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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 15:10:32 -50.064598 2.781667 BFGS: 1 15:10:32 -51.040896 1.655075 BFGS: 2 15:10:32 -51.496615 1.382839 BFGS: 3 15:10:32 -51.556380 2.501674 BFGS: 4 15:10:32 -51.661526 1.199097 BFGS: 5 15:10:32 -51.786461 1.142664 BFGS: 6 15:10:32 -51.922957 1.079101 BFGS: 7 15:10:32 -52.046239 0.987807 BFGS: 8 15:10:32 -52.155040 0.882293 BFGS: 9 15:10:32 -52.250476 0.803653 BFGS: 10 15:10:32 -52.335571 0.745624 BFGS: 11 15:10:32 -52.412583 0.692106 BFGS: 12 15:10:32 -52.482924 0.645018 BFGS: 13 15:10:32 -52.547752 0.600919 BFGS: 14 15:10:32 -52.606620 0.561664 BFGS: 15 15:10:32 -52.662996 0.527911 BFGS: 16 15:10:32 -52.716283 0.493171 BFGS: 17 15:10:32 -52.766592 0.461110 BFGS: 18 15:10:32 -52.814379 0.429739 BFGS: 19 15:10:32 -52.859907 0.401751 BFGS: 20 15:10:33 -52.903480 0.374812 BFGS: 21 15:10:33 -52.945187 0.378832 BFGS: 22 15:10:33 -52.985357 0.354918 BFGS: 23 15:10:33 -53.023798 0.377970 BFGS: 24 15:10:33 -53.061164 0.322382 BFGS: 25 15:10:33 -53.103488 0.411414 BFGS: 26 15:10:33 -53.138322 0.296241 BFGS: 27 15:10:33 -53.171310 0.348917 BFGS: 28 15:10:33 -53.203166 0.311415 BFGS: 29 15:10:33 -53.233521 0.316230 BFGS: 30 15:10:33 -53.266926 0.304991 BFGS: 31 15:10:33 -53.295019 0.293432 BFGS: 32 15:10:33 -53.321795 0.282891 BFGS: 33 15:10:33 -53.347334 0.270491 BFGS: 34 15:10:33 -53.371571 0.258212 BFGS: 35 15:10:33 -53.394494 0.245673 BFGS: 36 15:10:33 -53.416068 0.233694 BFGS: 37 15:10:33 -53.436266 0.222645 BFGS: 38 15:10:33 -53.455063 0.213102 BFGS: 39 15:10:33 -53.472440 0.205594 BFGS: 40 15:10:33 -53.488383 0.200519 BFGS: 41 15:10:33 -53.502887 0.198182 BFGS: 42 15:10:33 -53.515960 0.198560 BFGS: 43 15:10:33 -53.527622 0.201444 BFGS: 44 15:10:33 -53.537913 0.206260 BFGS: 45 15:10:33 -53.546896 0.212308 BFGS: 46 15:10:33 -53.554666 0.218599 BFGS: 47 15:10:33 -53.561372 0.224091 BFGS: 48 15:10:33 -53.567239 0.227445 BFGS: 49 15:10:33 -53.572644 0.227501 BFGS: 50 15:10:34 -53.578233 0.223761 BFGS: 51 15:10:34 -53.585192 0.220300 BFGS: 52 15:10:34 -53.594206 0.202713 BFGS: 53 15:10:34 -53.606758 0.197587 BFGS: 54 15:10:34 -53.624616 0.135140 BFGS: 55 15:10:34 -53.649493 0.153488 BFGS: 56 15:10:34 -53.659944 0.456055 BFGS: 57 15:10:34 -53.667604 0.123603 BFGS: 58 15:10:34 -53.672561 0.181760 BFGS: 59 15:10:34 -53.676133 0.281092 BFGS: 60 15:10:34 -53.678996 0.339359 BFGS: 61 15:10:34 -53.681607 0.328883 BFGS: 62 15:10:34 -53.684193 0.199674 BFGS: 63 15:10:34 -53.685967 0.128547 BFGS: 64 15:10:34 -53.686977 0.128263 BFGS: 65 15:10:34 -53.690624 0.127204 BFGS: 66 15:10:34 -53.694228 0.124262 BFGS: 67 15:10:34 -53.697477 0.120658 BFGS: 68 15:10:34 -53.700602 0.116047 BFGS: 69 15:10:34 -53.703534 0.111317 BFGS: 70 15:10:34 -53.706262 0.105929 BFGS: 71 15:10:34 -53.708741 0.100908 BFGS: 72 15:10:34 -53.711069 0.095196 BFGS: 73 15:10:34 -53.713295 0.090663 BFGS: 74 15:10:34 -53.715644 0.111675 BFGS: 75 15:10:34 -53.718133 0.127768 BFGS: 76 15:10:35 -53.721008 0.171267 BFGS: 77 15:10:35 -53.724104 0.174803 BFGS: 78 15:10:35 -53.727655 0.210615 BFGS: 79 15:10:35 -53.731392 0.207534 BFGS: 80 15:10:35 -53.735530 0.232516 BFGS: 81 15:10:35 -53.739817 0.228771 BFGS: 82 15:10:35 -53.744413 0.244741 BFGS: 83 15:10:35 -53.749130 0.241579 BFGS: 84 15:10:35 -53.754073 0.252269 BFGS: 85 15:10:35 -53.759105 0.249105 BFGS: 86 15:10:35 -53.764303 0.257364 BFGS: 87 15:10:35 -53.769555 0.253405 BFGS: 88 15:10:35 -53.774934 0.261221 BFGS: 89 15:10:35 -53.780329 0.255374 BFGS: 90 15:10:35 -53.785830 0.264665 BFGS: 91 15:10:35 -53.791305 0.255203 BFGS: 92 15:10:35 -53.796878 0.268172 BFGS: 93 15:10:35 -53.802377 0.253682 BFGS: 94 15:10:35 -53.807967 0.270144 BFGS: 95 15:10:35 -53.813456 0.253742 BFGS: 96 15:10:35 -53.819009 0.268352 BFGS: 97 15:10:35 -53.824464 0.254821 BFGS: 98 15:10:35 -53.829941 0.265309 BFGS: 99 15:10:35 -53.835328 0.254302 BFGS: 100 15:10:35 -53.840705 0.262426 BFGS: 101 15:10:35 -53.845989 0.251837 BFGS: 102 15:10:35 -53.851243 0.259695 BFGS: 103 15:10:35 -53.852649 0.249655 BFGS: 104 15:10:35 -53.857356 0.250590 BFGS: 105 15:10:36 -53.862080 0.246886 BFGS: 106 15:10:36 -53.866834 0.246295 BFGS: 107 15:10:36 -53.871549 0.241029 BFGS: 108 15:10:36 -53.876215 0.242262 BFGS: 109 15:10:36 -53.880787 0.231846 BFGS: 110 15:10:36 -53.885291 0.241696 BFGS: 111 15:10:36 -53.889650 0.215161 BFGS: 112 15:10:36 -53.893963 0.246286 BFGS: 113 15:10:36 -53.898095 0.210254 BFGS: 114 15:10:36 -53.901748 0.228298 BFGS: 115 15:10:36 -53.905637 0.212690 BFGS: 116 15:10:36 -53.909427 0.215996 BFGS: 117 15:10:36 -53.913093 0.206555 BFGS: 118 15:10:36 -53.916644 0.205912 BFGS: 119 15:10:36 -53.920069 0.198076 BFGS: 120 15:10:36 -53.923375 0.196094 BFGS: 121 15:10:36 -53.926556 0.188372 BFGS: 122 15:10:36 -53.929616 0.186159 BFGS: 123 15:10:36 -53.932553 0.177687 BFGS: 124 15:10:36 -53.935372 0.176263 BFGS: 125 15:10:36 -53.938069 0.165833 BFGS: 126 15:10:36 -53.940653 0.167077 BFGS: 127 15:10:36 -53.933322 0.154511 BFGS: 128 15:10:36 -53.935556 0.178946 BFGS: 129 15:10:36 -53.937628 0.156182 BFGS: 130 15:10:36 -53.939639 0.174218 BFGS: 131 15:10:36 -53.941537 0.154907 BFGS: 132 15:10:37 -53.943368 0.164160 BFGS: 133 15:10:37 -53.945100 0.149923 BFGS: 134 15:10:37 -53.946760 0.153185 BFGS: 135 15:10:37 -53.948329 0.141424 BFGS: 136 15:10:37 -53.949824 0.141685 BFGS: 137 15:10:37 -53.951233 0.130649 BFGS: 138 15:10:37 -53.952569 0.129682 BFGS: 139 15:10:37 -53.953823 0.118366 BFGS: 140 15:10:37 -53.955006 0.117406 BFGS: 141 15:10:37 -53.956110 0.104934 BFGS: 142 15:10:37 -53.957146 0.105257 BFGS: 143 15:10:37 -53.958107 0.090438 BFGS: 144 15:10:37 -53.958997 0.093741 BFGS: 145 15:10:37 -53.959822 0.075557 BFGS: 146 15:10:37 -53.960587 0.082755 BFGS: 147 15:10:37 -53.961282 0.060334 BFGS: 148 15:10:37 -53.961922 0.070585 BFGS: 149 15:10:37 -53.962496 0.047935 BFGS: 150 15:10:37 -53.963018 0.055781 BFGS: 151 15:10:37 -53.963480 0.037394 BFGS: 152 15:10:37 -53.963891 0.040877 BFGS: 153 15:10:37 -53.964249 0.026503 BFGS: 154 15:10:37 -53.964560 0.027278 BFGS: 155 15:10:37 -53.964822 0.015374 BFGS: 156 15:10:37 -53.965041 0.015321 BFGS: 157 15:10:37 -53.965217 0.006639 BFGS: 158 15:10:37 -53.965353 0.007365 BFGS: 159 15:10:37 -53.965453 0.011999 BFGS: 160 15:10:37 -53.965518 0.009746 BFGS: 161 15:10:37 -53.965554 0.025724 BFGS: 162 15:10:37 -53.965567 0.009542 BFGS: 163 15:10:37 -53.965575 0.025405 BFGS: 164 15:10:37 -53.965593 0.026147 BFGS: 165 15:10:37 -53.965612 0.018357 BFGS: 166 15:10:37 -53.965620 0.008785 BFGS: 167 15:10:38 -53.965633 0.008532 BFGS: 168 15:10:38 -53.965658 0.022769 BFGS: 169 15:10:38 -53.965708 0.048667 BFGS: 170 15:10:38 -53.965778 0.069031 BFGS: 171 15:10:38 -53.965841 0.063991 BFGS: 172 15:10:38 -53.965872 0.047015 BFGS: 173 15:10:38 -53.965896 0.035284 BFGS: 174 15:10:38 -53.965947 0.018948 BFGS: 175 15:10:38 -53.966058 0.012480 BFGS: 176 15:10:38 -53.966290 0.038227 BFGS: 177 15:10:38 -53.966704 0.065598 BFGS: 178 15:10:38 -53.967220 0.073684 BFGS: 179 15:10:38 -53.967671 0.061126 BFGS: 180 15:10:38 -53.968189 0.034455 BFGS: 181 15:10:38 -53.968835 0.019233 BFGS: 182 15:10:38 -53.969639 0.080533 BFGS: 183 15:10:38 -53.970024 0.080722 BFGS: 184 15:10:38 -53.970224 0.054963 BFGS: 185 15:10:38 -53.970308 0.022350 BFGS: 186 15:10:38 -53.970315 0.004830 BFGS: 187 15:10:38 -53.970316 0.000957 BFGS: 188 15:10:39 -53.970317 0.000066 BFGS: 189 15:10:39 -53.970317 0.000028 BFGS: 190 15:10:39 -53.970317 0.000001 BFGS: 191 15:10:39 -53.970317 0.000000 BFGS: 192 15:10:39 -53.970317 0.000000 BFGS: 193 15:10:39 -53.970317 0.000000 BFGS: 194 15:10:39 -53.970317 0.000000 Minimization converged after 194 steps. Maximum force component: 5.092722126967028e-09 eV/Angstrom Maximum stress component: 9.42304099614012e-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 = [[0.81069776 0.36784171 0.00387093] [0.18930224 0.63215829 0.50387093] [0.13215829 0.31069776 0.25387093] [0.86784171 0.68930224 0.75387093] [0.68930224 0.86784171 0.24612907] [0.31069776 0.13215829 0.74612907] [0.36784171 0.81069776 0.99612907] [0.63215829 0.18930224 0.49612907] [0.18725566 0.05569474 0.27135283] [0.81274434 0.94430526 0.77135283] [0.44430526 0.68725566 0.52135283] [0.55569474 0.31274434 0.02135283] [0.31274434 0.55569474 0.97864717] [0.68725566 0.44430526 0.47864717] [0.05569474 0.18725566 0.72864717] [0.94430526 0.81274434 0.22864717]] cellpar = Cell([[3.661145082062865, -8.254901284468662e-36, 4.01664445941961e-35], [4.134027558813971e-36, 3.6611450820628475, 2.367417727123058e-16], [1.676984228977477e-34, 7.514338818221631e-16, 16.097645629436542]]) forces = [[ 5.09272213e-09 -1.12684895e-09 -5.00796699e-10] [-5.09272213e-09 1.12684895e-09 -5.00796699e-10] [ 1.12684895e-09 5.09272213e-09 -5.00796699e-10] [-1.12684895e-09 -5.09272213e-09 -5.00796699e-10] [-5.09272213e-09 -1.12684895e-09 5.00796699e-10] [ 5.09272213e-09 1.12684895e-09 5.00796699e-10] [-1.12684895e-09 5.09272213e-09 5.00796699e-10] [ 1.12684895e-09 -5.09272213e-09 5.00796699e-10] [-2.24456023e-10 -4.18127590e-09 -5.36919694e-10] [ 2.24456023e-10 4.18127590e-09 -5.36919694e-10] [ 4.18127590e-09 -2.24456023e-10 -5.36919694e-10] [-4.18127590e-09 2.24456023e-10 -5.36919694e-10] [ 2.24456023e-10 -4.18127590e-09 5.36919694e-10] [-2.24456023e-10 4.18127590e-09 5.36919694e-10] [-4.18127590e-09 -2.24456023e-10 5.36919694e-10] [ 4.18127590e-09 2.24456023e-10 5.36919694e-10]] stress = [-9.42304100e-11 -9.42304100e-11 7.94388072e-12 1.55245777e-26 2.58154251e-45 -3.57857320e-60] energy per atom = -3.318823509699875 =============================================== ==== 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 15:10:40 -50.715519 3.985238 BFGS: 1 15:10:40 -52.267787 1.783473 BFGS: 2 15:10:40 -52.078580 3.855585 BFGS: 3 15:10:40 -52.653863 0.977055 BFGS: 4 15:10:41 -52.664762 1.384437 BFGS: 5 15:10:41 -52.694762 0.453596 BFGS: 6 15:10:41 -52.750379 0.743982 BFGS: 7 15:10:41 -52.805343 1.128883 BFGS: 8 15:10:41 -52.848942 1.112324 BFGS: 9 15:10:41 -52.885898 0.840167 BFGS: 10 15:10:41 -52.917505 0.516772 BFGS: 11 15:10:41 -52.945906 0.448191 BFGS: 12 15:10:42 -52.973709 0.397436 BFGS: 13 15:10:42 -53.000647 0.415635 BFGS: 14 15:10:42 -53.030547 0.522411 BFGS: 15 15:10:42 -53.061659 0.595419 BFGS: 16 15:10:42 -53.093873 0.647457 BFGS: 17 15:10:42 -53.127022 0.683366 BFGS: 18 15:10:42 -53.160931 0.707349 BFGS: 19 15:10:42 -53.195433 0.722167 BFGS: 20 15:10:42 -53.230375 0.729855 BFGS: 21 15:10:42 -53.265612 0.731894 BFGS: 22 15:10:42 -53.301015 0.729393 BFGS: 23 15:10:42 -53.336461 0.723189 BFGS: 24 15:10:42 -53.371837 0.713920 BFGS: 25 15:10:42 -53.407037 0.702080 BFGS: 26 15:10:42 -53.441959 0.688054 BFGS: 27 15:10:42 -53.476507 0.672146 BFGS: 28 15:10:42 -53.510591 0.654599 BFGS: 29 15:10:42 -53.544121 0.635605 BFGS: 30 15:10:42 -53.577014 0.615320 BFGS: 31 15:10:42 -53.609218 0.593840 BFGS: 32 15:10:43 -53.640594 0.571389 BFGS: 33 15:10:43 -53.671180 0.547858 BFGS: 34 15:10:43 -53.700764 0.523960 BFGS: 35 15:10:43 -53.729316 0.497955 BFGS: 36 15:10:43 -53.756776 0.472191 BFGS: 37 15:10:43 -53.783078 0.445357 BFGS: 38 15:10:43 -53.808580 0.418402 BFGS: 39 15:10:43 -53.832417 0.390502 BFGS: 40 15:10:43 -53.854929 0.362742 BFGS: 41 15:10:43 -53.876067 0.334115 BFGS: 42 15:10:43 -53.895792 0.305592 BFGS: 43 15:10:43 -53.917691 0.275935 BFGS: 44 15:10:43 -53.934649 0.252501 BFGS: 45 15:10:43 -53.950040 0.222056 BFGS: 46 15:10:43 -53.963862 0.193054 BFGS: 47 15:10:43 -53.976117 0.163060 BFGS: 48 15:10:43 -53.986841 0.134652 BFGS: 49 15:10:43 -53.996101 0.106972 BFGS: 50 15:10:43 -54.004031 0.108298 BFGS: 51 15:10:43 -54.010868 0.122656 BFGS: 52 15:10:43 -54.017045 0.137141 BFGS: 53 15:10:43 -54.023362 0.151046 BFGS: 54 15:10:43 -54.031231 0.164188 BFGS: 55 15:10:43 -54.042157 0.175612 BFGS: 56 15:10:43 -54.055415 0.184574 BFGS: 57 15:10:43 -54.074992 0.194802 BFGS: 58 15:10:43 -54.099163 0.232050 BFGS: 59 15:10:43 -54.127977 0.440310 BFGS: 60 15:10:43 -54.155218 0.270508 BFGS: 61 15:10:43 -54.186009 0.770802 BFGS: 62 15:10:43 -54.206079 0.310214 BFGS: 63 15:10:44 -54.225773 0.329988 BFGS: 64 15:10:44 -54.239877 0.284254 BFGS: 65 15:10:44 -54.250768 0.283984 BFGS: 66 15:10:44 -54.259043 0.253367 BFGS: 67 15:10:44 -54.265768 0.254704 BFGS: 68 15:10:44 -54.271144 0.216354 BFGS: 69 15:10:44 -54.275777 0.239976 BFGS: 70 15:10:44 -54.279559 0.166657 BFGS: 71 15:10:44 -54.283002 0.243357 BFGS: 72 15:10:44 -54.285762 0.151471 BFGS: 73 15:10:44 -54.288211 0.191481 BFGS: 74 15:10:44 -54.290185 0.147966 BFGS: 75 15:10:44 -54.291807 0.156511 BFGS: 76 15:10:44 -54.293043 0.127160 BFGS: 77 15:10:44 -54.293924 0.128616 BFGS: 78 15:10:44 -54.294437 0.090844 BFGS: 79 15:10:44 -54.294599 0.102116 BFGS: 80 15:10:44 -54.294682 0.057878 BFGS: 81 15:10:44 -54.294841 0.050045 BFGS: 82 15:10:44 -54.294951 0.012322 BFGS: 83 15:10:44 -54.295059 0.012592 BFGS: 84 15:10:44 -54.295147 0.011221 BFGS: 85 15:10:44 -54.295199 0.015110 BFGS: 86 15:10:44 -54.295214 0.009138 BFGS: 87 15:10:44 -54.295220 0.006888 BFGS: 88 15:10:44 -54.295228 0.011180 BFGS: 89 15:10:44 -54.295248 0.025955 BFGS: 90 15:10:44 -54.295290 0.043504 BFGS: 91 15:10:44 -54.295358 0.052705 BFGS: 92 15:10:44 -54.295419 0.040480 BFGS: 93 15:10:44 -54.295449 0.016367 BFGS: 94 15:10:44 -54.295461 0.010059 BFGS: 95 15:10:44 -54.295470 0.008945 BFGS: 96 15:10:44 -54.295494 0.017386 BFGS: 97 15:10:44 -54.295547 0.035681 BFGS: 98 15:10:44 -54.295680 0.064393 BFGS: 99 15:10:44 -54.295953 0.097282 BFGS: 100 15:10:44 -54.296281 0.117821 BFGS: 101 15:10:44 -54.296662 0.131650 BFGS: 102 15:10:44 -54.297082 0.141288 BFGS: 103 15:10:44 -54.297532 0.148092 BFGS: 104 15:10:44 -54.298000 0.152680 BFGS: 105 15:10:44 -54.298480 0.155521 BFGS: 106 15:10:45 -54.298963 0.156774 BFGS: 107 15:10:45 -54.299442 0.156757 BFGS: 108 15:10:45 -54.299913 0.155201 BFGS: 109 15:10:45 -54.300371 0.152675 BFGS: 110 15:10:45 -54.300809 0.147543 BFGS: 111 15:10:45 -54.301225 0.143172 BFGS: 112 15:10:45 -54.301606 0.129005 BFGS: 113 15:10:45 -54.301968 0.135352 BFGS: 114 15:10:45 -54.302234 0.074042 BFGS: 115 15:10:45 -54.302464 0.122609 BFGS: 116 15:10:45 -54.302633 0.059800 BFGS: 117 15:10:45 -54.302700 0.027113 BFGS: 118 15:10:45 -54.302712 0.005387 BFGS: 119 15:10:45 -54.302719 0.007576 BFGS: 120 15:10:45 -54.302719 0.003202 BFGS: 121 15:10:45 -54.302719 0.000391 BFGS: 122 15:10:45 -54.302719 0.000066 BFGS: 123 15:10:45 -54.302719 0.000017 BFGS: 124 15:10:45 -54.302719 0.000004 BFGS: 125 15:10:45 -54.302719 0.000001 BFGS: 126 15:10:45 -54.302719 0.000000 BFGS: 127 15:10:45 -54.302719 0.000000 BFGS: 128 15:10:45 -54.302719 0.000000 Minimization converged after 128 steps. Maximum force component: 8.532519470407314e-10 eV/Angstrom Maximum stress component: 1.0598481358351564e-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 = [[0.84952843 0.34400741 0.13901343] [0.15047157 0.65599259 0.63901343] [0.15599259 0.34952843 0.38901343] [0.84400741 0.65047157 0.88901343] [0.65047157 0.84400741 0.11098657] [0.34952843 0.15599259 0.61098657] [0.34400741 0.84952843 0.86098657] [0.65599259 0.15047157 0.36098657] [0.94139175 0.24183038 0.21781359] [0.05860825 0.75816962 0.71781359] [0.25816962 0.44139175 0.46781359] [0.74183038 0.55860825 0.96781359] [0.55860825 0.74183038 0.03218641] [0.44139175 0.25816962 0.53218641] [0.24183038 0.94139175 0.78218641] [0.75816962 0.05860825 0.28218641]] cellpar = Cell([[5.071732691013783, -8.25437176313194e-36, 1.4471310278014618e-37], [-2.2813699567091375e-36, 5.071732691013783, 7.085176525203415e-18], [1.0983684246197181e-36, 1.4960178365858305e-17, 9.035300291914641]]) forces = [[ 1.97385156e-10 -7.86113855e-11 1.58480922e-11] [-1.97385156e-10 7.86113855e-11 1.58480922e-11] [ 7.86113855e-11 1.97385156e-10 1.58480922e-11] [-7.86113855e-11 -1.97385156e-10 1.58480922e-11] [-1.97385156e-10 -7.86113855e-11 -1.58480922e-11] [ 1.97385156e-10 7.86113855e-11 -1.58480922e-11] [-7.86113855e-11 1.97385156e-10 -1.58480922e-11] [ 7.86113855e-11 -1.97385156e-10 -1.58480922e-11] [ 5.61882636e-10 8.53251947e-10 -6.81094899e-10] [-5.61882636e-10 -8.53251947e-10 -6.81094899e-10] [-8.53251947e-10 5.61882636e-10 -6.81094899e-10] [ 8.53251947e-10 -5.61882636e-10 -6.81094899e-10] [-5.61882636e-10 8.53251947e-10 6.81094899e-10] [ 5.61882636e-10 -8.53251947e-10 6.81094899e-10] [ 8.53251947e-10 5.61882636e-10 6.81094899e-10] [-8.53251947e-10 -5.61882636e-10 6.81094899e-10]] stress = [-1.05984814e-11 -1.05984814e-11 -4.60861601e-12 4.19544003e-28 -1.37718243e-31 1.36193990e-47] energy per atom = -3.339598646904889 =============================================== ==== 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 15:10:46 -49.949702 2.958323 BFGS: 1 15:10:46 -51.082304 1.677545 BFGS: 2 15:10:46 -51.557055 1.399835 BFGS: 3 15:10:46 -51.423746 4.250408 BFGS: 4 15:10:46 -51.692394 1.108380 BFGS: 5 15:10:47 -51.775691 1.087079 BFGS: 6 15:10:47 -51.914050 1.012550 BFGS: 7 15:10:47 -52.035351 0.927921 BFGS: 8 15:10:47 -52.141821 0.853180 BFGS: 9 15:10:47 -52.236021 0.791492 BFGS: 10 15:10:47 -52.320108 0.736200 BFGS: 11 15:10:47 -52.395726 0.686457 BFGS: 12 15:10:47 -52.464246 0.640678 BFGS: 13 15:10:47 -52.525432 0.599249 BFGS: 14 15:10:47 -52.582841 0.559093 BFGS: 15 15:10:47 -52.636318 0.528519 BFGS: 16 15:10:47 -52.686427 0.493889 BFGS: 17 15:10:47 -52.733323 0.464365 BFGS: 18 15:10:47 -52.777668 0.431246 BFGS: 19 15:10:47 -52.819644 0.408404 BFGS: 20 15:10:47 -52.859859 0.373236 BFGS: 21 15:10:47 -52.898063 0.371232 BFGS: 22 15:10:47 -52.935245 0.316524 BFGS: 23 15:10:47 -52.970331 0.396719 BFGS: 24 15:10:47 -53.012409 0.312297 BFGS: 25 15:10:48 -53.045301 0.350062 BFGS: 26 15:10:48 -53.078172 0.317579 BFGS: 27 15:10:48 -53.109463 0.331684 BFGS: 28 15:10:48 -53.144476 0.314534 BFGS: 29 15:10:48 -53.174315 0.311630 BFGS: 30 15:10:48 -53.203357 0.301518 BFGS: 31 15:10:48 -53.231584 0.294875 BFGS: 32 15:10:48 -53.259013 0.285648 BFGS: 33 15:10:48 -53.285583 0.278063 BFGS: 34 15:10:48 -53.311296 0.269779 BFGS: 35 15:10:48 -53.336082 0.262604 BFGS: 36 15:10:48 -53.359925 0.255930 BFGS: 37 15:10:48 -53.382753 0.250110 BFGS: 38 15:10:48 -53.404540 0.245712 BFGS: 39 15:10:48 -53.425213 0.241808 BFGS: 40 15:10:48 -53.444745 0.240088 BFGS: 41 15:10:48 -53.463066 0.238090 BFGS: 42 15:10:48 -53.480155 0.239028 BFGS: 43 15:10:48 -53.495949 0.238158 BFGS: 44 15:10:48 -53.510440 0.241415 BFGS: 45 15:10:48 -53.523575 0.239900 BFGS: 46 15:10:48 -53.535368 0.245353 BFGS: 47 15:10:48 -53.545775 0.239577 BFGS: 48 15:10:48 -53.554847 0.249105 BFGS: 49 15:10:48 -53.562554 0.229556 BFGS: 50 15:10:48 -53.569009 0.255709 BFGS: 51 15:10:48 -53.574225 0.184376 BFGS: 52 15:10:48 -53.578428 0.313652 BFGS: 53 15:10:48 -53.581891 0.127777 BFGS: 54 15:10:48 -53.585138 0.385353 BFGS: 55 15:10:49 -53.591179 0.205307 BFGS: 56 15:10:49 -53.608857 0.134269 BFGS: 57 15:10:49 -53.618595 0.168643 BFGS: 58 15:10:49 -53.626180 0.236183 BFGS: 59 15:10:49 -53.632258 0.299853 BFGS: 60 15:10:49 -53.637274 0.312674 BFGS: 61 15:10:49 -53.641203 0.396618 BFGS: 62 15:10:49 -53.644673 0.238052 BFGS: 63 15:10:49 -53.647085 0.474700 BFGS: 64 15:10:49 -53.646729 0.297811 BFGS: 65 15:10:49 -53.650456 0.153216 BFGS: 66 15:10:49 -53.654443 0.272362 BFGS: 67 15:10:49 -53.656821 0.367466 BFGS: 68 15:10:49 -53.665273 0.351747 BFGS: 69 15:10:49 -53.669451 0.253916 BFGS: 70 15:10:49 -53.672771 0.168742 BFGS: 71 15:10:49 -53.675546 0.113770 BFGS: 72 15:10:49 -53.677931 0.111202 BFGS: 73 15:10:49 -53.680017 0.108345 BFGS: 74 15:10:49 -53.681891 0.105688 BFGS: 75 15:10:49 -53.683656 0.103480 BFGS: 76 15:10:49 -53.685438 0.101924 BFGS: 77 15:10:49 -53.687364 0.107109 BFGS: 78 15:10:49 -53.689525 0.164690 BFGS: 79 15:10:49 -53.691964 0.225759 BFGS: 80 15:10:49 -53.694681 0.286250 BFGS: 81 15:10:49 -53.697653 0.343871 BFGS: 82 15:10:49 -53.700860 0.397604 BFGS: 83 15:10:49 -53.704287 0.447520 BFGS: 84 15:10:49 -53.707923 0.493962 BFGS: 85 15:10:49 -53.711766 0.537500 BFGS: 86 15:10:49 -53.715812 0.578585 BFGS: 87 15:10:49 -53.720062 0.617667 BFGS: 88 15:10:49 -53.724516 0.655056 BFGS: 89 15:10:49 -53.729176 0.691033 BFGS: 90 15:10:49 -53.734044 0.725766 BFGS: 91 15:10:50 -53.739123 0.759381 BFGS: 92 15:10:50 -53.744414 0.791901 BFGS: 93 15:10:50 -53.749922 0.823279 BFGS: 94 15:10:50 -53.752579 0.850233 BFGS: 95 15:10:50 -53.758134 0.869512 BFGS: 96 15:10:50 -53.763994 0.896433 BFGS: 97 15:10:50 -53.770109 0.918162 BFGS: 98 15:10:50 -53.776405 0.936558 BFGS: 99 15:10:50 -53.782723 0.945742 BFGS: 100 15:10:50 -53.789077 0.957522 BFGS: 101 15:10:50 -53.795501 0.969219 BFGS: 102 15:10:50 -53.802016 0.980924 BFGS: 103 15:10:50 -53.808651 0.991690 BFGS: 104 15:10:50 -53.815431 1.001013 BFGS: 105 15:10:50 -53.821965 1.007903 BFGS: 106 15:10:50 -53.829099 1.012202 BFGS: 107 15:10:50 -53.836488 1.009287 BFGS: 108 15:10:50 -53.844168 0.997658 BFGS: 109 15:10:50 -53.852168 0.972640 BFGS: 110 15:10:50 -53.860503 0.928034 BFGS: 111 15:10:50 -53.869198 0.861477 BFGS: 112 15:10:50 -53.877954 0.726187 BFGS: 113 15:10:50 -53.886478 0.514584 BFGS: 114 15:10:50 -53.894158 0.225873 BFGS: 115 15:10:50 -53.900206 0.110219 BFGS: 116 15:10:50 -53.904244 0.414336 BFGS: 117 15:10:50 -53.906773 0.652519 BFGS: 118 15:10:50 -53.908647 0.825052 BFGS: 119 15:10:50 -53.910341 0.952133 BFGS: 120 15:10:50 -53.902417 1.057862 BFGS: 121 15:10:50 -53.903857 1.155706 BFGS: 122 15:10:50 -53.905357 1.206406 BFGS: 123 15:10:50 -53.906888 1.261147 BFGS: 124 15:10:50 -53.908481 1.292360 BFGS: 125 15:10:50 -53.910106 1.323826 BFGS: 126 15:10:51 -53.911774 1.342708 BFGS: 127 15:10:51 -53.913468 1.359320 BFGS: 128 15:10:51 -53.915189 1.368475 BFGS: 129 15:10:51 -53.916927 1.374721 BFGS: 130 15:10:51 -53.918681 1.375900 BFGS: 131 15:10:51 -53.920445 1.374215 BFGS: 132 15:10:51 -53.922214 1.368719 BFGS: 133 15:10:51 -53.923983 1.360607 BFGS: 134 15:10:51 -53.925750 1.349450 BFGS: 135 15:10:51 -53.927510 1.335975 BFGS: 136 15:10:51 -53.929258 1.319993 BFGS: 137 15:10:51 -53.930992 1.301999 BFGS: 138 15:10:51 -53.932693 1.281943 BFGS: 139 15:10:51 -53.934386 1.260427 BFGS: 140 15:10:51 -53.936054 1.236865 BFGS: 141 15:10:51 -53.937696 1.212047 BFGS: 142 15:10:51 -53.939307 1.185665 BFGS: 143 15:10:51 -53.940885 1.158290 BFGS: 144 15:10:51 -53.942428 1.129678 BFGS: 145 15:10:51 -53.943935 1.100337 BFGS: 146 15:10:51 -53.945403 1.070036 BFGS: 147 15:10:51 -53.946831 1.039267 BFGS: 148 15:10:51 -53.948219 1.007767 BFGS: 149 15:10:51 -53.949565 0.976055 BFGS: 150 15:10:51 -53.950868 0.943787 BFGS: 151 15:10:51 -53.952128 0.911570 BFGS: 152 15:10:51 -53.953344 0.878896 BFGS: 153 15:10:51 -53.954517 0.846575 BFGS: 154 15:10:51 -53.955645 0.813766 BFGS: 155 15:10:51 -53.956730 0.781731 BFGS: 156 15:10:51 -53.957770 0.748912 BFGS: 157 15:10:51 -53.958766 0.717633 BFGS: 158 15:10:51 -53.959719 0.684610 BFGS: 159 15:10:51 -53.960627 0.654942 BFGS: 160 15:10:51 -53.961492 0.620639 BFGS: 161 15:10:52 -53.962313 0.594877 BFGS: 162 15:10:52 -53.963092 0.555464 BFGS: 163 15:10:52 -53.963825 0.539829 BFGS: 164 15:10:52 -53.964518 0.488984 BFGS: 165 15:10:52 -53.965164 0.481457 BFGS: 166 15:10:52 -53.965770 0.435627 BFGS: 167 15:10:52 -53.966332 0.417784 BFGS: 168 15:10:52 -53.966853 0.382293 BFGS: 169 15:10:52 -53.967332 0.358825 BFGS: 170 15:10:52 -53.967770 0.327134 BFGS: 171 15:10:52 -53.968166 0.301882 BFGS: 172 15:10:52 -53.968521 0.271016 BFGS: 173 15:10:52 -53.968835 0.244994 BFGS: 174 15:10:52 -53.969107 0.212742 BFGS: 175 15:10:52 -53.969338 0.186108 BFGS: 176 15:10:52 -53.969527 0.147242 BFGS: 177 15:10:52 -53.969677 0.122267 BFGS: 178 15:10:52 -53.969781 0.049116 BFGS: 179 15:10:52 -53.969865 0.079682 BFGS: 180 15:10:52 -53.970031 0.002417 BFGS: 181 15:10:52 -53.970140 0.013967 BFGS: 182 15:10:52 -53.970221 0.018483 BFGS: 183 15:10:52 -53.970276 0.014878 BFGS: 184 15:10:52 -53.970302 0.006090 BFGS: 185 15:10:52 -53.970304 0.001046 BFGS: 186 15:10:52 -53.970305 0.000475 BFGS: 187 15:10:52 -53.970306 0.000965 BFGS: 188 15:10:52 -53.970306 0.000584 BFGS: 189 15:10:52 -53.970307 0.000164 BFGS: 190 15:10:52 -53.970307 0.000274 BFGS: 191 15:10:52 -53.970307 0.000433 BFGS: 192 15:10:52 -53.970307 0.000536 BFGS: 193 15:10:52 -53.970307 0.000630 BFGS: 194 15:10:52 -53.970308 0.000721 BFGS: 195 15:10:52 -53.970309 0.000832 BFGS: 196 15:10:52 -53.970311 0.000973 BFGS: 197 15:10:52 -53.970314 0.001098 BFGS: 198 15:10:52 -53.970317 0.001012 BFGS: 199 15:10:52 -53.970318 0.000574 BFGS: 200 15:10:52 -53.970317 0.000150 BFGS: 201 15:10:52 -53.970317 0.000019 BFGS: 202 15:10:53 -53.970317 0.000003 BFGS: 203 15:10:53 -53.970317 0.000001 BFGS: 204 15:10:53 -53.970317 0.000000 BFGS: 205 15:10:53 -53.970317 0.000000 BFGS: 206 15:10:53 -53.970317 0.000000 Minimization converged after 206 steps. Maximum force component: 1.0657780683909936e-09 eV/Angstrom Maximum stress component: 2.7875345004282682e-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 = [[0.81069776 0.36784171 0.00387093] [0.18930224 0.63215829 0.50387093] [0.13215829 0.31069776 0.25387093] [0.86784171 0.68930224 0.75387093] [0.68930224 0.86784171 0.24612907] [0.31069776 0.13215829 0.74612907] [0.36784171 0.81069776 0.99612907] [0.63215829 0.18930224 0.49612907] [0.18725566 0.05569474 0.27135283] [0.81274434 0.94430526 0.77135283] [0.44430526 0.68725566 0.52135283] [0.55569474 0.31274434 0.02135283] [0.31274434 0.55569474 0.97864717] [0.68725566 0.44430526 0.47864717] [0.05569474 0.18725566 0.72864717] [0.94430526 0.81274434 0.22864717]] cellpar = Cell([[3.6611450820259415, 4.60673428176503e-36, -7.937277873309751e-36], [-2.092180137394971e-36, 3.661145082025945, 9.574185329211237e-17], [-3.074507057217092e-35, 3.7512789445450404e-16, 16.097645626699343]]) forces = [[-1.85819536e-10 3.18312743e-10 -3.69296132e-11] [ 1.85819536e-10 -3.18312743e-10 -3.69296132e-11] [-3.18312743e-10 -1.85819536e-10 -3.69296132e-11] [ 3.18312743e-10 1.85819536e-10 -3.69296132e-11] [ 1.85819536e-10 3.18312743e-10 3.69296132e-11] [-1.85819536e-10 -3.18312743e-10 3.69296132e-11] [ 3.18312743e-10 -1.85819536e-10 3.69296132e-11] [-3.18312743e-10 1.85819536e-10 3.69296132e-11] [-9.36768775e-10 -1.06577807e-09 -5.72570319e-10] [ 9.36768775e-10 1.06577807e-09 -5.72570319e-10] [ 1.06577807e-09 -9.36768775e-10 -5.72570319e-10] [-1.06577807e-09 9.36768775e-10 -5.72570319e-10] [ 9.36768775e-10 -1.06577807e-09 5.72570319e-10] [-9.36768775e-10 1.06577807e-09 5.72570319e-10] [-1.06577807e-09 -9.36768775e-10 5.72570319e-10] [ 1.06577807e-09 9.36768775e-10 5.72570319e-10]] stress = [ 2.78753450e-11 2.78753450e-11 2.26708650e-12 2.81665854e-27 -3.04695555e-47 -3.68890005e-62] energy per atom = -3.3188235096996728 =============================================== 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