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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 21:40:58 -138.878016 2.018519 BFGS: 1 21:40:58 -139.431294 0.931240 BFGS: 2 21:40:59 -139.613146 0.434910 BFGS: 3 21:40:59 -139.659054 0.289996 BFGS: 4 21:41:00 -139.693253 0.211597 BFGS: 5 21:41:00 -139.702542 0.164198 BFGS: 6 21:41:01 -139.715045 0.170594 BFGS: 7 21:41:01 -139.733420 0.248475 BFGS: 8 21:41:02 -139.774928 0.292392 BFGS: 9 21:41:02 -139.811912 0.319169 BFGS: 10 21:41:03 -139.842134 0.306413 BFGS: 11 21:41:04 -139.868845 0.232410 BFGS: 12 21:41:04 -139.896654 0.248873 BFGS: 13 21:41:05 -139.925137 0.242926 BFGS: 14 21:41:05 -139.943806 0.248469 BFGS: 15 21:41:06 -139.968156 0.245631 BFGS: 16 21:41:07 -139.988204 0.263209 BFGS: 17 21:41:07 -140.009637 0.279185 BFGS: 18 21:41:08 -140.033373 0.320536 BFGS: 19 21:41:08 -140.064691 0.318688 BFGS: 20 21:41:09 -140.095648 0.300873 BFGS: 21 21:41:10 -140.124007 0.339902 BFGS: 22 21:41:10 -140.163514 0.374185 BFGS: 23 21:41:11 -140.197027 0.399503 BFGS: 24 21:41:11 -140.229666 0.417119 BFGS: 25 21:41:12 -140.259651 0.430760 BFGS: 26 21:41:12 -140.288580 0.436131 BFGS: 27 21:41:13 -140.317813 0.437583 BFGS: 28 21:41:13 -140.350996 0.431929 BFGS: 29 21:41:14 -140.393074 0.430273 BFGS: 30 21:41:15 -140.442270 0.423398 BFGS: 31 21:41:15 -140.475179 0.419897 BFGS: 32 21:41:16 -140.514425 0.411612 BFGS: 33 21:41:16 -140.546247 0.404888 BFGS: 34 21:41:17 -140.598036 0.400976 BFGS: 35 21:41:17 -140.632475 0.388322 BFGS: 36 21:41:18 -140.668188 0.378001 BFGS: 37 21:41:19 -140.700929 0.367240 BFGS: 38 21:41:19 -140.732896 0.357098 BFGS: 39 21:41:20 -140.762309 0.344360 BFGS: 40 21:41:20 -140.796087 0.341916 BFGS: 41 21:41:21 -140.824774 0.341302 BFGS: 42 21:41:21 -140.854981 0.337521 BFGS: 43 21:41:22 -140.887367 0.334065 BFGS: 44 21:41:23 -140.920343 0.332392 BFGS: 45 21:41:23 -140.954483 0.325979 BFGS: 46 21:41:24 -140.982750 0.319413 BFGS: 47 21:41:25 -141.016323 0.311342 BFGS: 48 21:41:25 -141.045598 0.306370 BFGS: 49 21:41:26 -141.073086 0.297422 BFGS: 50 21:41:27 -141.100686 0.289534 BFGS: 51 21:41:28 -141.136604 0.282895 BFGS: 52 21:41:29 -141.171578 0.282685 BFGS: 53 21:41:30 -141.197789 0.280227 BFGS: 54 21:41:30 -141.225631 0.278886 BFGS: 55 21:41:31 -141.258419 0.275827 BFGS: 56 21:41:32 -141.286927 0.274640 BFGS: 57 21:41:33 -141.311829 0.276254 BFGS: 58 21:41:34 -141.342856 0.275279 BFGS: 59 21:41:34 -141.380018 0.282510 BFGS: 60 21:41:35 -141.408523 0.281576 BFGS: 61 21:41:36 -141.440096 0.285185 BFGS: 62 21:41:37 -141.473721 0.285822 BFGS: 63 21:41:37 -141.500517 0.287160 BFGS: 64 21:41:38 -141.525031 0.287423 BFGS: 65 21:41:39 -141.556152 0.286082 BFGS: 66 21:41:40 -141.585323 0.287589 BFGS: 67 21:41:41 -141.606561 0.290225 BFGS: 68 21:41:41 -141.633824 0.292081 BFGS: 69 21:41:42 -141.660443 0.293223 BFGS: 70 21:41:43 -141.682384 0.294179 BFGS: 71 21:41:44 -141.711619 0.294405 BFGS: 72 21:41:45 -141.741053 0.296139 BFGS: 73 21:41:46 -141.766310 0.294476 BFGS: 74 21:41:47 -141.789685 0.293142 BFGS: 75 21:41:48 -141.813877 0.291915 BFGS: 76 21:41:49 -141.844404 0.289232 BFGS: 77 21:41:50 -141.870743 0.284333 BFGS: 78 21:41:51 -141.893531 0.282284 BFGS: 79 21:41:52 -141.921344 0.275602 BFGS: 80 21:41:53 -141.940990 0.270595 BFGS: 81 21:41:54 -141.961701 0.262769 BFGS: 82 21:41:55 -141.984600 0.254474 BFGS: 83 21:41:56 -142.005637 0.245128 BFGS: 84 21:41:57 -142.028297 0.234202 BFGS: 85 21:41:58 -142.050980 0.221542 BFGS: 86 21:42:00 -142.074564 0.212415 BFGS: 87 21:42:00 -142.098510 0.201628 BFGS: 88 21:42:02 -142.117279 0.199589 BFGS: 89 21:42:03 -142.130695 0.195508 BFGS: 90 21:42:04 -142.146029 0.188052 BFGS: 91 21:42:05 -142.166001 0.182809 BFGS: 92 21:42:06 -142.177484 0.181000 BFGS: 93 21:42:08 -142.189788 0.170921 BFGS: 94 21:42:09 -142.201586 0.166331 BFGS: 95 21:42:10 -142.212656 0.155142 BFGS: 96 21:42:11 -142.230370 0.151261 BFGS: 97 21:42:12 -142.248968 0.145707 BFGS: 98 21:42:14 -142.264078 0.161926 BFGS: 99 21:42:15 -142.275646 0.173876 BFGS: 100 21:42:16 -142.287346 0.188285 BFGS: 101 21:42:17 -142.299598 0.198991 BFGS: 102 21:42:18 -142.313917 0.208972 BFGS: 103 21:42:19 -142.329580 0.214140 BFGS: 104 21:42:21 -142.353681 0.217671 BFGS: 105 21:42:22 -142.375702 0.213910 BFGS: 106 21:42:23 -142.395037 0.209930 BFGS: 107 21:42:25 -142.421820 0.197833 BFGS: 108 21:42:26 -142.390373 0.337775 BFGS: 109 21:42:27 -142.433344 0.301196 BFGS: 110 21:42:28 -142.449687 0.229843 BFGS: 111 21:42:29 -142.464373 0.177241 BFGS: 112 21:42:31 -142.494547 0.285995 BFGS: 113 21:42:32 -142.516879 0.414230 BFGS: 114 21:42:33 -142.553448 0.467731 BFGS: 115 21:42:34 -142.580581 0.362089 BFGS: 116 21:42:36 -142.594381 0.192327 BFGS: 117 21:42:37 -142.603306 0.237714 BFGS: 118 21:42:38 -142.599738 0.254344 BFGS: 119 21:42:39 -142.609118 0.237688 BFGS: 120 21:42:40 -142.614709 0.195967 BFGS: 121 21:42:42 -142.619598 0.140205 BFGS: 122 21:42:43 -142.625444 0.123391 BFGS: 123 21:42:44 -142.631831 0.114202 BFGS: 124 21:42:45 -142.639722 0.122364 BFGS: 125 21:42:46 -142.649612 0.147709 BFGS: 126 21:42:48 -142.664345 0.161383 BFGS: 127 21:42:49 -142.683287 0.163965 BFGS: 128 21:42:50 -142.693933 0.164736 BFGS: 129 21:42:51 -142.700327 0.160177 BFGS: 130 21:42:52 -142.706435 0.144094 BFGS: 131 21:42:53 -142.712377 0.128059 BFGS: 132 21:42:55 -142.717672 0.118741 BFGS: 133 21:42:56 -142.726062 0.111415 BFGS: 134 21:42:57 -142.729825 0.084983 BFGS: 135 21:42:58 -142.735218 0.090825 BFGS: 136 21:42:59 -142.742062 0.101155 BFGS: 137 21:43:01 -142.745673 0.113859 BFGS: 138 21:43:02 -142.750410 0.109492 BFGS: 139 21:43:03 -142.754930 0.092363 BFGS: 140 21:43:04 -142.755819 0.101393 BFGS: 141 21:43:05 -142.761882 0.108069 BFGS: 142 21:43:07 -142.764995 0.137036 BFGS: 143 21:43:08 -142.760591 0.123671 BFGS: 144 21:43:09 -142.758363 0.084278 BFGS: 145 21:43:10 -142.759873 0.080661 BFGS: 146 21:43:12 -142.758873 0.084162 BFGS: 147 21:43:13 -142.761427 0.103451 BFGS: 148 21:43:14 -142.770176 0.133564 BFGS: 149 21:43:15 -142.775958 0.142351 BFGS: 150 21:43:17 -142.781667 0.146423 BFGS: 151 21:43:18 -142.784580 0.144335 BFGS: 152 21:43:19 -142.789451 0.139405 BFGS: 153 21:43:21 -142.794032 0.132143 BFGS: 154 21:43:22 -142.796707 0.141202 BFGS: 155 21:43:23 -142.800785 0.145998 BFGS: 156 21:43:25 -142.810129 0.150105 BFGS: 157 21:43:26 -142.817628 0.148972 BFGS: 158 21:43:27 -142.822092 0.144859 BFGS: 159 21:43:29 -142.830427 0.138804 BFGS: 160 21:43:30 -142.839821 0.133611 BFGS: 161 21:43:31 -142.847201 0.128206 BFGS: 162 21:43:33 -142.850403 0.117643 BFGS: 163 21:43:34 -142.852166 0.115042 BFGS: 164 21:43:35 -142.851302 0.111617 BFGS: 165 21:43:36 -142.853670 0.109914 BFGS: 166 21:43:38 -142.858426 0.110247 BFGS: 167 21:43:39 -142.864942 0.115937 BFGS: 168 21:43:41 -142.870929 0.117137 BFGS: 169 21:43:42 -142.876148 0.122540 BFGS: 170 21:43:44 -142.880218 0.120666 BFGS: 171 21:43:45 -142.895022 0.124046 BFGS: 172 21:43:46 -142.908816 0.114094 BFGS: 173 21:43:48 -142.914778 0.113496 BFGS: 174 21:43:49 -142.915876 0.109451 BFGS: 175 21:43:51 -142.920650 0.110031 BFGS: 176 21:43:52 -142.922463 0.111367 BFGS: 177 21:43:53 -142.925152 0.120291 BFGS: 178 21:43:54 -142.918858 0.131081 BFGS: 179 21:43:56 -142.917555 0.141330 BFGS: 180 21:43:57 -142.924907 0.151186 BFGS: 181 21:43:58 -142.936255 0.159087 BFGS: 182 21:43:59 -142.940389 0.166445 BFGS: 183 21:44:01 -142.944031 0.174554 BFGS: 184 21:44:02 -142.949361 0.177178 BFGS: 185 21:44:03 -142.952525 0.180413 BFGS: 186 21:44:04 -142.958342 0.182490 BFGS: 187 21:44:06 -142.964869 0.183971 BFGS: 188 21:44:07 -142.972209 0.184065 BFGS: 189 21:44:08 -142.978637 0.186382 BFGS: 190 21:44:10 -142.992359 0.185350 BFGS: 191 21:44:11 -143.002148 0.188379 BFGS: 192 21:44:12 -143.008604 0.187941 BFGS: 193 21:44:14 -143.015587 0.189365 BFGS: 194 21:44:15 -143.022095 0.188036 BFGS: 195 21:44:17 -143.028334 0.190727 BFGS: 196 21:44:18 -143.033705 0.189378 BFGS: 197 21:44:19 -143.050471 0.188073 BFGS: 198 21:44:21 -143.066498 0.186365 BFGS: 199 21:44:22 -143.071532 0.188008 BFGS: 200 21:44:23 -143.079102 0.188967 BFGS: 201 21:44:25 -143.086264 0.189659 BFGS: 202 21:44:26 -143.093605 0.187662 BFGS: 203 21:44:27 -143.098442 0.188427 BFGS: 204 21:44:28 -143.103078 0.187762 BFGS: 205 21:44:30 -143.107994 0.187587 BFGS: 206 21:44:31 -143.114953 0.186444 BFGS: 207 21:44:32 -143.123795 0.183826 BFGS: 208 21:44:34 -143.129691 0.181781 BFGS: 209 21:44:35 -143.138502 0.176512 BFGS: 210 21:44:36 -143.142360 0.174318 BFGS: 211 21:44:38 -143.142529 0.169817 BFGS: 212 21:44:39 -143.156427 0.165747 BFGS: 213 21:44:40 -143.162327 0.161662 BFGS: 214 21:44:41 -143.172095 0.155847 BFGS: 215 21:44:43 -143.177766 0.150966 BFGS: 216 21:44:44 -143.183103 0.144487 BFGS: 217 21:44:45 -143.190591 0.138674 BFGS: 218 21:44:47 -143.197914 0.132175 BFGS: 219 21:44:48 -143.205839 0.126617 BFGS: 220 21:44:49 -143.212998 0.120916 BFGS: 221 21:44:51 -143.217642 0.115778 BFGS: 222 21:44:52 -143.222373 0.109762 BFGS: 223 21:44:53 -143.226472 0.107790 BFGS: 224 21:44:54 -143.231315 0.112831 BFGS: 225 21:44:56 -143.238374 0.118339 BFGS: 226 21:44:57 -143.243156 0.124412 BFGS: 227 21:44:58 -143.245264 0.128818 BFGS: 228 21:44:59 -143.249050 0.133901 BFGS: 229 21:45:01 -143.253438 0.137468 BFGS: 230 21:45:02 -143.258109 0.141435 BFGS: 231 21:45:03 -143.264245 0.144391 BFGS: 232 21:45:04 -143.270479 0.147431 BFGS: 233 21:45:05 -143.275180 0.149390 BFGS: 234 21:45:07 -143.278594 0.150771 BFGS: 235 21:45:08 -143.283802 0.150679 BFGS: 236 21:45:09 -143.285380 0.150313 BFGS: 237 21:45:11 -143.289415 0.148626 BFGS: 238 21:45:12 -143.292369 0.146766 BFGS: 239 21:45:13 -143.294802 0.141707 BFGS: 240 21:45:15 -143.298568 0.144493 BFGS: 241 21:45:16 -143.351954 0.295889 BFGS: 242 21:45:17 -143.359346 0.294561 BFGS: 243 21:45:18 -143.368135 0.294071 BFGS: 244 21:45:19 -143.373623 0.287534 BFGS: 245 21:45:21 -143.384767 0.283570 BFGS: 246 21:45:22 -143.390642 0.276213 BFGS: 247 21:45:23 -143.394716 0.266697 BFGS: 248 21:45:24 -143.448487 0.286748 BFGS: 249 21:45:26 -143.452954 0.299380 BFGS: 250 21:45:27 -143.457352 0.301024 BFGS: 251 21:45:28 -143.456917 0.298415 BFGS: 252 21:45:29 -143.465078 0.289685 BFGS: 253 21:45:30 -143.467250 0.283787 BFGS: 254 21:45:32 -143.475215 0.268862 BFGS: 255 21:45:33 -143.484143 0.255197 BFGS: 256 21:45:34 -143.494066 0.236839 BFGS: 257 21:45:36 -143.495774 0.223603 BFGS: 258 21:45:37 -143.503600 0.219167 BFGS: 259 21:45:38 -143.508741 0.210352 BFGS: 260 21:45:39 -143.517450 0.218433 BFGS: 261 21:45:41 -143.528020 0.228719 BFGS: 262 21:45:42 -143.537342 0.243252 BFGS: 263 21:45:43 -143.541370 0.254498 BFGS: 264 21:45:44 -143.545331 0.264966 BFGS: 265 21:45:46 -143.548925 0.280419 BFGS: 266 21:45:47 -143.552625 0.287223 BFGS: 267 21:45:48 -143.556525 0.302685 BFGS: 268 21:45:49 -143.553180 0.305181 BFGS: 269 21:45:51 -143.558198 0.314082 BFGS: 270 21:45:52 -143.563515 0.316774 BFGS: 271 21:45:53 -143.569371 0.322137 BFGS: 272 21:45:54 -143.572204 0.322389 BFGS: 273 21:45:55 -143.578391 0.321207 BFGS: 274 21:45:57 -143.584124 0.320777 BFGS: 275 21:45:58 -143.583515 0.314173 BFGS: 276 21:45:59 -143.587767 0.312109 BFGS: 277 21:46:00 -143.578070 0.310572 BFGS: 278 21:46:02 -143.575647 0.309800 BFGS: 279 21:46:03 -143.579640 0.304346 BFGS: 280 21:46:04 -143.583145 0.301070 BFGS: 281 21:46:06 -143.587404 0.290877 BFGS: 282 21:46:07 -143.591510 0.283150 BFGS: 283 21:46:08 -143.595339 0.269263 BFGS: 284 21:46:09 -143.605714 0.255532 BFGS: 285 21:46:11 -143.613593 0.241020 BFGS: 286 21:46:12 -143.613357 0.226936 BFGS: 287 21:46:13 -143.615832 0.202203 BFGS: 288 21:46:15 -143.618874 0.185013 BFGS: 289 21:46:16 -143.623392 0.175499 BFGS: 290 21:46:17 -143.624341 0.168665 BFGS: 291 21:46:18 -143.626868 0.199955 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BFGS: 767 21:56:49 -143.863358 0.052020 BFGS: 768 21:56:51 -143.863527 0.052023 BFGS: 769 21:56:52 -143.863711 0.051627 BFGS: 770 21:56:53 -143.863875 0.051606 BFGS: 771 21:56:55 -143.864055 0.051183 BFGS: 772 21:56:56 -143.864218 0.051100 BFGS: 773 21:56:57 -143.864392 0.050700 BFGS: 774 21:56:59 -143.864553 0.050544 BFGS: 775 21:57:00 -143.864722 0.050368 BFGS: 776 21:57:01 -143.865816 0.050305 BFGS: 777 21:57:03 -143.865982 0.050177 BFGS: 778 21:57:04 -143.864930 0.050170 BFGS: 779 21:57:05 -143.865088 0.050160 BFGS: 780 21:57:07 -143.865249 0.050139 BFGS: 781 21:57:08 -143.866170 0.050113 BFGS: 782 21:57:09 -143.866327 0.049977 BFGS: 783 21:57:11 -143.866476 0.049927 BFGS: 784 21:57:12 -143.867251 0.049890 BFGS: 785 21:57:14 -143.867396 0.049954 BFGS: 786 21:57:15 -143.867538 0.049968 BFGS: 787 21:57:17 -143.867677 0.049948 BFGS: 788 21:57:18 -143.868308 0.049873 BFGS: 789 21:57:20 -143.868445 0.049801 BFGS: 790 21:57:21 -143.868573 0.049813 BFGS: 791 21:57:23 -143.868703 0.049758 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9752 23:41:52 -143.886356 0.002189 BFGS: 9753 23:41:52 -143.886356 0.002189 BFGS: 9754 23:41:53 -143.886356 0.002189 BFGS: 9755 23:41:53 -143.886356 0.002189 BFGS: 9756 23:41:54 -143.886356 0.002189 BFGS: 9757 23:41:54 -143.886356 0.002189 BFGS: 9758 23:41:55 -143.886356 0.002189 BFGS: 9759 23:41:55 -143.886356 0.002189 BFGS: 9760 23:41:56 -143.886356 0.002189 BFGS: 9761 23:41:56 -143.886356 0.002189 BFGS: 9762 23:41:57 -143.886356 0.002189 BFGS: 9763 23:41:58 -143.886356 0.002189 BFGS: 9764 23:41:58 -143.886356 0.002189 BFGS: 9765 23:41:59 -143.886356 0.002189 BFGS: 9766 23:41:59 -143.886356 0.002189 BFGS: 9767 23:42:00 -143.886356 0.002195 BFGS: 9768 23:42:00 -143.886356 0.002195 BFGS: 9769 23:42:01 -143.886356 0.002189 BFGS: 9770 23:42:02 -143.886356 0.002189 BFGS: 9771 23:42:02 -143.886356 0.002189 BFGS: 9772 23:42:03 -143.886356 0.002189 BFGS: 9773 23:42:03 -143.886356 0.002189 BFGS: 9774 23:42:04 -143.886356 0.002189 BFGS: 9775 23:42:05 -143.886356 0.002189 BFGS: 9776 23:42:05 -143.886356 0.002195 BFGS: 9777 23:42:06 -143.886356 0.002189 BFGS: 9778 23:42:06 -143.886356 0.002195 BFGS: 9779 23:42:07 -143.886356 0.002189 BFGS: 9780 23:42:07 -143.886356 0.002189 BFGS: 9781 23:42:08 -143.886356 0.002189 BFGS: 9782 23:42:09 -143.886356 0.002189 BFGS: 9783 23:42:09 -143.886356 0.002189 BFGS: 9784 23:42:10 -143.886356 0.002189 BFGS: 9785 23:42:10 -143.886356 0.002189 BFGS: 9786 23:42:11 -143.886356 0.002189 BFGS: 9787 23:42:11 -143.886356 0.002189 BFGS: 9788 23:42:12 -143.886356 0.002189 BFGS: 9789 23:42:13 -143.886356 0.002189 BFGS: 9790 23:42:13 -143.886356 0.002189 BFGS: 9791 23:42:14 -143.886356 0.002189 BFGS: 9792 23:42:14 -143.886356 0.002189 BFGS: 9793 23:42:15 -143.886356 0.002189 BFGS: 9794 23:42:16 -143.886356 0.002189 BFGS: 9795 23:42:16 -143.886356 0.002189 BFGS: 9796 23:42:17 -143.886356 0.002189 BFGS: 9797 23:42:17 -143.886356 0.002189 BFGS: 9798 23:42:18 -143.886356 0.002189 BFGS: 9799 23:42:18 -143.886356 0.002189 BFGS: 9800 23:42:19 -143.886356 0.002189 BFGS: 9801 23:42:19 -143.886356 0.002189 BFGS: 9802 23:42:20 -143.886356 0.002189 BFGS: 9803 23:42:21 -143.886356 0.002189 BFGS: 9804 23:42:21 -143.886356 0.002189 BFGS: 9805 23:42:22 -143.886356 0.002189 BFGS: 9806 23:42:22 -143.886356 0.002189 BFGS: 9807 23:42:23 -143.886356 0.002189 BFGS: 9808 23:42:23 -143.886356 0.002189 BFGS: 9809 23:42:24 -143.886356 0.002189 BFGS: 9810 23:42:25 -143.886356 0.002189 BFGS: 9811 23:42:25 -143.886356 0.002189 BFGS: 9812 23:42:26 -143.886356 0.002189 BFGS: 9813 23:42:26 -143.886356 0.002189 BFGS: 9814 23:42:27 -143.886356 0.002189 BFGS: 9815 23:42:28 -143.886356 0.002189 BFGS: 9816 23:42:28 -143.886356 0.002189 BFGS: 9817 23:42:29 -143.886356 0.002189 BFGS: 9818 23:42:29 -143.886356 0.002189 BFGS: 9819 23:42:30 -143.886356 0.002189 BFGS: 9820 23:42:30 -143.886356 0.002189 BFGS: 9821 23:42:31 -143.886356 0.002189 BFGS: 9822 23:42:32 -143.886356 0.002189 BFGS: 9823 23:42:32 -143.886356 0.002189 BFGS: 9824 23:42:33 -143.886356 0.002189 BFGS: 9825 23:42:33 -143.886356 0.002189 BFGS: 9826 23:42:34 -143.886356 0.002189 BFGS: 9827 23:42:34 -143.886356 0.002189 BFGS: 9828 23:42:35 -143.886356 0.002189 BFGS: 9829 23:42:35 -143.886356 0.002189 BFGS: 9830 23:42:36 -143.886356 0.002189 BFGS: 9831 23:42:37 -143.886356 0.002189 BFGS: 9832 23:42:37 -143.886356 0.002189 BFGS: 9833 23:42:38 -143.886356 0.002189 BFGS: 9834 23:42:38 -143.886356 0.002195 BFGS: 9835 23:42:39 -143.886356 0.002189 BFGS: 9836 23:42:39 -143.886356 0.002189 BFGS: 9837 23:42:40 -143.886356 0.002189 BFGS: 9838 23:42:41 -143.886356 0.002189 BFGS: 9839 23:42:41 -143.886356 0.002189 BFGS: 9840 23:42:42 -143.886356 0.002189 BFGS: 9841 23:42:42 -143.886356 0.002189 BFGS: 9842 23:42:43 -143.886356 0.002189 BFGS: 9843 23:42:44 -143.886356 0.002189 BFGS: 9844 23:42:44 -143.886356 0.002189 BFGS: 9845 23:42:45 -143.886356 0.002189 BFGS: 9846 23:42:45 -143.886356 0.002189 BFGS: 9847 23:42:46 -143.886356 0.002189 BFGS: 9848 23:42:46 -143.886356 0.002189 BFGS: 9849 23:42:47 -143.886356 0.002189 BFGS: 9850 23:42:48 -143.886356 0.002189 BFGS: 9851 23:42:48 -143.886356 0.002189 BFGS: 9852 23:42:49 -143.886356 0.002189 BFGS: 9853 23:42:49 -143.886356 0.002189 BFGS: 9854 23:42:50 -143.886356 0.002189 BFGS: 9855 23:42:50 -143.886356 0.002189 BFGS: 9856 23:42:51 -143.886356 0.002189 BFGS: 9857 23:42:52 -143.886356 0.002189 BFGS: 9858 23:42:52 -143.886356 0.002189 BFGS: 9859 23:42:53 -143.886356 0.002189 BFGS: 9860 23:42:53 -143.886356 0.002195 BFGS: 9861 23:42:54 -143.886356 0.002189 BFGS: 9862 23:42:54 -143.886356 0.002189 BFGS: 9863 23:42:55 -143.886356 0.002189 BFGS: 9864 23:42:56 -143.886356 0.002189 BFGS: 9865 23:42:56 -143.886356 0.002189 BFGS: 9866 23:42:57 -143.886356 0.002189 BFGS: 9867 23:42:57 -143.886356 0.002189 BFGS: 9868 23:42:58 -143.886356 0.002189 BFGS: 9869 23:42:58 -143.886356 0.002189 BFGS: 9870 23:42:59 -143.886356 0.002189 BFGS: 9871 23:43:00 -143.886356 0.002189 BFGS: 9872 23:43:00 -143.886356 0.002189 BFGS: 9873 23:43:01 -143.886356 0.002189 BFGS: 9874 23:43:01 -143.886356 0.002189 BFGS: 9875 23:43:02 -143.886356 0.002189 BFGS: 9876 23:43:02 -143.886356 0.002189 BFGS: 9877 23:43:03 -143.886356 0.002189 BFGS: 9878 23:43:04 -143.886356 0.002189 BFGS: 9879 23:43:04 -143.886356 0.002189 BFGS: 9880 23:43:05 -143.886356 0.002195 BFGS: 9881 23:43:05 -143.886356 0.002189 BFGS: 9882 23:43:06 -143.886356 0.002189 BFGS: 9883 23:43:06 -143.886356 0.002189 BFGS: 9884 23:43:07 -143.886356 0.002189 BFGS: 9885 23:43:08 -143.886356 0.002189 BFGS: 9886 23:43:08 -143.886356 0.002189 BFGS: 9887 23:43:09 -143.886356 0.002189 BFGS: 9888 23:43:09 -143.886356 0.002189 BFGS: 9889 23:43:10 -143.886356 0.002189 BFGS: 9890 23:43:10 -143.886356 0.002189 BFGS: 9891 23:43:11 -143.886356 0.002189 BFGS: 9892 23:43:12 -143.886356 0.002189 BFGS: 9893 23:43:12 -143.886356 0.002189 BFGS: 9894 23:43:13 -143.886356 0.002189 BFGS: 9895 23:43:13 -143.886356 0.002189 BFGS: 9896 23:43:14 -143.886356 0.002189 BFGS: 9897 23:43:14 -143.886356 0.002189 BFGS: 9898 23:43:15 -143.886356 0.002189 BFGS: 9899 23:43:16 -143.886356 0.002189 BFGS: 9900 23:43:16 -143.886356 0.002189 BFGS: 9901 23:43:17 -143.886356 0.002189 BFGS: 9902 23:43:17 -143.886356 0.002189 BFGS: 9903 23:43:18 -143.886356 0.002189 BFGS: 9904 23:43:18 -143.886356 0.002189 BFGS: 9905 23:43:19 -143.886356 0.002189 BFGS: 9906 23:43:20 -143.886356 0.002189 BFGS: 9907 23:43:20 -143.886356 0.002189 BFGS: 9908 23:43:21 -143.886356 0.002189 BFGS: 9909 23:43:21 -143.886356 0.002189 BFGS: 9910 23:43:22 -143.886356 0.002189 BFGS: 9911 23:43:22 -143.886356 0.002189 BFGS: 9912 23:43:23 -143.886356 0.002189 BFGS: 9913 23:43:24 -143.886356 0.002189 BFGS: 9914 23:43:24 -143.886356 0.002189 BFGS: 9915 23:43:25 -143.886356 0.002189 BFGS: 9916 23:43:25 -143.886356 0.002189 BFGS: 9917 23:43:26 -143.886356 0.002189 BFGS: 9918 23:43:26 -143.886356 0.002195 BFGS: 9919 23:43:27 -143.886356 0.002189 BFGS: 9920 23:43:28 -143.886356 0.002189 BFGS: 9921 23:43:28 -143.886356 0.002189 BFGS: 9922 23:43:29 -143.886356 0.002189 BFGS: 9923 23:43:29 -143.886356 0.002189 BFGS: 9924 23:43:30 -143.886356 0.002189 BFGS: 9925 23:43:31 -143.886356 0.002189 BFGS: 9926 23:43:31 -143.886356 0.002189 BFGS: 9927 23:43:32 -143.886356 0.002189 BFGS: 9928 23:43:32 -143.886356 0.002189 BFGS: 9929 23:43:33 -143.886356 0.002189 BFGS: 9930 23:43:33 -143.886356 0.002189 BFGS: 9931 23:43:34 -143.886356 0.002189 BFGS: 9932 23:43:35 -143.886356 0.002189 BFGS: 9933 23:43:35 -143.886356 0.002189 BFGS: 9934 23:43:36 -143.886356 0.002189 BFGS: 9935 23:43:36 -143.886356 0.002189 BFGS: 9936 23:43:37 -143.886356 0.002189 BFGS: 9937 23:43:37 -143.886356 0.002189 BFGS: 9938 23:43:38 -143.886356 0.002189 BFGS: 9939 23:43:39 -143.886356 0.002189 BFGS: 9940 23:43:39 -143.886356 0.002189 BFGS: 9941 23:43:40 -143.886356 0.002189 BFGS: 9942 23:43:40 -143.886356 0.002189 BFGS: 9943 23:43:41 -143.886356 0.002189 BFGS: 9944 23:43:41 -143.886356 0.002189 BFGS: 9945 23:43:42 -143.886356 0.002189 BFGS: 9946 23:43:42 -143.886356 0.002189 BFGS: 9947 23:43:43 -143.886356 0.002189 BFGS: 9948 23:43:44 -143.886356 0.002189 BFGS: 9949 23:43:44 -143.886356 0.002189 BFGS: 9950 23:43:45 -143.886356 0.002189 BFGS: 9951 23:43:45 -143.886356 0.002189 BFGS: 9952 23:43:46 -143.886356 0.002189 BFGS: 9953 23:43:47 -143.886356 0.002189 BFGS: 9954 23:43:47 -143.886356 0.002189 BFGS: 9955 23:43:48 -143.886356 0.002189 BFGS: 9956 23:43:48 -143.886356 0.002189 BFGS: 9957 23:43:49 -143.886356 0.002189 BFGS: 9958 23:43:49 -143.886356 0.002189 BFGS: 9959 23:43:50 -143.886356 0.002189 BFGS: 9960 23:43:51 -143.886356 0.002195 BFGS: 9961 23:43:51 -143.886356 0.002189 BFGS: 9962 23:43:52 -143.886356 0.002189 BFGS: 9963 23:43:52 -143.886356 0.002189 BFGS: 9964 23:43:53 -143.886356 0.002189 BFGS: 9965 23:43:53 -143.886356 0.002189 BFGS: 9966 23:43:54 -143.886356 0.002189 BFGS: 9967 23:43:55 -143.886356 0.002189 BFGS: 9968 23:43:55 -143.886356 0.002189 BFGS: 9969 23:43:56 -143.886356 0.002195 BFGS: 9970 23:43:56 -143.886356 0.002189 BFGS: 9971 23:43:57 -143.886356 0.002189 BFGS: 9972 23:43:57 -143.886356 0.002189 BFGS: 9973 23:43:58 -143.886356 0.002189 BFGS: 9974 23:43:59 -143.886356 0.002189 BFGS: 9975 23:43:59 -143.886356 0.002189 BFGS: 9976 23:44:00 -143.886356 0.002189 BFGS: 9977 23:44:00 -143.886356 0.002189 BFGS: 9978 23:44:01 -143.886356 0.002189 BFGS: 9979 23:44:01 -143.886356 0.002189 BFGS: 9980 23:44:02 -143.886356 0.002189 BFGS: 9981 23:44:03 -143.886356 0.002189 BFGS: 9982 23:44:03 -143.886356 0.002195 BFGS: 9983 23:44:04 -143.886356 0.002189 BFGS: 9984 23:44:04 -143.886356 0.002189 BFGS: 9985 23:44:05 -143.886356 0.002189 BFGS: 9986 23:44:05 -143.886356 0.002189 BFGS: 9987 23:44:06 -143.886356 0.002189 BFGS: 9988 23:44:07 -143.886356 0.002189 BFGS: 9989 23:44:07 -143.886356 0.002189 BFGS: 9990 23:44:08 -143.886356 0.002189 BFGS: 9991 23:44:08 -143.886356 0.002189 BFGS: 9992 23:44:09 -143.886356 0.002189 BFGS: 9993 23:44:09 -143.886356 0.002189 BFGS: 9994 23:44:10 -143.886356 0.002189 BFGS: 9995 23:44:10 -143.886356 0.002195 BFGS: 9996 23:44:11 -143.886356 0.002189 BFGS: 9997 23:44:12 -143.886356 0.002189 BFGS: 9998 23:44:12 -143.886356 0.002189 BFGS: 9999 23:44:13 -143.886356 0.002189 BFGS: 10000 23:44:13 -143.886356 0.002189 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.002098738164081921 eV/Angstrom Maximum stress component: 1.3414778783674573e-05 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 = [[0.16086408 0.0039945 0.93133765] [0.839159 0.50384048 0.81859262] [0.05859233 0.3738609 0.70063168] [0.86531559 0.0940899 0.70386129] [0.71541665 0.27355594 0.57193149] [0.2158685 0.72639957 0.67850312] [0.36553005 0.90611824 0.54632872] [0.33911476 0.49597368 0.43128428] [0.55861687 0.62621268 0.54900236] [0.06883495 0.0957537 0.36740271] [0.15818122 0.29945081 0.2286626 ] [0.8418583 0.80011714 0.52153085] [0.44141166 0.12634274 0.20062509] [0.93107847 0.59641938 0.38290067] [0.94134291 0.87376687 0.04900872] [0.7847153 0.22648185 0.07190347] [0.63470831 0.40590634 0.20382313] [0.43111138 0.40425031 0.86729746] [0.34201763 0.20041502 0.72858484] [0.13442069 0.59389585 0.04641112] [0.28416629 0.77361198 0.17851574] [0.56881956 0.90370215 0.88290983] [0.65799497 0.69999213 0.02150133] [0.66074841 0.99624671 0.31854521] [0.00721096 0.52070922 0.72470794] [0.70390781 0.12847396 0.62148558] [0.20419999 0.87143992 0.62879496] [0.50719393 0.47929383 0.52509851] [0.15190471 0.22749438 0.41953388] [0.84790281 0.7280055 0.33077551] [0.4926655 0.97946576 0.22469192] [0.65195037 0.77209071 0.83076212] [0.2957898 0.62856147 0.1288142 ] [0.34804162 0.27250891 0.91939292] [0.79614157 0.37157977 0.12147358] [0.99279072 0.02067934 0.02515343]] cellpar = Cell([[5.2162279492309604, 0.5940106104429316, 2.3438508797007027], [-1.1077670872031018, 6.632635469638494, 0.7722224136017691], [-1.8245745091867276, -0.801691822088105, 4.263176547273879]]) forces = [[-3.47057074e-04 3.07888921e-04 -9.99519764e-06] [-7.03090087e-05 -7.07519843e-05 -2.08224876e-04] [ 9.12575942e-06 -5.63866851e-05 -3.93660723e-06] [-9.37143209e-06 1.48481780e-04 7.66643781e-05] [-1.75645295e-04 2.71334549e-04 -3.13666596e-04] [-3.50746481e-07 -3.95513424e-04 -4.90829127e-05] [ 1.34891571e-04 -1.14527813e-05 9.82868587e-05] [-3.65101553e-05 -2.18837129e-04 1.44297885e-04] [ 1.98878017e-04 -2.17413299e-04 2.79615093e-04] [ 7.04889082e-06 -6.61363265e-05 5.71671714e-05] [-1.80391145e-03 2.09873816e-03 -3.83501042e-04] [-1.17804524e-04 -1.28596974e-04 -9.93879940e-05] [ 9.60695550e-05 2.23084469e-04 1.93562219e-04] [ 8.90583883e-05 -1.67354483e-04 -3.99923344e-05] [ 2.56534245e-04 -2.31465199e-05 1.30105143e-04] [ 7.42413184e-05 -2.09687620e-06 -2.27226971e-05] [ 1.08236644e-04 1.20086480e-04 -2.35653510e-05] [ 9.88588464e-05 -2.54928360e-04 1.39944499e-05] [-3.29679611e-04 8.35795399e-05 -2.28160381e-05] [ 1.16543066e-04 1.48782176e-04 4.45914784e-05] [ 5.81394668e-05 7.41442256e-05 -1.45946206e-05] [ 2.89684281e-06 1.60112106e-04 -1.77409097e-05] [ 2.61419375e-04 1.16896576e-04 4.67564607e-05] [-8.58559083e-05 1.03821239e-05 4.74577256e-05] [ 6.04072455e-04 -1.95745156e-04 2.58901803e-04] [-3.12780127e-04 -8.12476364e-05 2.68953423e-05] [-8.88562911e-05 2.36195112e-04 -8.78291713e-05] [ 1.92945751e-04 8.43013938e-05 1.27949474e-04] [ 9.95993800e-04 -8.86283439e-04 -4.07572835e-04] [ 4.82108964e-05 -6.17498470e-05 -1.05929195e-04] [ 1.21459039e-03 -1.01623394e-03 3.42369992e-05] [-2.87205502e-05 2.37133280e-05 5.10921029e-05] [-2.96463123e-04 -5.80696401e-05 -2.57715431e-04] [-7.01530478e-04 -1.98440512e-04 4.79512386e-04] [ 1.33788085e-04 -1.55125996e-04 -2.44113083e-05] [-2.96697584e-04 1.57790068e-04 -1.84018528e-05]] stress = [-5.05817240e-06 -4.77555848e-06 -1.34147788e-05 -4.12721178e-06 5.20148211e-06 -2.80389453e-06] energy per atom = -3.9677988806682496 =============================================== 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_mP36_4_12a_6a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.