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 15:51:33 -54.718335 1.912882 BFGS: 1 15:51:33 -54.413070 5.785612 BFGS: 2 15:51:33 -54.843084 1.391833 BFGS: 3 15:51:34 -54.895473 0.747687 BFGS: 4 15:51:34 -54.891104 3.421882 BFGS: 5 15:51:34 -54.954850 0.491936 BFGS: 6 15:51:35 -54.985485 0.230560 BFGS: 7 15:51:35 -55.057143 0.321955 BFGS: 8 15:51:35 -55.076664 0.312461 BFGS: 9 15:51:36 -55.117052 0.294250 BFGS: 10 15:51:36 -55.142288 0.231161 BFGS: 11 15:51:36 -55.146022 0.215926 BFGS: 12 15:51:36 -55.149622 0.201110 BFGS: 13 15:51:37 -55.163122 0.200753 BFGS: 14 15:51:37 -55.177984 0.262009 BFGS: 15 15:51:37 -55.208948 0.306703 BFGS: 16 15:51:37 -55.226379 0.344095 BFGS: 17 15:51:37 -55.244987 0.373595 BFGS: 18 15:51:38 -55.264300 0.399484 BFGS: 19 15:51:38 -55.286481 0.421568 BFGS: 20 15:51:38 -55.306700 0.442134 BFGS: 21 15:51:39 -55.337195 0.463065 BFGS: 22 15:51:39 -55.358787 0.476671 BFGS: 23 15:51:39 -55.380939 0.488096 BFGS: 24 15:51:39 -55.393280 0.498659 BFGS: 25 15:51:40 -55.415966 0.508250 BFGS: 26 15:51:41 -55.439188 0.515330 BFGS: 27 15:51:41 -55.462685 0.521012 BFGS: 28 15:51:41 -55.486428 0.525354 BFGS: 29 15:51:42 -55.510343 0.528444 BFGS: 30 15:51:42 -55.534387 0.530313 BFGS: 31 15:51:43 -55.558512 0.530981 BFGS: 32 15:51:43 -55.582678 0.530445 BFGS: 33 15:51:43 -55.606842 0.528692 BFGS: 34 15:51:44 -55.630964 0.525693 BFGS: 35 15:51:44 -55.669620 0.519540 BFGS: 36 15:51:44 -55.692850 0.517150 BFGS: 37 15:51:44 -55.720094 0.512188 BFGS: 38 15:51:44 -55.743210 0.505896 BFGS: 39 15:51:45 -55.766459 0.497886 BFGS: 40 15:51:45 -55.790447 0.487247 BFGS: 41 15:51:45 -55.813213 0.475234 BFGS: 42 15:51:46 -55.835403 0.460787 BFGS: 43 15:51:46 -55.857198 0.445015 BFGS: 44 15:51:46 -55.889618 0.425520 BFGS: 45 15:51:47 -55.909700 0.407238 BFGS: 46 15:51:47 -55.928860 0.385626 BFGS: 47 15:51:48 -55.949357 0.361757 BFGS: 48 15:51:48 -55.966522 0.334469 BFGS: 49 15:51:48 -55.973792 0.302282 BFGS: 50 15:51:49 -55.990725 0.234172 BFGS: 51 15:51:49 -56.003355 0.246324 BFGS: 52 15:51:49 -56.010494 0.132259 BFGS: 53 15:51:50 -56.012026 0.135720 BFGS: 54 15:51:50 -56.014128 0.241089 BFGS: 55 15:51:50 -56.024600 0.254388 BFGS: 56 15:51:50 -56.026424 0.143906 BFGS: 57 15:51:51 -56.030313 0.174080 BFGS: 58 15:51:51 -56.034944 0.394397 BFGS: 59 15:51:51 -56.040430 0.506201 BFGS: 60 15:51:51 -56.048589 0.478957 BFGS: 61 15:51:52 -56.053216 0.430260 BFGS: 62 15:51:52 -56.009141 0.552858 BFGS: 63 15:51:52 -56.015639 1.103761 BFGS: 64 15:51:53 -56.043482 0.590252 BFGS: 65 15:51:53 -56.047307 0.788951 BFGS: 66 15:51:53 -56.064970 0.706805 BFGS: 67 15:51:54 -56.079009 0.642993 BFGS: 68 15:51:54 -56.093309 0.504216 BFGS: 69 15:51:55 -56.113195 0.768248 BFGS: 70 15:51:55 -56.120009 0.445919 BFGS: 71 15:51:55 -56.126074 0.588246 BFGS: 72 15:51:56 -56.132948 0.381144 BFGS: 73 15:51:56 -56.138427 0.458666 BFGS: 74 15:51:57 -56.144107 0.330110 BFGS: 75 15:51:57 -56.147684 0.378837 BFGS: 76 15:51:58 -56.152093 0.310294 BFGS: 77 15:51:58 -56.157543 0.387846 BFGS: 78 15:51:58 -56.151081 0.343679 BFGS: 79 15:51:59 -56.152612 0.490054 BFGS: 80 15:51:59 -56.157403 0.597656 BFGS: 81 15:52:00 -56.162779 0.706573 BFGS: 82 15:52:00 -56.169256 0.778628 BFGS: 83 15:52:01 -56.176686 0.894542 BFGS: 84 15:52:01 -56.186321 0.964651 BFGS: 85 15:52:01 -56.196329 1.198140 BFGS: 86 15:52:02 -56.207087 1.178380 BFGS: 87 15:52:02 -56.226186 0.130175 BFGS: 88 15:52:02 -56.234646 0.602329 BFGS: 89 15:52:03 -56.242226 0.076001 BFGS: 90 15:52:03 -56.246996 0.172715 BFGS: 91 15:52:03 -56.248956 0.108668 BFGS: 92 15:52:03 -56.253612 0.189016 BFGS: 93 15:52:04 -56.254438 0.229656 BFGS: 94 15:52:04 -56.254678 0.052106 BFGS: 95 15:52:04 -56.254841 0.047388 BFGS: 96 15:52:04 -56.255198 0.093077 BFGS: 97 15:52:05 -56.255730 0.141093 BFGS: 98 15:52:05 -56.269641 0.232046 BFGS: 99 15:52:05 -56.293646 0.407564 BFGS: 100 15:52:05 -56.297840 0.485078 BFGS: 101 15:52:06 -56.302498 0.375117 BFGS: 102 15:52:06 -56.308218 0.199782 BFGS: 103 15:52:06 -56.310050 0.079217 BFGS: 104 15:52:07 -56.310399 0.041277 BFGS: 105 15:52:07 -56.310500 0.021838 BFGS: 106 15:52:07 -56.310575 0.019413 BFGS: 107 15:52:07 -56.310681 0.019601 BFGS: 108 15:52:08 -56.310956 0.021475 BFGS: 109 15:52:08 -56.311567 0.037964 BFGS: 110 15:52:08 -56.310668 0.112892 BFGS: 111 15:52:09 -56.312902 0.378029 BFGS: 112 15:52:09 -56.315495 0.093768 BFGS: 113 15:52:09 -56.318049 0.135422 BFGS: 114 15:52:10 -56.319146 0.085902 BFGS: 115 15:52:10 -56.319266 0.171371 BFGS: 116 15:52:10 -56.319372 0.009297 BFGS: 117 15:52:11 -56.319486 0.031562 BFGS: 118 15:52:11 -56.319609 0.038449 BFGS: 119 15:52:11 -56.319625 0.013286 BFGS: 120 15:52:12 -56.319627 0.004874 BFGS: 121 15:52:12 -56.319627 0.004759 BFGS: 122 15:52:12 -56.319624 0.005251 BFGS: 123 15:52:13 -56.319624 0.007440 BFGS: 124 15:52:13 -56.319629 0.013880 BFGS: 125 15:52:13 -56.319649 0.021679 BFGS: 126 15:52:14 -56.319716 0.033906 BFGS: 127 15:52:14 -56.319971 0.050110 BFGS: 128 15:52:14 -56.320244 0.051113 BFGS: 129 15:52:14 -56.320558 0.051619 BFGS: 130 15:52:15 -56.320861 0.026919 BFGS: 131 15:52:15 -56.320891 0.016980 BFGS: 132 15:52:15 -56.320910 0.010260 BFGS: 133 15:52:15 -56.320917 0.004957 BFGS: 134 15:52:16 -56.320915 0.000092 BFGS: 135 15:52:16 -56.320915 0.000083 BFGS: 136 15:52:16 -56.320915 0.000048 BFGS: 137 15:52:16 -56.320915 0.000009 BFGS: 138 15:52:17 -56.320915 0.000000 BFGS: 139 15:52:17 -56.320915 0.000000 BFGS: 140 15:52:17 -56.320915 0.000000 BFGS: 141 15:52:18 -56.320915 0.000000 Minimization converged after 141 steps. Maximum force component: 5.548225816611292e-10 eV/Angstrom Maximum stress component: 2.7622507100378917e-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([[3.54058219370401, -9.681771365138236e-36, 1.9908870531281744e-36], [-9.300582779083451e-37, 3.5405821937040094, 6.773766303116657e-17], [-9.7368552024767e-37, 2.7529684424411746e-16, 9.155211759312145]]) forces = [[ 2.01632487e-10 5.21115038e-12 -1.29303335e-10] [-2.01632487e-10 -5.21115038e-12 -1.29303335e-10] [-5.21115038e-12 2.01632487e-10 -1.29303335e-10] [ 5.21115038e-12 -2.01632487e-10 -1.29303335e-10] [-2.01632487e-10 5.21115038e-12 1.29303335e-10] [ 2.01632487e-10 -5.21115038e-12 1.29303335e-10] [ 5.21115038e-12 2.01632487e-10 1.29303335e-10] [-5.21115038e-12 -2.01632487e-10 1.29303335e-10] [ 5.54822582e-10 3.55536043e-10 -4.54225853e-11] [-5.54822582e-10 -3.55536043e-10 -4.54225853e-11] [-3.55536043e-10 5.54822582e-10 -4.54225853e-11] [ 3.55536043e-10 -5.54822582e-10 -4.54225853e-11] [-5.54822582e-10 3.55536043e-10 4.54225853e-11] [ 5.54822582e-10 -3.55536043e-10 4.54225853e-11] [ 3.55536043e-10 5.54822582e-10 4.54225853e-11] [-3.55536043e-10 -5.54822582e-10 4.54225853e-11]] stress = [-2.76225071e-11 -2.76225071e-11 -7.19314499e-12 6.32046026e-28 2.17738824e-48 -5.65245743e-64] energy per atom = -3.4665163770258727 =============================================== ==== 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 15:52:21 -55.130401 1.814957 BFGS: 1 15:52:21 -54.990242 4.968487 BFGS: 2 15:52:21 -55.267459 1.306541 BFGS: 3 15:52:21 -55.326322 1.095789 BFGS: 4 15:52:22 -54.844426 5.922490 BFGS: 5 15:52:22 -55.425559 0.494675 BFGS: 6 15:52:22 -55.448712 0.402467 BFGS: 7 15:52:22 -55.517048 0.159294 BFGS: 8 15:52:23 -55.524716 0.161051 BFGS: 9 15:52:23 -55.531648 0.178213 BFGS: 10 15:52:23 -55.541065 0.223647 BFGS: 11 15:52:23 -55.574625 0.338574 BFGS: 12 15:52:24 -55.614236 0.363620 BFGS: 13 15:52:24 -55.658913 0.393635 BFGS: 14 15:52:24 -55.717497 0.420999 BFGS: 15 15:52:24 -55.764114 0.391329 BFGS: 16 15:52:24 -55.808088 0.372875 BFGS: 17 15:52:24 -55.857237 0.336173 BFGS: 18 15:52:25 -55.889373 0.437235 BFGS: 19 15:52:25 -55.920767 0.295407 BFGS: 20 15:52:25 -55.935281 0.132525 BFGS: 21 15:52:25 -55.940366 0.133718 BFGS: 22 15:52:25 -55.942019 0.113916 BFGS: 23 15:52:25 -55.945457 0.143303 BFGS: 24 15:52:25 -55.959932 0.360086 BFGS: 25 15:52:25 -55.982779 0.557336 BFGS: 26 15:52:26 -56.000473 0.765070 BFGS: 27 15:52:26 -56.020717 0.911519 BFGS: 28 15:52:26 -56.022760 1.037539 BFGS: 29 15:52:26 -55.962628 1.149460 BFGS: 30 15:52:26 -55.990741 2.284157 BFGS: 31 15:52:26 -56.031289 0.829729 BFGS: 32 15:52:26 -56.082962 1.018416 BFGS: 33 15:52:27 -56.127204 1.450607 BFGS: 34 15:52:27 -56.141172 0.318320 BFGS: 35 15:52:27 -56.160569 1.555309 BFGS: 36 15:52:27 -56.182825 1.061801 BFGS: 37 15:52:27 -56.211246 1.038496 BFGS: 38 15:52:28 -56.239545 0.355840 BFGS: 39 15:52:28 -56.248958 1.553625 BFGS: 40 15:52:28 -56.270124 0.464298 BFGS: 41 15:52:28 -56.280266 1.035655 BFGS: 42 15:52:28 -56.286585 0.075821 BFGS: 43 15:52:29 -56.289690 0.135049 BFGS: 44 15:52:29 -56.292446 0.504918 BFGS: 45 15:52:29 -56.294760 0.199114 BFGS: 46 15:52:29 -56.299253 0.047704 BFGS: 47 15:52:29 -56.305586 0.093319 BFGS: 48 15:52:30 -56.286477 0.025033 BFGS: 49 15:52:30 -56.306054 0.077884 BFGS: 50 15:52:30 -56.306203 0.024289 BFGS: 51 15:52:30 -56.305769 0.019842 BFGS: 52 15:52:30 -56.306273 0.024431 BFGS: 53 15:52:30 -56.305928 0.021544 BFGS: 54 15:52:31 -56.306119 0.023018 BFGS: 55 15:52:31 -56.306760 0.062371 BFGS: 56 15:52:31 -56.307987 0.097729 BFGS: 57 15:52:31 -56.307512 0.104981 BFGS: 58 15:52:32 -56.308744 0.065154 BFGS: 59 15:52:32 -56.309966 0.028757 BFGS: 60 15:52:32 -56.291801 0.062923 BFGS: 61 15:52:32 -56.292252 0.123265 BFGS: 62 15:52:33 -56.293070 0.054214 BFGS: 63 15:52:33 -56.292861 0.033149 BFGS: 64 15:52:33 -56.293511 0.034901 BFGS: 65 15:52:33 -56.293961 0.094245 BFGS: 66 15:52:34 -56.293403 0.143360 BFGS: 67 15:52:34 -56.294313 0.165991 BFGS: 68 15:52:34 -56.311639 0.194616 BFGS: 69 15:52:34 -56.312756 0.229067 BFGS: 70 15:52:34 -56.313877 0.238578 BFGS: 71 15:52:34 -56.315096 0.258264 BFGS: 72 15:52:35 -56.316286 0.252637 BFGS: 73 15:52:35 -56.317617 0.271936 BFGS: 74 15:52:35 -56.318829 0.240312 BFGS: 75 15:52:35 -56.320377 0.278321 BFGS: 76 15:52:35 -56.321643 0.208920 BFGS: 77 15:52:35 -56.333625 0.215834 BFGS: 78 15:52:35 -56.340158 0.185981 BFGS: 79 15:52:36 -56.342277 0.084135 BFGS: 80 15:52:36 -56.350011 0.101876 BFGS: 81 15:52:36 -56.351030 0.179726 BFGS: 82 15:52:36 -56.351666 0.120061 BFGS: 83 15:52:36 -56.351978 0.044184 BFGS: 84 15:52:37 -56.352149 0.044710 BFGS: 85 15:52:37 -56.352684 0.045626 BFGS: 86 15:52:37 -56.348316 0.042934 BFGS: 87 15:52:37 -56.349390 0.110644 BFGS: 88 15:52:38 -56.350616 0.038918 BFGS: 89 15:52:38 -56.356728 0.055804 BFGS: 90 15:52:38 -56.343428 0.056576 BFGS: 91 15:52:38 -56.344098 0.052243 BFGS: 92 15:52:39 -56.344717 0.047689 BFGS: 93 15:52:39 -56.344827 0.068866 BFGS: 94 15:52:39 -56.344935 0.063110 BFGS: 95 15:52:39 -56.344989 0.044020 BFGS: 96 15:52:39 -56.345021 0.045163 BFGS: 97 15:52:40 -56.345039 0.045764 BFGS: 98 15:52:40 -56.345051 0.047230 BFGS: 99 15:52:40 -56.345058 0.046945 BFGS: 100 15:52:40 -56.345119 0.046290 BFGS: 101 15:52:40 -56.345203 0.045749 BFGS: 102 15:52:41 -56.345461 0.044686 BFGS: 103 15:52:41 -56.346040 0.065647 BFGS: 104 15:52:41 -56.346884 0.086261 BFGS: 105 15:52:41 -56.347962 0.097231 BFGS: 106 15:52:41 -56.349082 0.103159 BFGS: 107 15:52:42 -56.350431 0.102452 BFGS: 108 15:52:42 -56.352007 0.100076 BFGS: 109 15:52:42 -56.353711 0.094871 BFGS: 110 15:52:42 -56.340321 0.089101 BFGS: 111 15:52:42 -56.344561 0.160496 BFGS: 112 15:52:43 -56.347096 0.179396 BFGS: 113 15:52:43 -56.331064 0.098953 BFGS: 114 15:52:43 -56.331736 0.047583 BFGS: 115 15:52:43 -56.332599 0.019261 BFGS: 116 15:52:44 -56.332807 0.077249 BFGS: 117 15:52:44 -56.315266 0.105768 BFGS: 118 15:52:44 -56.316218 0.048963 BFGS: 119 15:52:44 -56.316849 0.031770 BFGS: 120 15:52:45 -56.317136 0.210459 BFGS: 121 15:52:45 -56.317607 0.159036 BFGS: 122 15:52:45 -56.318269 0.076862 BFGS: 123 15:52:45 -56.318724 0.016268 BFGS: 124 15:52:45 -56.319063 0.067899 BFGS: 125 15:52:46 -56.319377 0.056867 BFGS: 126 15:52:46 -56.319511 0.050639 BFGS: 127 15:52:46 -56.319588 0.017123 BFGS: 128 15:52:46 -56.319725 0.038064 BFGS: 129 15:52:46 -56.319758 0.019500 BFGS: 130 15:52:47 -56.319761 0.016591 BFGS: 131 15:52:47 -56.319762 0.016078 BFGS: 132 15:52:47 -56.319764 0.016227 BFGS: 133 15:52:47 -56.319765 0.016340 BFGS: 134 15:52:48 -56.319765 0.016439 BFGS: 135 15:52:48 -56.319765 0.016467 BFGS: 136 15:52:48 -56.319765 0.016516 BFGS: 137 15:52:48 -56.319765 0.016525 BFGS: 138 15:52:48 -56.319765 0.016549 BFGS: 139 15:52:48 -56.319765 0.016565 BFGS: 140 15:52:48 -56.319639 0.016596 BFGS: 141 15:52:48 -56.319538 0.075671 BFGS: 142 15:52:48 -56.319643 0.021970 BFGS: 143 15:52:49 -56.319646 0.020902 BFGS: 144 15:52:49 -56.319963 0.035452 BFGS: 145 15:52:49 -56.320123 0.061869 BFGS: 146 15:52:49 -56.319776 0.078894 BFGS: 147 15:52:50 -56.320114 0.058028 BFGS: 148 15:52:50 -56.320456 0.028735 BFGS: 149 15:52:50 -56.320734 0.015709 BFGS: 150 15:52:50 -56.320920 0.024866 BFGS: 151 15:52:50 -56.320905 0.023852 BFGS: 152 15:52:51 -56.320911 0.012033 BFGS: 153 15:52:51 -56.320912 0.003683 BFGS: 154 15:52:51 -56.320914 0.000416 BFGS: 155 15:52:51 -56.320915 0.000038 BFGS: 156 15:52:51 -56.320915 0.000016 BFGS: 157 15:52:52 -56.320915 0.000003 BFGS: 158 15:52:52 -56.320915 0.000001 BFGS: 159 15:52:52 -56.320915 0.000000 BFGS: 160 15:52:52 -56.320915 0.000000 BFGS: 161 15:52:52 -56.320915 0.000000 BFGS: 162 15:52:53 -56.320915 0.000000 Minimization converged after 162 steps. Maximum force component: 3.935872878068068e-09 eV/Angstrom Maximum stress component: 1.2034324684547241e-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([[3.5405821935662845, -1.727131413462293e-35, 5.081005122074347e-37], [8.831837243819169e-36, 3.540582193566288, 4.360457420830269e-17], [1.693668701898194e-36, 8.896946698963357e-17, 9.155211761695666]]) forces = [[-1.11764410e-09 1.27618178e-09 -1.75425866e-09] [ 1.11764410e-09 -1.27618178e-09 -1.75425866e-09] [-1.27618178e-09 -1.11764410e-09 -1.75425866e-09] [ 1.27618178e-09 1.11764410e-09 -1.75425866e-09] [ 1.11764410e-09 1.27618178e-09 1.75425866e-09] [-1.11764410e-09 -1.27618178e-09 1.75425866e-09] [ 1.27618178e-09 -1.11764410e-09 1.75425866e-09] [-1.27618178e-09 1.11764410e-09 1.75425866e-09] [ 3.93587288e-09 1.75539435e-09 1.44757672e-09] [-3.93587288e-09 -1.75539435e-09 1.44757672e-09] [-1.75539435e-09 3.93587288e-09 1.44757672e-09] [ 1.75539435e-09 -3.93587288e-09 1.44757672e-09] [-3.93587288e-09 1.75539435e-09 -1.44757672e-09] [ 3.93587288e-09 -1.75539435e-09 -1.44757672e-09] [ 1.75539435e-09 3.93587288e-09 -1.44757672e-09] [-1.75539435e-09 -3.93587288e-09 -1.44757672e-09]] stress = [-1.20343247e-10 -1.20343247e-10 -5.65941433e-11 -5.91308952e-27 -4.77404730e-47 5.02167668e-63] energy per atom = -3.46651637702562 =============================================== ==== 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 15:52:55 -55.004873 1.834394 BFGS: 1 15:52:55 -54.536158 5.922390 BFGS: 2 15:52:56 -55.089315 1.149829 BFGS: 3 15:52:56 -55.120949 0.292212 BFGS: 4 15:52:56 -55.148575 1.001654 BFGS: 5 15:52:56 -55.213663 1.421823 BFGS: 6 15:52:56 -55.258085 0.570048 BFGS: 7 15:52:56 -55.286496 0.349032 BFGS: 8 15:52:56 -55.352148 0.666816 BFGS: 9 15:52:56 -55.371218 0.635156 BFGS: 10 15:52:56 -55.379609 0.283459 BFGS: 11 15:52:56 -55.383395 0.288967 BFGS: 12 15:52:56 -55.388278 0.304002 BFGS: 13 15:52:56 -55.397425 0.602166 BFGS: 14 15:52:56 -55.411103 0.682824 BFGS: 15 15:52:56 -55.421758 0.737012 BFGS: 16 15:52:56 -55.432988 0.752034 BFGS: 17 15:52:57 -55.444503 0.762390 BFGS: 18 15:52:57 -55.483538 0.766667 BFGS: 19 15:52:57 -55.429271 0.764481 BFGS: 20 15:52:57 -55.446020 0.833075 BFGS: 21 15:52:57 -55.535522 1.000192 BFGS: 22 15:52:57 -55.558155 1.142652 BFGS: 23 15:52:58 -55.577804 1.245857 BFGS: 24 15:52:58 -55.598356 1.319660 BFGS: 25 15:52:58 -55.619513 1.373439 BFGS: 26 15:52:58 -55.641076 1.412316 BFGS: 27 15:52:59 -55.662885 1.439661 BFGS: 28 15:52:59 -55.684803 1.457852 BFGS: 29 15:52:59 -55.706707 1.468556 BFGS: 30 15:52:59 -55.728490 1.472877 BFGS: 31 15:52:59 -55.750052 1.471443 BFGS: 32 15:52:59 -55.788237 1.466980 BFGS: 33 15:53:00 -55.818098 1.453711 BFGS: 34 15:53:00 -55.838737 1.417562 BFGS: 35 15:53:00 -55.858496 1.398204 BFGS: 36 15:53:00 -55.877718 1.366344 BFGS: 37 15:53:01 -55.896202 1.327122 BFGS: 38 15:53:01 -55.914711 1.280699 BFGS: 39 15:53:01 -55.944479 1.226954 BFGS: 40 15:53:01 -55.960849 1.204155 BFGS: 41 15:53:01 -55.975103 1.141365 BFGS: 42 15:53:02 -55.988746 0.885268 BFGS: 43 15:53:02 -56.000509 0.772658 BFGS: 44 15:53:02 -56.009462 0.648254 BFGS: 45 15:53:02 -56.016688 0.523264 BFGS: 46 15:53:03 -56.023018 0.389560 BFGS: 47 15:53:03 -56.026855 0.247735 BFGS: 48 15:53:03 -56.029218 0.090155 BFGS: 49 15:53:03 -56.030420 0.082119 BFGS: 50 15:53:03 -56.034145 0.215919 BFGS: 51 15:53:04 -56.033884 0.380292 BFGS: 52 15:53:04 -56.060186 0.417370 BFGS: 53 15:53:04 -56.069903 0.315166 BFGS: 54 15:53:04 -56.082976 0.203992 BFGS: 55 15:53:04 -56.102625 0.246930 BFGS: 56 15:53:04 -56.116250 0.402056 BFGS: 57 15:53:04 -56.128610 0.239423 BFGS: 58 15:53:05 -56.135985 0.332389 BFGS: 59 15:53:05 -56.121994 0.562627 BFGS: 60 15:53:05 -56.125707 0.232043 BFGS: 61 15:53:05 -56.128369 0.124189 BFGS: 62 15:53:06 -56.135268 0.196460 BFGS: 63 15:53:06 -56.138411 0.399672 BFGS: 64 15:53:06 -56.147551 0.480810 BFGS: 65 15:53:06 -56.167649 0.433584 BFGS: 66 15:53:06 -56.174392 0.343109 BFGS: 67 15:53:06 -56.182737 0.298744 BFGS: 68 15:53:06 -56.187564 0.301605 BFGS: 69 15:53:06 -56.192341 0.272310 BFGS: 70 15:53:06 -56.196945 0.274283 BFGS: 71 15:53:06 -56.201455 0.270926 BFGS: 72 15:53:06 -56.205947 0.259003 BFGS: 73 15:53:06 -56.133793 0.326971 BFGS: 74 15:53:07 -56.143391 1.507771 BFGS: 75 15:53:07 -56.156962 0.769602 BFGS: 76 15:53:07 -56.167326 0.460855 BFGS: 77 15:53:07 -56.170418 0.237391 BFGS: 78 15:53:07 -56.177021 0.215430 BFGS: 79 15:53:08 -56.180133 0.264133 BFGS: 80 15:53:08 -56.176032 0.236508 BFGS: 81 15:53:08 -56.182012 0.197730 BFGS: 82 15:53:08 -56.187380 0.141152 BFGS: 83 15:53:08 -56.190999 0.245837 BFGS: 84 15:53:09 -56.192121 0.237695 BFGS: 85 15:53:09 -56.194275 0.394607 BFGS: 86 15:53:09 -56.197376 0.438657 BFGS: 87 15:53:09 -56.200557 0.556059 BFGS: 88 15:53:09 -56.203899 0.566563 BFGS: 89 15:53:09 -56.207302 0.587664 BFGS: 90 15:53:10 -56.210657 0.565141 BFGS: 91 15:53:10 -56.214089 0.544605 BFGS: 92 15:53:10 -56.217516 0.582368 BFGS: 93 15:53:10 -56.232141 0.511977 BFGS: 94 15:53:10 -56.235219 0.492374 BFGS: 95 15:53:11 -56.238588 0.429543 BFGS: 96 15:53:11 -56.241543 0.421924 BFGS: 97 15:53:11 -56.244407 0.408905 BFGS: 98 15:53:11 -56.265493 0.395798 BFGS: 99 15:53:11 -56.287916 0.352377 BFGS: 100 15:53:12 -56.290827 0.301014 BFGS: 101 15:53:12 -56.295110 0.150990 BFGS: 102 15:53:12 -56.298626 0.167618 BFGS: 103 15:53:12 -56.301789 0.212317 BFGS: 104 15:53:12 -56.323870 0.178817 BFGS: 105 15:53:13 -56.326419 0.119940 BFGS: 106 15:53:13 -56.328581 0.047195 BFGS: 107 15:53:13 -56.329503 0.088296 BFGS: 108 15:53:13 -56.332579 0.227981 BFGS: 109 15:53:13 -56.333417 0.168035 BFGS: 110 15:53:13 -56.333661 0.077739 BFGS: 111 15:53:14 -56.333852 0.045019 BFGS: 112 15:53:14 -56.333947 0.045621 BFGS: 113 15:53:14 -56.334172 0.055581 BFGS: 114 15:53:14 -56.334266 0.055785 BFGS: 115 15:53:14 -56.334305 0.062056 BFGS: 116 15:53:14 -56.336436 0.083784 BFGS: 117 15:53:15 -56.338022 0.051821 BFGS: 118 15:53:15 -56.339738 0.044653 BFGS: 119 15:53:15 -56.340055 0.048063 BFGS: 120 15:53:15 -56.340148 0.032485 BFGS: 121 15:53:15 -56.340172 0.024660 BFGS: 122 15:53:15 -56.340205 0.032643 BFGS: 123 15:53:16 -56.340258 0.055900 BFGS: 124 15:53:16 -56.340341 0.084947 BFGS: 125 15:53:16 -56.340572 0.134643 BFGS: 126 15:53:16 -56.340322 0.182841 BFGS: 127 15:53:16 -56.341388 0.213280 BFGS: 128 15:53:16 -56.342198 0.203222 BFGS: 129 15:53:17 -56.344002 0.145403 BFGS: 130 15:53:17 -56.344238 0.074602 BFGS: 131 15:53:17 -56.344346 0.030323 BFGS: 132 15:53:17 -56.344366 0.032307 BFGS: 133 15:53:17 -56.344389 0.033592 BFGS: 134 15:53:17 -56.343591 0.038170 BFGS: 135 15:53:18 -56.341456 0.042465 BFGS: 136 15:53:18 -56.340915 0.220640 BFGS: 137 15:53:18 -56.341811 0.122097 BFGS: 138 15:53:18 -56.342666 0.093618 BFGS: 139 15:53:18 -56.344116 0.062161 BFGS: 140 15:53:19 -56.328327 0.041517 BFGS: 141 15:53:19 -56.329712 0.089869 BFGS: 142 15:53:19 -56.331841 0.065508 BFGS: 143 15:53:19 -56.333541 0.035409 BFGS: 144 15:53:19 -56.334726 0.018736 BFGS: 145 15:53:19 -56.334899 0.020082 BFGS: 146 15:53:19 -56.317156 0.042412 BFGS: 147 15:53:20 -56.316904 0.028965 BFGS: 148 15:53:20 -56.317208 0.032359 BFGS: 149 15:53:20 -56.318311 0.036800 BFGS: 150 15:53:20 -56.319236 0.036138 BFGS: 151 15:53:20 -56.319961 0.034918 BFGS: 152 15:53:20 -56.320383 0.035427 BFGS: 153 15:53:20 -56.320725 0.031325 BFGS: 154 15:53:20 -56.320865 0.029491 BFGS: 155 15:53:20 -56.320866 0.031311 BFGS: 156 15:53:21 -56.320867 0.028190 BFGS: 157 15:53:21 -56.320876 0.015999 BFGS: 158 15:53:21 -56.320890 0.005008 BFGS: 159 15:53:21 -56.320907 0.001831 BFGS: 160 15:53:21 -56.320913 0.002316 BFGS: 161 15:53:21 -56.320915 0.000585 BFGS: 162 15:53:21 -56.320915 0.000250 BFGS: 163 15:53:21 -56.320915 0.000105 BFGS: 164 15:53:21 -56.320915 0.000009 BFGS: 165 15:53:21 -56.320915 0.000003 BFGS: 166 15:53:22 -56.320915 0.000000 BFGS: 167 15:53:22 -56.320915 0.000000 BFGS: 168 15:53:22 -56.320915 0.000000 BFGS: 169 15:53:22 -56.320915 0.000000 Minimization converged after 169 steps. Maximum force component: 2.1459254850880053e-09 eV/Angstrom Maximum stress component: 5.120114418295967e-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([[3.540582194049388, -4.385818807104075e-36, -1.1084724799448393e-36], [-2.7443599848813284e-35, 3.5405821940493865, -5.854630737132306e-17], [-6.099748035345365e-36, -1.4538051322330936e-16, 9.155211757324922]]) forces = [[ 4.11286377e-10 3.64437367e-10 -5.59009542e-10] [-4.11286377e-10 -3.64437367e-10 -5.59009542e-10] [-3.64437367e-10 4.11286377e-10 -5.59009542e-10] [ 3.64437367e-10 -4.11286377e-10 -5.59009542e-10] [-4.11286377e-10 3.64437367e-10 5.59009542e-10] [ 4.11286377e-10 -3.64437367e-10 5.59009542e-10] [ 3.64437367e-10 4.11286377e-10 5.59009542e-10] [-3.64437367e-10 -4.11286377e-10 5.59009542e-10] [-1.19617049e-09 -2.14592549e-09 6.25827272e-10] [ 1.19617049e-09 2.14592549e-09 6.25827272e-10] [ 2.14592549e-09 -1.19617049e-09 6.25827272e-10] [-2.14592549e-09 1.19617049e-09 6.25827272e-10] [ 1.19617049e-09 -2.14592549e-09 -6.25827272e-10] [-1.19617049e-09 2.14592549e-09 -6.25827272e-10] [-2.14592549e-09 -1.19617049e-09 -6.25827272e-10] [ 2.14592549e-09 1.19617049e-09 -6.25827272e-10]] stress = [ 5.12011442e-11 5.12011442e-11 -4.82498255e-11 4.44625992e-27 2.43364574e-32 -2.70188953e-48] energy per atom = -3.466516377026016 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0