284 BFGS: 149 16:28:54 -56.320734 0.0158 BFGS: 150 16:28:54 -56.320920 0.0250 BFGS: 151 16:28:54 -56.320905 0.0239 BFGS: 152 16:28:55 -56.320911 0.0120 BFGS: 153 16:28:55 -56.320912 0.0037 BFGS: 154 16:28:55 -56.320914 0.0004 BFGS: 155 16:28:55 -56.320915 0.0000 BFGS: 156 16:28:55 -56.320915 0.0000 BFGS: 157 16:28:56 -56.320915 0.0000 BFGS: 158 16:28:56 -56.320915 0.0000 BFGS: 159 16:28:56 -56.320915 0.0000 BFGS: 160 16:28:56 -56.320915 0.0000 BFGS: 161 16:28:56 -56.320915 0.0000 BFGS: 162 16:28:57 -56.320915 0.0000 Minimization converged after 162 steps. Maximum force component: 3.9456896017000064e-09 eV/Angstrom Maximum stress component: 1.2080715620792057e-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 = [[0.05959187 0.27463522 0.15954266] [0.94040813 0.72536478 0.65954266] [0.22536478 0.55959187 0.40954266] [0.77463522 0.44040813 0.90954266] [0.44040813 0.77463522 0.09045734] [0.55959187 0.22536478 0.59045734] [0.27463522 0.05959187 0.84045734] [0.72536478 0.94040813 0.34045734] [0.14826333 0.14247744 0.24685091] [0.85173667 0.85752256 0.74685091] [0.35752256 0.64826333 0.49685091] [0.64247744 0.35173667 0.99685091] [0.35173667 0.64247744 0.00314909] [0.64826333 0.35752256 0.50314909] [0.14247744 0.14826333 0.75314909] [0.85752256 0.85173667 0.25314909]] cellpar = Cell([[3.5405821935662467, -1.4492944560869473e-36, -8.237404216279149e-36], [-2.4303632584217924e-35, 3.540582193566238, -5.592665058091012e-17], [-2.721148591331221e-35, -1.1820400714994955e-16, 9.155211761689399]]) forces = [[-1.11700648e-09 1.27788461e-09 -1.75663466e-09] [ 1.11700648e-09 -1.27788461e-09 -1.75663466e-09] [-1.27788461e-09 -1.11700648e-09 -1.75663466e-09] [ 1.27788461e-09 1.11700648e-09 -1.75663466e-09] [ 1.11700648e-09 1.27788461e-09 1.75663466e-09] [-1.11700648e-09 -1.27788461e-09 1.75663466e-09] [ 1.27788461e-09 -1.11700648e-09 1.75663466e-09] [-1.27788461e-09 1.11700648e-09 1.75663466e-09] [ 3.94568960e-09 1.76110021e-09 1.44770930e-09] [-3.94568960e-09 -1.76110021e-09 1.44770930e-09] [-1.76110021e-09 3.94568960e-09 1.44770930e-09] [ 1.76110021e-09 -3.94568960e-09 1.44770930e-09] [-3.94568960e-09 1.76110021e-09 -1.44770930e-09] [ 3.94568960e-09 -1.76110021e-09 -1.44770930e-09] [ 1.76110021e-09 3.94568960e-09 -1.44770930e-09] [-1.76110021e-09 -3.94568960e-09 -1.44770930e-09]] stress = [-1.20807156e-10 -1.20807156e-10 -5.69712676e-11 -2.00605848e-26 -3.65046860e-32 -1.28539105e-47] energy per atom = -3.4665163770256022 =============================================== ==== 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 16:28:59 -55.004873 1.8344 BFGS: 1 16:28:59 -54.536158 5.9224 BFGS: 2 16:28:59 -55.089315 1.1498 BFGS: 3 16:28:59 -55.120949 0.2922 BFGS: 4 16:28:59 -55.148575 1.0017 BFGS: 5 16:28:59 -55.213663 1.4218 BFGS: 6 16:28:59 -55.258085 0.5700 BFGS: 7 16:29:00 -55.286496 0.3490 BFGS: 8 16:29:00 -55.352148 0.6668 BFGS: 9 16:29:00 -55.371218 0.6352 BFGS: 10 16:29:00 -55.379609 0.2835 BFGS: 11 16:29:00 -55.383395 0.2890 BFGS: 12 16:29:01 -55.388278 0.3040 BFGS: 13 16:29:01 -55.397425 0.6022 BFGS: 14 16:29:01 -55.411103 0.6828 BFGS: 15 16:29:01 -55.421758 0.7370 BFGS: 16 16:29:02 -55.432988 0.7520 BFGS: 17 16:29:02 -55.444503 0.7624 BFGS: 18 16:29:02 -55.483538 0.7667 BFGS: 19 16:29:02 -55.429271 0.7645 BFGS: 20 16:29:02 -55.446020 0.8331 BFGS: 21 16:29:03 -55.535522 1.0002 BFGS: 22 16:29:03 -55.558155 1.1427 BFGS: 23 16:29:03 -55.577804 1.2459 BFGS: 24 16:29:03 -55.598356 1.3197 BFGS: 25 16:29:03 -55.619513 1.3734 BFGS: 26 16:29:03 -55.641076 1.4123 BFGS: 27 16:29:04 -55.662885 1.4397 BFGS: 28 16:29:04 -55.684803 1.4579 BFGS: 29 16:29:04 -55.706707 1.4686 BFGS: 30 16:29:04 -55.728490 1.4729 BFGS: 31 16:29:04 -55.750052 1.4714 BFGS: 32 16:29:04 -55.788237 1.4670 BFGS: 33 16:29:04 -55.818098 1.4537 BFGS: 34 16:29:04 -55.838737 1.4176 BFGS: 35 16:29:05 -55.858496 1.3982 BFGS: 36 16:29:05 -55.877718 1.3663 BFGS: 37 16:29:05 -55.896202 1.3271 BFGS: 38 16:29:05 -55.914711 1.2807 BFGS: 39 16:29:05 -55.944479 1.2270 BFGS: 40 16:29:05 -55.960849 1.2042 BFGS: 41 16:29:05 -55.975103 1.1414 BFGS: 42 16:29:05 -55.988746 0.8853 BFGS: 43 16:29:05 -56.000509 0.7727 BFGS: 44 16:29:06 -56.009462 0.6483 BFGS: 45 16:29:06 -56.016688 0.5233 BFGS: 46 16:29:06 -56.023018 0.3896 BFGS: 47 16:29:06 -56.026855 0.2477 BFGS: 48 16:29:07 -56.029218 0.0902 BFGS: 49 16:29:07 -56.030420 0.0821 BFGS: 50 16:29:07 -56.034145 0.2159 BFGS: 51 16:29:07 -56.033884 0.3803 BFGS: 52 16:29:07 -56.060186 0.4174 BFGS: 53 16:29:07 -56.069903 0.3152 BFGS: 54 16:29:07 -56.082976 0.2040 BFGS: 55 16:29:07 -56.102625 0.2469 BFGS: 56 16:29:07 -56.116250 0.4021 BFGS: 57 16:29:07 -56.128610 0.2394 BFGS: 58 16:29:07 -56.135985 0.3324 BFGS: 59 16:29:07 -56.121994 0.5626 BFGS: 60 16:29:07 -56.125707 0.2320 BFGS: 61 16:29:07 -56.128369 0.1242 BFGS: 62 16:29:07 -56.135268 0.1965 BFGS: 63 16:29:08 -56.138411 0.3997 BFGS: 64 16:29:08 -56.147551 0.4808 BFGS: 65 16:29:08 -56.167649 0.4336 BFGS: 66 16:29:08 -56.174392 0.3431 BFGS: 67 16:29:08 -56.182737 0.2987 BFGS: 68 16:29:08 -56.187564 0.3016 BFGS: 69 16:29:08 -56.192341 0.2723 BFGS: 70 16:29:08 -56.196945 0.2743 BFGS: 71 16:29:08 -56.201455 0.2709 BFGS: 72 16:29:08 -56.205947 0.2590 BFGS: 73 16:29:08 -56.133793 0.3270 BFGS: 74 16:29:08 -56.143391 1.5078 BFGS: 75 16:29:08 -56.156962 0.7696 BFGS: 76 16:29:08 -56.167326 0.4609 BFGS: 77 16:29:08 -56.170418 0.2374 BFGS: 78 16:29:08 -56.177021 0.2154 BFGS: 79 16:29:08 -56.180133 0.2641 BFGS: 80 16:29:09 -56.176032 0.2365 BFGS: 81 16:29:09 -56.182012 0.1977 BFGS: 82 16:29:09 -56.187380 0.1412 BFGS: 83 16:29:09 -56.190999 0.2458 BFGS: 84 16:29:09 -56.192121 0.2377 BFGS: 85 16:29:09 -56.194275 0.3946 BFGS: 86 16:29:09 -56.197376 0.4387 BFGS: 87 16:29:09 -56.200557 0.5561 BFGS: 88 16:29:09 -56.203899 0.5666 BFGS: 89 16:29:09 -56.207302 0.5877 BFGS: 90 16:29:09 -56.210657 0.5651 BFGS: 91 16:29:09 -56.214089 0.5446 BFGS: 92 16:29:10 -56.217516 0.5824 BFGS: 93 16:29:10 -56.232141 0.5120 BFGS: 94 16:29:10 -56.235219 0.4924 BFGS: 95 16:29:10 -56.238588 0.4295 BFGS: 96 16:29:10 -56.241543 0.4219 BFGS: 97 16:29:10 -56.244407 0.4089 BFGS: 98 16:29:10 -56.265493 0.3958 BFGS: 99 16:29:10 -56.287916 0.3524 BFGS: 100 16:29:11 -56.290827 0.3010 BFGS: 101 16:29:11 -56.295110 0.1510 BFGS: 102 16:29:11 -56.298626 0.1676 BFGS: 103 16:29:11 -56.301789 0.2123 BFGS: 104 16:29:11 -56.323870 0.1788 BFGS: 105 16:29:12 -56.326419 0.1199 BFGS: 106 16:29:12 -56.328581 0.0472 BFGS: 107 16:29:12 -56.329503 0.0883 BFGS: 108 16:29:12 -56.332579 0.2280 BFGS: 109 16:29:12 -56.333417 0.1680 BFGS: 110 16:29:12 -56.333661 0.0777 BFGS: 111 16:29:12 -56.333852 0.0450 BFGS: 112 16:29:12 -56.333947 0.0456 BFGS: 113 16:29:13 -56.334172 0.0556 BFGS: 114 16:29:13 -56.334266 0.0558 BFGS: 115 16:29:13 -56.334305 0.0621 BFGS: 116 16:29:13 -56.336436 0.0838 BFGS: 117 16:29:13 -56.338022 0.0518 BFGS: 118 16:29:13 -56.339738 0.0447 BFGS: 119 16:29:13 -56.340055 0.0481 BFGS: 120 16:29:13 -56.340148 0.0325 BFGS: 121 16:29:13 -56.340172 0.0247 BFGS: 122 16:29:13 -56.340204 0.0326 BFGS: 123 16:29:13 -56.340258 0.0559 BFGS: 124 16:29:13 -56.340340 0.0850 BFGS: 125 16:29:14 -56.340572 0.1346 BFGS: 126 16:29:14 -56.340322 0.1828 BFGS: 127 16:29:14 -56.341388 0.2133 BFGS: 128 16:29:14 -56.342198 0.2032 BFGS: 129 16:29:14 -56.344002 0.1454 BFGS: 130 16:29:14 -56.344238 0.0746 BFGS: 131 16:29:14 -56.344346 0.0303 BFGS: 132 16:29:14 -56.344366 0.0323 BFGS: 133 16:29:14 -56.344389 0.0336 BFGS: 134 16:29:14 -56.343591 0.0382 BFGS: 135 16:29:14 -56.341456 0.0425 BFGS: 136 16:29:14 -56.340915 0.2206 BFGS: 137 16:29:14 -56.341811 0.1221 BFGS: 138 16:29:14 -56.342666 0.0936 BFGS: 139 16:29:14 -56.344116 0.0622 BFGS: 140 16:29:14 -56.328327 0.0415 BFGS: 141 16:29:14 -56.329713 0.0898 BFGS: 142 16:29:14 -56.331841 0.0655 BFGS: 143 16:29:14 -56.333541 0.0354 BFGS: 144 16:29:14 -56.334726 0.0187 BFGS: 145 16:29:15 -56.334899 0.0201 BFGS: 146 16:29:15 -56.317150 0.0440 BFGS: 147 16:29:15 -56.316896 0.0297 BFGS: 148 16:29:15 -56.317205 0.0304 BFGS: 149 16:29:15 -56.318337 0.0316 BFGS: 150 16:29:15 -56.319266 0.0303 BFGS: 151 16:29:15 -56.319984 0.0300 BFGS: 152 16:29:15 -56.320395 0.0321 BFGS: 153 16:29:15 -56.320724 0.0300 BFGS: 154 16:29:15 -56.320855 0.0308 BFGS: 155 16:29:15 -56.320856 0.0334 BFGS: 156 16:29:15 -56.320859 0.0304 BFGS: 157 16:29:15 -56.320870 0.0189 BFGS: 158 16:29:15 -56.320887 0.0067 BFGS: 159 16:29:15 -56.320906 0.0015 BFGS: 160 16:29:15 -56.320913 0.0022 BFGS: 161 16:29:15 -56.320915 0.0007 BFGS: 162 16:29:15 -56.320915 0.0002 BFGS: 163 16:29:15 -56.320915 0.0001 BFGS: 164 16:29:16 -56.320915 0.0000 BFGS: 165 16:29:16 -56.320915 0.0000 BFGS: 166 16:29:16 -56.320915 0.0000 BFGS: 167 16:29:16 -56.320915 0.0000 BFGS: 168 16:29:16 -56.320915 0.0000 Minimization converged after 168 steps. Maximum force component: 8.20998673455508e-09 eV/Angstrom Maximum stress component: 3.9864060223592024e-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 = [[0.77463522 0.44040813 0.90954266] [0.22536478 0.55959187 0.40954266] [0.05959187 0.27463522 0.15954266] [0.94040813 0.72536478 0.65954266] [0.72536478 0.94040813 0.34045734] [0.27463522 0.05959187 0.84045734] [0.44040813 0.77463522 0.09045734] [0.55959187 0.22536478 0.59045734] [0.14826333 0.14247744 0.24685091] [0.85173667 0.85752256 0.74685091] [0.35752256 0.64826333 0.49685091] [0.64247744 0.35173667 0.99685091] [0.35173667 0.64247744 0.00314909] [0.64826333 0.35752256 0.50314909] [0.14247744 0.14826333 0.75314909] [0.85752256 0.85173667 0.25314909]] cellpar = Cell([[3.5405821941976057, -3.676263672697841e-36, -6.107146796076646e-35], [-5.940686387179562e-36, 3.540582194197601, 4.94720508830847e-17], [3.4529657383074615e-33, 1.726232951026439e-16, 9.15521175692934]]) forces = [[ 3.57914637e-09 2.11780535e-09 -4.65979084e-09] [-3.57914637e-09 -2.11780535e-09 -4.65979084e-09] [-2.11780535e-09 3.57914637e-09 -4.65979084e-09] [ 2.11780535e-09 -3.57914637e-09 -4.65979084e-09] [-3.57914637e-09 2.11780535e-09 4.65979084e-09] [ 3.57914637e-09 -2.11780535e-09 4.65979084e-09] [ 2.11780535e-09 3.57914637e-09 4.65979084e-09] [-2.11780535e-09 -3.57914637e-09 4.65979084e-09] [-8.45802259e-10 -8.20998673e-09 4.98363524e-09] [ 8.45802259e-10 8.20998673e-09 4.98363524e-09] [ 8.20998673e-09 -8.45802259e-10 4.98363524e-09] [-8.20998673e-09 8.45802259e-10 4.98363524e-09] [ 8.45802259e-10 -8.20998673e-09 -4.98363524e-09] [-8.45802259e-10 8.20998673e-09 -4.98363524e-09] [-8.20998673e-09 -8.45802259e-10 -4.98363524e-09] [ 8.20998673e-09 8.45802259e-10 -4.98363524e-09]] stress = [ 5.83535477e-11 5.83535477e-11 -3.98640602e-10 -5.23978932e-25 -1.02730194e-42 -1.36053925e-57] energy per atom = -3.4665163770271747 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0