element(s): ['H', 'O'] AFLOW prototype label: A2B_aP36_1_24a_12a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2683', '0.48035267', '0.9918121', '90.0073', '90.0016', '89.9963', '0.053779792', '0.14236908', '0.087941897', '0.55435801', '0.10930152', '0.91228797', '0.59879635', '0.39200954', '0.04271239', '0.92512891', '0.26465335', '0.84309819', '0.78005029', '0.19543291', '0.72543246', '0.21981212', '0.55381958', '0.22573931', '0.074946076', '0.48396064', '0.34361897', '0.44565947', '0.64165224', '0.4116287', '0.40099259', '0.35918711', '0.54204555', '0.85012776', '0.73262617', '0.08108566', '0.72781052', '0.81542126', '0.2205671', '0.22848146', '0.43523769', '0.77976089', '0.90131231', '0.88914274', '0.4582326', '0.35085497', '0.51854994', '0.91909136', '0.098439389', '0.85936728', '0.95778114', '0.72031585', '0.69594988', '0.7735814', '0.57508909', '0.76619829', '0.65629544', '0.64892026', '0.23213451', '0.41898149', '0.77176492', '0.31485221', '0.28008761', '0.42493568', '0.98513942', '0.15658083', '0.27963161', '0.054112211', '0.27391705', '0.14960492', '0.016850772', '0.58116413', '0.27243202', '0.93475836', '0.72020306', '0.94601905', '0.60603637', '0.58830306', '0.50842284', '0.25036264', '0.001444375', '0.86070926', '0.37280138', '0.75451575', '0.13944476', '0.37627521', '0.25476269', '0.49143721', '0.50072833', '0.500814', '0.75575535', '0.63502666', '0.13993499', '0.25640824', '0.61583091', '0.86022023', '0.9917667', '0.74746044', '0.49920156', '0.24426397', '0.11480498', '0.63966207', '0.36022692', '0.87665422', '0.24485441', '0.74369314', '0.13451893', '0.36045335', '0.63992681', '0.8737381', '0.74480851', '0.0079813658', '0.0012351561', '0.99878983'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.0879419 0.94622021 0.85763092] [0.91228797 0.44564199 0.89069848] [0.04271239 0.40120365 0.60799046] [0.84309819 0.07487109 0.73534665] [0.72543246 0.21994971 0.80456709] [0.22573931 0.78018788 0.44618042] [0.34361897 0.92505392 0.51603936] [0.4116287 0.55434053 0.35834776] [0.54204555 0.59900741 0.64081289] [0.08108566 0.14987224 0.26737383] [0.2205671 0.27218948 0.18457874] [0.77976089 0.77151854 0.56476231] [0.4582326 0.09868769 0.11085726] [0.91909136 0.64914503 0.48145006] [0.95778114 0.90156061 0.14063272] [0.7735814 0.27968415 0.30405012] [0.65629544 0.42491091 0.23380171] [0.41898149 0.35107974 0.76786549] [0.28008761 0.22823508 0.68514779] [0.15658083 0.57506432 0.01486058] [0.27391705 0.72036839 0.94588779] [0.58116413 0.85039508 0.98314923] [0.72020306 0.72756798 0.06524164] [0.58830306 0.05398095 0.39396363] [0.00144437 0.49157716 0.74963736] [0.75451575 0.13929074 0.62719862] [0.25476269 0.86055524 0.62372479] [0.500814 0.50856279 0.49927167] [0.13993499 0.24424465 0.36497334] [0.86022023 0.74359176 0.38416909] [0.49920156 0.0082333 0.25253956] [0.63966207 0.75573603 0.88519502] [0.24485441 0.63977308 0.12334578] [0.36045335 0.25630686 0.86548107] [0.74480851 0.36007319 0.1262619 ] [0.99878983 0.99201863 0.99876484]] spacegroup = 1 cell = [[8.2006, 0, 0], [0.0002308944936374, 8.2682999967761, 0], [0.00050603046451165, 0.00025646706392097, 3.9716999594831]] ========================================= Step Time Energy fmax BFGS: 0 23:12:06 -135.235698 0.649998 BFGS: 1 23:12:06 -135.300937 0.290255 BFGS: 2 23:12:06 -135.338557 0.205100 BFGS: 3 23:12:06 -135.346097 0.126134 BFGS: 4 23:12:06 -135.351873 0.114425 BFGS: 5 23:12:06 -135.358670 0.147288 BFGS: 6 23:12:06 -135.368712 0.176697 BFGS: 7 23:12:06 -135.376910 0.143868 BFGS: 8 23:12:07 -135.382018 0.087876 BFGS: 9 23:12:07 -135.385635 0.103642 BFGS: 10 23:12:07 -135.392068 0.144962 BFGS: 11 23:12:07 -135.403827 0.227137 BFGS: 12 23:12:07 -135.418294 0.252889 BFGS: 13 23:12:07 -135.429777 0.177202 BFGS: 14 23:12:07 -135.436515 0.130702 BFGS: 15 23:12:07 -135.442319 0.140193 BFGS: 16 23:12:07 -135.447054 0.158736 BFGS: 17 23:12:07 -135.454226 0.139740 BFGS: 18 23:12:07 -135.460187 0.118480 BFGS: 19 23:12:07 -135.465070 0.086147 BFGS: 20 23:12:07 -135.469163 0.104223 BFGS: 21 23:12:08 -135.473820 0.116912 BFGS: 22 23:12:08 -135.479162 0.113686 BFGS: 23 23:12:08 -135.485375 0.139914 BFGS: 24 23:12:08 -135.492494 0.129884 BFGS: 25 23:12:08 -135.499574 0.131771 BFGS: 26 23:12:08 -135.504727 0.124488 BFGS: 27 23:12:08 -135.508081 0.106507 BFGS: 28 23:12:08 -135.511589 0.094306 BFGS: 29 23:12:08 -135.516067 0.104684 BFGS: 30 23:12:09 -135.519960 0.078746 BFGS: 31 23:12:09 -135.521986 0.062014 BFGS: 32 23:12:09 -135.523141 0.058755 BFGS: 33 23:12:09 -135.524759 0.078656 BFGS: 34 23:12:09 -135.527830 0.110073 BFGS: 35 23:12:09 -135.533058 0.138021 BFGS: 36 23:12:09 -135.537935 0.155297 BFGS: 37 23:12:09 -135.542470 0.149190 BFGS: 38 23:12:09 -135.546346 0.130620 BFGS: 39 23:12:09 -135.549435 0.104203 BFGS: 40 23:12:09 -135.551820 0.067390 BFGS: 41 23:12:09 -135.553090 0.051973 BFGS: 42 23:12:09 -135.554138 0.036909 BFGS: 43 23:12:09 -135.554606 0.038228 BFGS: 44 23:12:09 -135.555274 0.055242 BFGS: 45 23:12:09 -135.556364 0.070237 BFGS: 46 23:12:10 -135.557996 0.074400 BFGS: 47 23:12:10 -135.559612 0.067131 BFGS: 48 23:12:10 -135.560690 0.057305 BFGS: 49 23:12:10 -135.561363 0.052097 BFGS: 50 23:12:10 -135.562123 0.047333 BFGS: 51 23:12:10 -135.562963 0.046199 BFGS: 52 23:12:10 -135.563515 0.032468 BFGS: 53 23:12:10 -135.563771 0.024824 BFGS: 54 23:12:10 -135.563957 0.024696 BFGS: 55 23:12:10 -135.564211 0.026908 BFGS: 56 23:12:10 -135.564601 0.038783 BFGS: 57 23:12:10 -135.565126 0.048614 BFGS: 58 23:12:10 -135.565724 0.061987 BFGS: 59 23:12:11 -135.566312 0.063512 BFGS: 60 23:12:11 -135.566864 0.049660 BFGS: 61 23:12:11 -135.567379 0.044820 BFGS: 62 23:12:11 -135.567802 0.038153 BFGS: 63 23:12:11 -135.568117 0.027184 BFGS: 64 23:12:11 -135.568363 0.029632 BFGS: 65 23:12:11 -135.568584 0.024889 BFGS: 66 23:12:11 -135.568829 0.034527 BFGS: 67 23:12:11 -135.569111 0.033763 BFGS: 68 23:12:11 -135.569359 0.023097 BFGS: 69 23:12:11 -135.569511 0.017636 BFGS: 70 23:12:11 -135.569612 0.021842 BFGS: 71 23:12:12 -135.569735 0.024111 BFGS: 72 23:12:12 -135.569939 0.029848 BFGS: 73 23:12:12 -135.570210 0.030292 BFGS: 74 23:12:12 -135.570425 0.021519 BFGS: 75 23:12:13 -135.570511 0.009124 BFGS: 76 23:12:13 -135.570538 0.008356 BFGS: 77 23:12:13 -135.570561 0.007758 BFGS: 78 23:12:14 -135.570597 0.008992 BFGS: 79 23:12:14 -135.570638 0.011913 BFGS: 80 23:12:15 -135.570676 0.011698 BFGS: 81 23:12:15 -135.570706 0.011421 BFGS: 82 23:12:15 -135.570731 0.011201 BFGS: 83 23:12:15 -135.570753 0.008032 BFGS: 84 23:12:15 -135.570770 0.007882 BFGS: 85 23:12:16 -135.570785 0.007093 BFGS: 86 23:12:16 -135.570798 0.005800 BFGS: 87 23:12:16 -135.570812 0.006518 BFGS: 88 23:12:16 -135.570826 0.007894 BFGS: 89 23:12:17 -135.570844 0.010706 BFGS: 90 23:12:17 -135.570870 0.011308 BFGS: 91 23:12:17 -135.570905 0.009791 BFGS: 92 23:12:17 -135.570942 0.010224 BFGS: 93 23:12:17 -135.570971 0.010049 BFGS: 94 23:12:17 -135.570994 0.008294 BFGS: 95 23:12:17 -135.571018 0.008074 BFGS: 96 23:12:18 -135.571045 0.008254 BFGS: 97 23:12:18 -135.571068 0.007894 BFGS: 98 23:12:18 -135.571085 0.010218 BFGS: 99 23:12:18 -135.571102 0.010894 BFGS: 100 23:12:19 -135.571125 0.009752 BFGS: 101 23:12:19 -135.571155 0.009556 BFGS: 102 23:12:19 -135.571185 0.009454 BFGS: 103 23:12:19 -135.571208 0.008496 BFGS: 104 23:12:19 -135.571226 0.007751 BFGS: 105 23:12:19 -135.571246 0.008053 BFGS: 106 23:12:19 -135.571271 0.011279 BFGS: 107 23:12:19 -135.571300 0.012546 BFGS: 108 23:12:20 -135.571326 0.009379 BFGS: 109 23:12:20 -135.571344 0.009011 BFGS: 110 23:12:20 -135.571360 0.007888 BFGS: 111 23:12:20 -135.571380 0.009303 BFGS: 112 23:12:20 -135.571411 0.011807 BFGS: 113 23:12:20 -135.571456 0.012340 BFGS: 114 23:12:20 -135.571498 0.010504 BFGS: 115 23:12:20 -135.571523 0.010186 BFGS: 116 23:12:21 -135.571538 0.008943 BFGS: 117 23:12:21 -135.571555 0.007295 BFGS: 118 23:12:21 -135.571583 0.008747 BFGS: 119 23:12:21 -135.571617 0.008850 BFGS: 120 23:12:21 -135.571644 0.008644 BFGS: 121 23:12:21 -135.571662 0.009685 BFGS: 122 23:12:21 -135.571682 0.009576 BFGS: 123 23:12:21 -135.571719 0.010811 BFGS: 124 23:12:22 -135.571787 0.014034 BFGS: 125 23:12:22 -135.571886 0.018749 BFGS: 126 23:12:22 -135.571973 0.019933 BFGS: 127 23:12:22 -135.572016 0.015709 BFGS: 128 23:12:22 -135.572036 0.011098 BFGS: 129 23:12:23 -135.572055 0.006545 BFGS: 130 23:12:23 -135.572074 0.007222 BFGS: 131 23:12:23 -135.572088 0.006523 BFGS: 132 23:12:24 -135.572099 0.007079 BFGS: 133 23:12:24 -135.572111 0.007634 BFGS: 134 23:12:24 -135.572133 0.009537 BFGS: 135 23:12:24 -135.572168 0.012979 BFGS: 136 23:12:25 -135.572214 0.016342 BFGS: 137 23:12:25 -135.572260 0.017699 BFGS: 138 23:12:25 -135.572302 0.017454 BFGS: 139 23:12:25 -135.572340 0.013926 BFGS: 140 23:12:25 -135.572375 0.009744 BFGS: 141 23:12:25 -135.572401 0.011001 BFGS: 142 23:12:26 -135.572420 0.007627 BFGS: 143 23:12:26 -135.572439 0.008334 BFGS: 144 23:12:27 -135.572463 0.009745 BFGS: 145 23:12:27 -135.572495 0.016269 BFGS: 146 23:12:28 -135.572535 0.019864 BFGS: 147 23:12:28 -135.572579 0.016950 BFGS: 148 23:12:28 -135.572615 0.008402 BFGS: 149 23:12:28 -135.572635 0.005437 BFGS: 150 23:12:28 -135.572643 0.004785 BFGS: 151 23:12:28 -135.572648 0.004155 BFGS: 152 23:12:29 -135.572655 0.003951 BFGS: 153 23:12:29 -135.572663 0.004523 BFGS: 154 23:12:30 -135.572670 0.003460 BFGS: 155 23:12:30 -135.572673 0.004072 BFGS: 156 23:12:30 -135.572675 0.003674 BFGS: 157 23:12:30 -135.572677 0.002676 BFGS: 158 23:12:31 -135.572680 0.002740 BFGS: 159 23:12:31 -135.572682 0.002315 BFGS: 160 23:12:31 -135.572684 0.001366 BFGS: 161 23:12:31 -135.572684 0.001235 BFGS: 162 23:12:31 -135.572684 0.000967 BFGS: 163 23:12:32 -135.572684 0.001264 BFGS: 164 23:12:32 -135.572685 0.001592 BFGS: 165 23:12:32 -135.572686 0.001438 BFGS: 166 23:12:33 -135.572686 0.000883 BFGS: 167 23:12:33 -135.572687 0.000891 BFGS: 168 23:12:33 -135.572687 0.000878 BFGS: 169 23:12:33 -135.572687 0.001212 BFGS: 170 23:12:34 -135.572688 0.001486 BFGS: 171 23:12:34 -135.572689 0.001555 BFGS: 172 23:12:34 -135.572690 0.001363 BFGS: 173 23:12:35 -135.572690 0.001147 BFGS: 174 23:12:35 -135.572691 0.001022 BFGS: 175 23:12:35 -135.572691 0.001495 BFGS: 176 23:12:35 -135.572692 0.002046 BFGS: 177 23:12:36 -135.572694 0.002333 BFGS: 178 23:12:36 -135.572696 0.001867 BFGS: 179 23:12:36 -135.572697 0.000917 BFGS: 180 23:12:37 -135.572697 0.000819 BFGS: 181 23:12:37 -135.572697 0.000837 BFGS: 182 23:12:37 -135.572697 0.000936 BFGS: 183 23:12:38 -135.572698 0.001057 BFGS: 184 23:12:38 -135.572699 0.001045 BFGS: 185 23:12:38 -135.572700 0.001419 BFGS: 186 23:12:38 -135.572700 0.001595 BFGS: 187 23:12:39 -135.572701 0.001521 BFGS: 188 23:12:39 -135.572701 0.001210 BFGS: 189 23:12:39 -135.572702 0.001062 BFGS: 190 23:12:40 -135.572703 0.000797 BFGS: 191 23:12:40 -135.572703 0.000490 BFGS: 192 23:12:40 -135.572703 0.000431 BFGS: 193 23:12:41 -135.572703 0.000429 BFGS: 194 23:12:41 -135.572703 0.000547 BFGS: 195 23:12:41 -135.572703 0.000953 BFGS: 196 23:12:42 -135.572704 0.001285 BFGS: 197 23:12:42 -135.572704 0.001280 BFGS: 198 23:12:42 -135.572704 0.000835 BFGS: 199 23:12:43 -135.572704 0.000587 BFGS: 200 23:12:43 -135.572704 0.000596 BFGS: 201 23:12:43 -135.572704 0.000521 BFGS: 202 23:12:44 -135.572704 0.000800 BFGS: 203 23:12:44 -135.572705 0.001069 BFGS: 204 23:12:44 -135.572705 0.001159 BFGS: 205 23:12:44 -135.572705 0.001344 BFGS: 206 23:12:44 -135.572706 0.001334 BFGS: 207 23:12:44 -135.572706 0.001368 BFGS: 208 23:12:44 -135.572706 0.001399 BFGS: 209 23:12:45 -135.572706 0.001393 BFGS: 210 23:12:45 -135.572707 0.001723 BFGS: 211 23:12:45 -135.572707 0.001805 BFGS: 212 23:12:46 -135.572708 0.001180 BFGS: 213 23:12:46 -135.572708 0.000626 BFGS: 214 23:12:46 -135.572708 0.000753 BFGS: 215 23:12:46 -135.572708 0.000865 BFGS: 216 23:12:47 -135.572709 0.001003 BFGS: 217 23:12:47 -135.572709 0.000998 BFGS: 218 23:12:47 -135.572710 0.000970 BFGS: 219 23:12:47 -135.572710 0.000666 BFGS: 220 23:12:48 -135.572710 0.000515 BFGS: 221 23:12:48 -135.572710 0.000540 BFGS: 222 23:12:48 -135.572710 0.000698 BFGS: 223 23:12:49 -135.572710 0.001004 BFGS: 224 23:12:49 -135.572711 0.001278 BFGS: 225 23:12:49 -135.572711 0.001229 BFGS: 226 23:12:49 -135.572712 0.000739 BFGS: 227 23:12:49 -135.572712 0.000437 BFGS: 228 23:12:49 -135.572712 0.000424 BFGS: 229 23:12:49 -135.572712 0.000404 BFGS: 230 23:12:50 -135.572713 0.000407 BFGS: 231 23:12:50 -135.572713 0.000561 BFGS: 232 23:12:50 -135.572713 0.000653 BFGS: 233 23:12:50 -135.572714 0.000589 BFGS: 234 23:12:50 -135.572714 0.000474 BFGS: 235 23:12:50 -135.572714 0.000436 BFGS: 236 23:12:51 -135.572714 0.000434 BFGS: 237 23:12:51 -135.572714 0.000433 BFGS: 238 23:12:52 -135.572714 0.000752 BFGS: 239 23:12:52 -135.572715 0.001225 BFGS: 240 23:12:52 -135.572715 0.001467 BFGS: 241 23:12:52 -135.572716 0.001097 BFGS: 242 23:12:52 -135.572716 0.000539 BFGS: 243 23:12:52 -135.572716 0.000276 BFGS: 244 23:12:52 -135.572716 0.000376 BFGS: 245 23:12:52 -135.572716 0.000696 BFGS: 246 23:12:52 -135.572716 0.001027 BFGS: 247 23:12:52 -135.572717 0.001225 BFGS: 248 23:12:53 -135.572717 0.001018 BFGS: 249 23:12:53 -135.572717 0.000467 BFGS: 250 23:12:53 -135.572717 0.000403 BFGS: 251 23:12:53 -135.572717 0.000406 BFGS: 252 23:12:53 -135.572718 0.000466 BFGS: 253 23:12:53 -135.572718 0.000654 BFGS: 254 23:12:53 -135.572718 0.000774 BFGS: 255 23:12:53 -135.572718 0.000660 BFGS: 256 23:12:54 -135.572719 0.000333 BFGS: 257 23:12:54 -135.572719 0.000219 BFGS: 258 23:12:54 -135.572719 0.000208 BFGS: 259 23:12:55 -135.572719 0.000199 BFGS: 260 23:12:55 -135.572719 0.000176 BFGS: 261 23:12:55 -135.572719 0.000173 BFGS: 262 23:12:56 -135.572719 0.000185 BFGS: 263 23:12:56 -135.572719 0.000168 BFGS: 264 23:12:56 -135.572719 0.000151 BFGS: 265 23:12:57 -135.572719 0.000133 BFGS: 266 23:12:57 -135.572719 0.000116 BFGS: 267 23:12:57 -135.572719 0.000113 BFGS: 268 23:12:58 -135.572719 0.000129 BFGS: 269 23:12:58 -135.572719 0.000150 BFGS: 270 23:12:58 -135.572719 0.000125 BFGS: 271 23:12:58 -135.572719 0.000090 BFGS: 272 23:12:59 -135.572719 0.000084 BFGS: 273 23:12:59 -135.572719 0.000076 BFGS: 274 23:12:59 -135.572719 0.000101 BFGS: 275 23:13:00 -135.572720 0.000155 BFGS: 276 23:13:00 -135.572720 0.000174 BFGS: 277 23:13:00 -135.572720 0.000124 BFGS: 278 23:13:01 -135.572720 0.000049 BFGS: 279 23:13:01 -135.572720 0.000021 BFGS: 280 23:13:01 -135.572720 0.000021 BFGS: 281 23:13:02 -135.572720 0.000024 BFGS: 282 23:13:02 -135.572720 0.000027 BFGS: 283 23:13:05 -135.572720 0.000029 BFGS: 284 23:13:07 -135.572720 0.000025 BFGS: 285 23:13:08 -135.572720 0.000015 BFGS: 286 23:13:09 -135.572720 0.000010 BFGS: 287 23:13:10 -135.572720 0.000010 BFGS: 288 23:13:10 -135.572720 0.000009 BFGS: 289 23:13:10 -135.572720 0.000010 BFGS: 290 23:13:12 -135.572720 0.000010 BFGS: 291 23:13:13 -135.572720 0.000012 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9898 01:49:55 -135.572720 0.000003 BFGS: 9899 01:49:55 -135.572720 0.000003 BFGS: 9900 01:49:56 -135.572720 0.000003 BFGS: 9901 01:49:56 -135.572720 0.000003 BFGS: 9902 01:49:57 -135.572720 0.000003 BFGS: 9903 01:49:57 -135.572720 0.000003 BFGS: 9904 01:49:58 -135.572720 0.000003 BFGS: 9905 01:49:59 -135.572720 0.000003 BFGS: 9906 01:50:01 -135.572720 0.000003 BFGS: 9907 01:50:02 -135.572720 0.000003 BFGS: 9908 01:50:05 -135.572720 0.000003 BFGS: 9909 01:50:06 -135.572720 0.000003 BFGS: 9910 01:50:10 -135.572720 0.000003 BFGS: 9911 01:50:10 -135.572720 0.000003 BFGS: 9912 01:50:11 -135.572720 0.000003 BFGS: 9913 01:50:12 -135.572720 0.000003 BFGS: 9914 01:50:12 -135.572720 0.000003 BFGS: 9915 01:50:12 -135.572720 0.000003 BFGS: 9916 01:50:13 -135.572720 0.000003 BFGS: 9917 01:50:13 -135.572720 0.000003 BFGS: 9918 01:50:14 -135.572720 0.000003 BFGS: 9919 01:50:14 -135.572720 0.000003 BFGS: 9920 01:50:14 -135.572720 0.000003 BFGS: 9921 01:50:14 -135.572720 0.000003 BFGS: 9922 01:50:14 -135.572720 0.000003 BFGS: 9923 01:50:14 -135.572720 0.000003 BFGS: 9924 01:50:14 -135.572720 0.000003 BFGS: 9925 01:50:14 -135.572720 0.000003 BFGS: 9926 01:50:15 -135.572720 0.000003 BFGS: 9927 01:50:16 -135.572720 0.000003 BFGS: 9928 01:50:17 -135.572720 0.000003 BFGS: 9929 01:50:17 -135.572720 0.000003 BFGS: 9930 01:50:21 -135.572720 0.000003 BFGS: 9931 01:50:25 -135.572720 0.000003 BFGS: 9932 01:50:28 -135.572720 0.000003 BFGS: 9933 01:50:30 -135.572720 0.000003 BFGS: 9934 01:50:31 -135.572720 0.000003 BFGS: 9935 01:50:31 -135.572720 0.000003 BFGS: 9936 01:50:31 -135.572720 0.000003 BFGS: 9937 01:50:32 -135.572720 0.000003 BFGS: 9938 01:50:34 -135.572720 0.000003 BFGS: 9939 01:50:34 -135.572720 0.000003 BFGS: 9940 01:50:35 -135.572720 0.000003 BFGS: 9941 01:50:35 -135.572720 0.000003 BFGS: 9942 01:50:36 -135.572720 0.000003 BFGS: 9943 01:50:37 -135.572720 0.000003 BFGS: 9944 01:50:37 -135.572720 0.000003 BFGS: 9945 01:50:38 -135.572720 0.000003 BFGS: 9946 01:50:39 -135.572720 0.000003 BFGS: 9947 01:50:39 -135.572720 0.000003 BFGS: 9948 01:50:40 -135.572720 0.000003 BFGS: 9949 01:50:40 -135.572720 0.000003 BFGS: 9950 01:50:40 -135.572720 0.000003 BFGS: 9951 01:50:40 -135.572720 0.000003 BFGS: 9952 01:50:41 -135.572720 0.000003 BFGS: 9953 01:50:43 -135.572720 0.000003 BFGS: 9954 01:50:45 -135.572720 0.000003 BFGS: 9955 01:50:45 -135.572720 0.000003 BFGS: 9956 01:50:46 -135.572720 0.000003 BFGS: 9957 01:50:47 -135.572720 0.000003 BFGS: 9958 01:50:47 -135.572720 0.000003 BFGS: 9959 01:50:48 -135.572720 0.000003 BFGS: 9960 01:50:49 -135.572720 0.000003 BFGS: 9961 01:50:49 -135.572720 0.000003 BFGS: 9962 01:50:50 -135.572720 0.000003 BFGS: 9963 01:50:51 -135.572720 0.000003 BFGS: 9964 01:50:51 -135.572720 0.000003 BFGS: 9965 01:50:51 -135.572720 0.000003 BFGS: 9966 01:50:53 -135.572720 0.000003 BFGS: 9967 01:50:54 -135.572720 0.000003 BFGS: 9968 01:50:55 -135.572720 0.000003 BFGS: 9969 01:50:56 -135.572720 0.000003 BFGS: 9970 01:50:57 -135.572720 0.000003 BFGS: 9971 01:50:57 -135.572720 0.000003 BFGS: 9972 01:50:58 -135.572720 0.000003 BFGS: 9973 01:50:58 -135.572720 0.000003 BFGS: 9974 01:50:59 -135.572720 0.000003 BFGS: 9975 01:51:00 -135.572720 0.000003 BFGS: 9976 01:51:00 -135.572720 0.000003 BFGS: 9977 01:51:00 -135.572720 0.000003 BFGS: 9978 01:51:01 -135.572720 0.000003 BFGS: 9979 01:51:01 -135.572720 0.000003 BFGS: 9980 01:51:02 -135.572720 0.000003 BFGS: 9981 01:51:02 -135.572720 0.000003 BFGS: 9982 01:51:03 -135.572720 0.000003 BFGS: 9983 01:51:03 -135.572720 0.000003 BFGS: 9984 01:51:04 -135.572720 0.000003 BFGS: 9985 01:51:08 -135.572720 0.000003 BFGS: 9986 01:51:11 -135.572720 0.000003 BFGS: 9987 01:51:13 -135.572720 0.000003 BFGS: 9988 01:51:15 -135.572720 0.000003 BFGS: 9989 01:51:16 -135.572720 0.000003 BFGS: 9990 01:51:18 -135.572720 0.000003 BFGS: 9991 01:51:19 -135.572720 0.000003 BFGS: 9992 01:51:20 -135.572720 0.000003 BFGS: 9993 01:51:20 -135.572720 0.000003 BFGS: 9994 01:51:21 -135.572720 0.000003 BFGS: 9995 01:51:21 -135.572720 0.000003 BFGS: 9996 01:51:22 -135.572720 0.000003 BFGS: 9997 01:51:23 -135.572720 0.000003 BFGS: 9998 01:51:24 -135.572720 0.000003 BFGS: 9999 01:51:24 -135.572720 0.000003 BFGS: 10000 01:51:24 -135.572720 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.5747177142508744e-06 eV/Angstrom Maximum stress component: 1.8352964642110544e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.07394391 0.95064939 0.85891068] [0.92603333 0.45064998 0.89118895] [0.04459605 0.42156894 0.61564813] [0.84212384 0.09113929 0.74723268] [0.72623774 0.22755269 0.85203029] [0.22623787 0.77248623 0.39807082] [0.34212431 0.90890018 0.50286796] [0.42603375 0.54938888 0.3589103 ] [0.54459614 0.57846988 0.63445199] [0.09164964 0.15818926 0.25363279] [0.22728241 0.27459801 0.15113142] [0.7726957 0.77459779 0.59896932] [0.455382 0.07846996 0.11564732] [0.90832758 0.65818927 0.49646587] [0.95538098 0.92156859 0.13445124] [0.77374037 0.27248741 0.35203036] [0.65785375 0.4089003 0.24723361] [0.4083275 0.34184902 0.7536334 ] [0.27269491 0.22544016 0.65113116] [0.15785396 0.59113868 0.00286687] [0.27374068 0.72755241 0.89807062] [0.59165024 0.84184954 0.99646727] [0.72728196 0.72544067 0.09896912] [0.57394466 0.04939001 0.3911884 ] [0.00184071 0.50448747 0.75295226] [0.74657065 0.14680921 0.67476268] [0.24657078 0.85323009 0.57533794] [0.50184069 0.4955514 0.49714705] [0.14657463 0.25354374 0.32760541] [0.85340301 0.75354361 0.42249456] [0.49813735 0.99555197 0.25295201] [0.64657465 0.74649511 0.92249475] [0.25340769 0.64680865 0.07533704] [0.35340267 0.24649453 0.82760528] [0.75340736 0.35323076 0.1747635 ] [0.99813656 0.00448693 0.99714691]] cellpar = Cell([[8.539865729319807, -0.00013516035634147196, -0.0005531337655325795], [0.00010416506826737342, 8.537596302639086, -0.0002896205797496563], [0.0002634504821416368, 0.0001281114437883469, 4.054184594942962]]) forces = [[ 1.37164532e-06 -5.17593263e-07 -6.77675789e-07] [ 1.18537876e-06 -1.25553336e-06 6.19231153e-08] [-6.66255227e-07 -1.11693327e-07 -1.10219203e-06] [-1.25165049e-06 1.13243314e-06 -8.25191891e-07] [ 1.69679642e-06 -2.89501791e-07 -1.37736094e-06] [ 6.93777269e-08 -1.01963981e-06 -6.57189579e-09] [-9.94387124e-07 1.02198815e-06 -5.37016046e-07] [-1.47650229e-06 5.92043142e-07 -2.60468951e-07] [ 1.19133802e-07 9.83992327e-07 1.08983001e-07] [-8.81879729e-07 -3.87959202e-07 -4.40056506e-07] [-9.36515795e-07 -7.36568501e-08 -1.15765849e-07] [ 7.05032355e-07 1.39114645e-06 -3.92957700e-07] [-1.22619343e-06 5.78447687e-07 4.50938688e-07] [-8.41225484e-07 1.01102251e-06 1.29624923e-06] [ 1.56305965e-06 -4.89772921e-07 1.55639504e-06] [-4.83538416e-07 -5.58105549e-07 -8.06489164e-07] [ 5.59494717e-07 -3.12772302e-07 -1.03754242e-06] [ 9.42288028e-07 6.70462270e-07 6.76574333e-07] [ 1.39888919e-06 1.11507743e-07 5.74789912e-07] [ 1.36764973e-06 1.20195654e-06 -1.91236442e-07] [-6.54954547e-07 8.20660592e-07 -8.30902233e-07] [-3.10235368e-07 5.06171738e-07 1.29458457e-07] [-6.37763053e-07 -3.04741815e-07 -1.39067577e-07] [ 2.01591926e-08 -1.07746557e-06 -2.85541155e-07] [ 2.14696672e-06 4.42935247e-07 4.21192375e-07] [ 4.21446191e-07 -1.54549910e-06 1.05859423e-06] [ 2.16951211e-07 -6.48982969e-07 2.49702194e-07] [-2.07588574e-06 -1.05142936e-06 -4.59691591e-07] [ 1.98130387e-06 -4.98036620e-07 8.69617791e-07] [-5.52739200e-07 -5.06970642e-07 -3.86816380e-07] [-2.20438007e-06 -5.91777039e-07 1.05407952e-07] [ 1.80771721e-06 -5.95675977e-07 8.52116337e-07] [-2.57471771e-06 -4.31559941e-07 1.41871270e-07] [-1.48223718e-06 6.08454148e-08 -5.00205244e-08] [-3.73765639e-07 4.28409523e-07 1.58705370e-06] [ 2.05153639e-06 1.31434492e-06 -2.18302532e-07]] stress = [ 2.49618069e-08 -3.03390986e-09 2.15299542e-08 -8.29776340e-08 -5.09435965e-09 -1.83529646e-07] energy per atom = -3.729694685299548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_oP36_19_6a_3a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.