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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 22:21:20 -125.947207 1.437128 BFGS: 1 22:21:20 -126.295149 0.629930 BFGS: 2 22:21:21 -126.462754 0.494139 BFGS: 3 22:21:22 -126.555205 0.373283 BFGS: 4 22:21:23 -126.611868 0.267453 BFGS: 5 22:21:25 -126.621514 0.241596 BFGS: 6 22:21:25 -126.632150 0.214450 BFGS: 7 22:21:26 -126.649657 0.226674 BFGS: 8 22:21:27 -126.687524 0.340697 BFGS: 9 22:21:28 -126.726947 0.423764 BFGS: 10 22:21:28 -126.768072 0.465017 BFGS: 11 22:21:28 -126.809721 0.475336 BFGS: 12 22:21:29 -126.850724 0.457803 BFGS: 13 22:21:30 -126.888719 0.414375 BFGS: 14 22:21:31 -126.923009 0.351900 BFGS: 15 22:21:32 -126.952242 0.269763 BFGS: 16 22:21:33 -126.973808 0.172677 BFGS: 17 22:21:34 -126.987251 0.165583 BFGS: 18 22:21:35 -126.995103 0.175956 BFGS: 19 22:21:37 -127.005855 0.210409 BFGS: 20 22:21:38 -127.019689 0.249318 BFGS: 21 22:21:38 -127.036221 0.272563 BFGS: 22 22:21:39 -127.054897 0.281864 BFGS: 23 22:21:40 -127.075287 0.280984 BFGS: 24 22:21:41 -127.096455 0.270863 BFGS: 25 22:21:42 -127.117915 0.253513 BFGS: 26 22:21:43 -127.139222 0.235009 BFGS: 27 22:21:45 -127.160039 0.226292 BFGS: 28 22:21:47 -127.179913 0.212799 BFGS: 29 22:21:48 -127.198436 0.194370 BFGS: 30 22:21:49 -127.215198 0.170819 BFGS: 31 22:21:51 -127.229844 0.155066 BFGS: 32 22:21:51 -127.242150 0.153390 BFGS: 33 22:21:53 -127.252143 0.149079 BFGS: 34 22:21:54 -127.260161 0.149902 BFGS: 35 22:21:55 -127.267391 0.166513 BFGS: 36 22:21:57 -127.275321 0.166676 BFGS: 37 22:21:59 -127.285466 0.153621 BFGS: 38 22:22:00 -127.298750 0.157409 BFGS: 39 22:22:01 -127.316132 0.219325 BFGS: 40 22:22:03 -127.340096 0.288605 BFGS: 41 22:22:05 -127.367327 0.269829 BFGS: 42 22:22:06 -127.387307 0.184370 BFGS: 43 22:22:07 -127.402166 0.163988 BFGS: 44 22:22:08 -127.414286 0.167985 BFGS: 45 22:22:09 -127.424778 0.164198 BFGS: 46 22:22:11 -127.434257 0.164640 BFGS: 47 22:22:13 -127.443185 0.166886 BFGS: 48 22:22:14 -127.451638 0.168371 BFGS: 49 22:22:15 -127.459745 0.169012 BFGS: 50 22:22:15 -127.467637 0.168851 BFGS: 51 22:22:16 -127.475424 0.167955 BFGS: 52 22:22:17 -127.483205 0.166386 BFGS: 53 22:22:17 -127.491062 0.164209 BFGS: 54 22:22:18 -127.499067 0.161487 BFGS: 55 22:22:19 -127.507280 0.158394 BFGS: 56 22:22:21 -127.515747 0.155107 BFGS: 57 22:22:22 -127.524505 0.151524 BFGS: 58 22:22:23 -127.533469 0.154666 BFGS: 59 22:22:24 -127.542817 0.158542 BFGS: 60 22:22:26 -127.552522 0.163271 BFGS: 61 22:22:27 -127.562632 0.166624 BFGS: 62 22:22:27 -127.573095 0.168441 BFGS: 63 22:22:28 -127.583894 0.170501 BFGS: 64 22:22:28 -127.595004 0.171588 BFGS: 65 22:22:29 -127.606389 0.171342 BFGS: 66 22:22:30 -127.618000 0.169907 BFGS: 67 22:22:31 -127.629777 0.167010 BFGS: 68 22:22:31 -127.641644 0.162570 BFGS: 69 22:22:33 -127.653514 0.159557 BFGS: 70 22:22:35 -127.665288 0.162944 BFGS: 71 22:22:36 -127.676864 0.165047 BFGS: 72 22:22:37 -127.688136 0.165587 BFGS: 73 22:22:39 -127.699000 0.163983 BFGS: 74 22:22:40 -127.709363 0.159665 BFGS: 75 22:22:42 -127.719172 0.151816 BFGS: 76 22:22:43 -127.728473 0.139182 BFGS: 77 22:22:45 -127.737411 0.125220 BFGS: 78 22:22:47 -127.746280 0.139822 BFGS: 79 22:22:48 -127.756299 0.141784 BFGS: 80 22:22:49 -127.768893 0.167917 BFGS: 81 22:22:51 -127.784944 0.286377 BFGS: 82 22:22:53 -127.806463 0.264241 BFGS: 83 22:22:56 -127.833835 0.242341 BFGS: 84 22:22:57 -127.855278 0.141712 BFGS: 85 22:22:58 -127.862000 0.142659 BFGS: 86 22:22:58 -127.866015 0.122236 BFGS: 87 22:22:59 -127.869384 0.114033 BFGS: 88 22:23:00 -127.872153 0.094848 BFGS: 89 22:23:02 -127.874506 0.080715 BFGS: 90 22:23:03 -127.876449 0.064619 BFGS: 91 22:23:04 -127.878141 0.059513 BFGS: 92 22:23:05 -127.879792 0.071342 BFGS: 93 22:23:07 -127.881828 0.085828 BFGS: 94 22:23:08 -127.884565 0.096334 BFGS: 95 22:23:09 -127.888359 0.104213 BFGS: 96 22:23:11 -127.893780 0.124382 BFGS: 97 22:23:12 -127.901043 0.144407 BFGS: 98 22:23:15 -127.911104 0.166380 BFGS: 99 22:23:17 -127.922348 0.165193 BFGS: 100 22:23:18 -127.927679 0.097204 BFGS: 101 22:23:20 -127.930778 0.076410 BFGS: 102 22:23:21 -127.932774 0.083298 BFGS: 103 22:23:23 -127.934506 0.079196 BFGS: 104 22:23:26 -127.936029 0.080786 BFGS: 105 22:23:28 -127.939285 0.071021 BFGS: 106 22:23:29 -127.943419 0.083726 BFGS: 107 22:23:31 -127.945913 0.079720 BFGS: 108 22:23:33 -127.947514 0.069063 BFGS: 109 22:23:35 -127.948807 0.050954 BFGS: 110 22:23:37 -127.949567 0.047309 BFGS: 111 22:23:39 -127.950369 0.041213 BFGS: 112 22:23:40 -127.951313 0.047830 BFGS: 113 22:23:41 -127.952118 0.058464 BFGS: 114 22:23:42 -127.952994 0.048798 BFGS: 115 22:23:43 -127.954324 0.071662 BFGS: 116 22:23:45 -127.956308 0.095950 BFGS: 117 22:23:47 -127.958809 0.098369 BFGS: 118 22:23:48 -127.960978 0.079760 BFGS: 119 22:23:50 -127.962342 0.055552 BFGS: 120 22:23:51 -127.963228 0.035961 BFGS: 121 22:23:52 -127.964052 0.046378 BFGS: 122 22:23:54 -127.964964 0.052607 BFGS: 123 22:23:55 -127.966617 0.077852 BFGS: 124 22:23:57 -127.969056 0.105409 BFGS: 125 22:23:58 -127.972236 0.122988 BFGS: 126 22:23:59 -127.975027 0.098421 BFGS: 127 22:24:01 -127.976776 0.056926 BFGS: 128 22:24:02 -127.978072 0.071031 BFGS: 129 22:24:03 -127.979104 0.050464 BFGS: 130 22:24:06 -127.979878 0.048053 BFGS: 131 22:24:08 -127.980522 0.049314 BFGS: 132 22:24:09 -127.981352 0.055495 BFGS: 133 22:24:11 -127.982309 0.051735 BFGS: 134 22:24:13 -127.983333 0.043024 BFGS: 135 22:24:15 -127.983999 0.029840 BFGS: 136 22:24:17 -127.984258 0.021572 BFGS: 137 22:24:20 -127.984349 0.021070 BFGS: 138 22:24:22 -127.984482 0.021172 BFGS: 139 22:24:24 -127.984713 0.024160 BFGS: 140 22:24:26 -127.985066 0.023798 BFGS: 141 22:24:27 -127.985422 0.024988 BFGS: 142 22:24:29 -127.985856 0.024170 BFGS: 143 22:24:31 -127.986256 0.023615 BFGS: 144 22:24:33 -127.986650 0.022526 BFGS: 145 22:24:35 -127.986970 0.024025 BFGS: 146 22:24:35 -127.987205 0.023341 BFGS: 147 22:24:36 -127.987384 0.023739 BFGS: 148 22:24:37 -127.987644 0.026096 BFGS: 149 22:24:37 -127.988063 0.031515 BFGS: 150 22:24:38 -127.988742 0.045876 BFGS: 151 22:24:39 -127.989599 0.057569 BFGS: 152 22:24:41 -127.990450 0.053508 BFGS: 153 22:24:42 -127.991117 0.063076 BFGS: 154 22:24:43 -127.991714 0.034428 BFGS: 155 22:24:45 -127.992032 0.060148 BFGS: 156 22:24:46 -127.992387 0.030044 BFGS: 157 22:24:48 -127.992702 0.027234 BFGS: 158 22:24:50 -127.993015 0.038744 BFGS: 159 22:24:52 -127.993621 0.056547 BFGS: 160 22:24:53 -127.994698 0.073730 BFGS: 161 22:24:55 -127.996430 0.096312 BFGS: 162 22:24:57 -127.998929 0.097664 BFGS: 163 22:24:59 -128.002437 0.131931 BFGS: 164 22:25:01 -128.004499 0.076487 BFGS: 165 22:25:03 -128.004530 0.407891 BFGS: 166 22:25:05 -128.009783 0.150434 BFGS: 167 22:25:06 -128.011521 0.108788 BFGS: 168 22:25:08 -128.014633 0.070569 BFGS: 169 22:25:10 -128.017549 0.123233 BFGS: 170 22:25:12 -128.018880 0.079139 BFGS: 171 22:25:14 -128.019825 0.051805 BFGS: 172 22:25:15 -128.020605 0.047819 BFGS: 173 22:25:16 -128.022871 0.073601 BFGS: 174 22:25:17 -128.025996 0.103728 BFGS: 175 22:25:18 -128.028858 0.093394 BFGS: 176 22:25:19 -128.030327 0.060472 BFGS: 177 22:25:21 -128.031009 0.049066 BFGS: 178 22:25:23 -128.031443 0.049815 BFGS: 179 22:25:24 -128.032086 0.063143 BFGS: 180 22:25:25 -128.032836 0.055136 BFGS: 181 22:25:26 -128.033735 0.058637 BFGS: 182 22:25:26 -128.034800 0.078667 BFGS: 183 22:25:29 -128.035780 0.058385 BFGS: 184 22:25:30 -128.036578 0.043413 BFGS: 185 22:25:31 -128.037135 0.031597 BFGS: 186 22:25:32 -128.037446 0.016725 BFGS: 187 22:25:33 -128.037578 0.016548 BFGS: 188 22:25:33 -128.037698 0.016323 BFGS: 189 22:25:34 -128.037835 0.018747 BFGS: 190 22:25:35 -128.038082 0.028372 BFGS: 191 22:25:36 -128.038440 0.037070 BFGS: 192 22:25:38 -128.038854 0.033403 BFGS: 193 22:25:40 -128.039124 0.020145 BFGS: 194 22:25:41 -128.039267 0.016149 BFGS: 195 22:25:42 -128.039355 0.017064 BFGS: 196 22:25:43 -128.039485 0.018251 BFGS: 197 22:25:44 -128.039699 0.025325 BFGS: 198 22:25:45 -128.040016 0.028245 BFGS: 199 22:25:45 -128.040289 0.022632 BFGS: 200 22:25:46 -128.040415 0.013245 BFGS: 201 22:25:48 -128.040437 0.007809 BFGS: 202 22:25:49 -128.040450 0.009011 BFGS: 203 22:25:50 -128.040457 0.006705 BFGS: 204 22:25:53 -128.040475 0.006713 BFGS: 205 22:25:56 -128.040504 0.008498 BFGS: 206 22:25:58 -128.040542 0.008540 BFGS: 207 22:26:00 -128.040597 0.011814 BFGS: 208 22:26:03 -128.040660 0.014185 BFGS: 209 22:26:05 -128.040717 0.013129 BFGS: 210 22:26:07 -128.040754 0.011461 BFGS: 211 22:26:09 -128.040768 0.008906 BFGS: 212 22:26:11 -128.040773 0.007662 BFGS: 213 22:26:12 -128.040783 0.009066 BFGS: 214 22:26:14 -128.040802 0.012217 BFGS: 215 22:26:15 -128.040854 0.015778 BFGS: 216 22:26:17 -128.040950 0.014877 BFGS: 217 22:26:19 -128.041011 0.010447 BFGS: 218 22:26:20 -128.041045 0.005644 BFGS: 219 22:26:22 -128.041053 0.006500 BFGS: 220 22:26:24 -128.041076 0.009707 BFGS: 221 22:26:26 -128.041123 0.014540 BFGS: 222 22:26:29 -128.041204 0.018956 BFGS: 223 22:26:32 -128.041361 0.021680 BFGS: 224 22:26:33 -128.041507 0.018073 BFGS: 225 22:26:35 -128.041588 0.015517 BFGS: 226 22:26:36 -128.041630 0.014110 BFGS: 227 22:26:37 -128.041669 0.012030 BFGS: 228 22:26:38 -128.041721 0.012096 BFGS: 229 22:26:40 -128.041796 0.016703 BFGS: 230 22:26:42 -128.041886 0.020952 BFGS: 231 22:26:43 -128.041987 0.019545 BFGS: 232 22:26:43 -128.042084 0.016108 BFGS: 233 22:26:45 -128.042178 0.015769 BFGS: 234 22:26:46 -128.042225 0.012139 BFGS: 235 22:26:47 -128.042261 0.008124 BFGS: 236 22:26:49 -128.042277 0.009211 BFGS: 237 22:26:51 -128.042300 0.011242 BFGS: 238 22:26:53 -128.042335 0.013496 BFGS: 239 22:26:55 -128.042412 0.017148 BFGS: 240 22:26:56 -128.042525 0.019538 BFGS: 241 22:26:57 -128.042643 0.014158 BFGS: 242 22:26:59 -128.042712 0.007112 BFGS: 243 22:27:03 -128.042742 0.006407 BFGS: 244 22:27:05 -128.042763 0.007946 BFGS: 245 22:27:08 -128.042805 0.010167 BFGS: 246 22:27:09 -128.042875 0.012989 BFGS: 247 22:27:12 -128.042978 0.014863 BFGS: 248 22:27:14 -128.043062 0.017475 BFGS: 249 22:27:17 -128.043116 0.015882 BFGS: 250 22:27:20 -128.043139 0.011166 BFGS: 251 22:27:21 -128.043160 0.007923 BFGS: 252 22:27:23 -128.043190 0.008689 BFGS: 253 22:27:25 -128.043228 0.011998 BFGS: 254 22:27:27 -128.043286 0.015815 BFGS: 255 22:27:30 -128.043353 0.018795 BFGS: 256 22:27:30 -128.043434 0.015259 BFGS: 257 22:27:32 -128.043620 0.012411 BFGS: 258 22:27:32 -128.043712 0.012098 BFGS: 259 22:27:33 -128.043775 0.014185 BFGS: 260 22:27:34 -128.043810 0.013337 BFGS: 261 22:27:34 -128.043839 0.011107 BFGS: 262 22:27:36 -128.043920 0.012265 BFGS: 263 22:27:37 -128.044049 0.018727 BFGS: 264 22:27:39 -128.044252 0.022893 BFGS: 265 22:27:40 -128.044497 0.023744 BFGS: 266 22:27:41 -128.044755 0.021548 BFGS: 267 22:27:42 -128.044998 0.019543 BFGS: 268 22:27:43 -128.045191 0.015864 BFGS: 269 22:27:44 -128.045310 0.016420 BFGS: 270 22:27:46 -128.045356 0.017772 BFGS: 271 22:27:47 -128.045500 0.019583 BFGS: 272 22:27:48 -128.045701 0.020807 BFGS: 273 22:27:50 -128.045971 0.024304 BFGS: 274 22:27:52 -128.046237 0.021895 BFGS: 275 22:27:53 -128.046421 0.017977 BFGS: 276 22:27:56 -128.046474 0.014271 BFGS: 277 22:28:00 -128.046527 0.014263 BFGS: 278 22:28:01 -128.046592 0.013602 BFGS: 279 22:28:03 -128.046693 0.018069 BFGS: 280 22:28:04 -128.046784 0.025534 BFGS: 281 22:28:06 -128.046876 0.027335 BFGS: 282 22:28:08 -128.046956 0.023065 BFGS: 283 22:28:08 -128.047040 0.011863 BFGS: 284 22:28:09 -128.047087 0.006246 BFGS: 285 22:28:10 -128.047103 0.005373 BFGS: 286 22:28:10 -128.047112 0.006275 BFGS: 287 22:28:11 -128.047127 0.007198 BFGS: 288 22:28:12 -128.047158 0.007833 BFGS: 289 22:28:13 -128.047210 0.010276 BFGS: 290 22:28:14 -128.047275 0.008835 BFGS: 291 22:28:15 -128.047310 0.006304 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BFGS: 667 22:37:32 -128.155816 0.000133 BFGS: 668 22:37:33 -128.155816 0.000147 BFGS: 669 22:37:35 -128.155816 0.000155 BFGS: 670 22:37:36 -128.155816 0.000211 BFGS: 671 22:37:37 -128.155816 0.000307 BFGS: 672 22:37:39 -128.155816 0.000393 BFGS: 673 22:37:40 -128.155816 0.000466 BFGS: 674 22:37:42 -128.155816 0.000409 BFGS: 675 22:37:43 -128.155816 0.000225 BFGS: 676 22:37:46 -128.155816 0.000110 BFGS: 677 22:37:48 -128.155816 0.000096 BFGS: 678 22:37:51 -128.155816 0.000086 BFGS: 679 22:37:53 -128.155816 0.000100 BFGS: 680 22:37:55 -128.155816 0.000146 BFGS: 681 22:37:57 -128.155816 0.000182 BFGS: 682 22:37:59 -128.155816 0.000178 BFGS: 683 22:38:00 -128.155816 0.000148 BFGS: 684 22:38:01 -128.155816 0.000076 BFGS: 685 22:38:03 -128.155816 0.000036 BFGS: 686 22:38:05 -128.155816 0.000031 BFGS: 687 22:38:07 -128.155816 0.000030 BFGS: 688 22:38:08 -128.155816 0.000037 BFGS: 689 22:38:09 -128.155816 0.000058 BFGS: 690 22:38:11 -128.155816 0.000074 BFGS: 691 22:38:12 -128.155816 0.000071 BFGS: 692 22:38:14 -128.155816 0.000038 BFGS: 693 22:38:15 -128.155817 0.000010 BFGS: 694 22:38:19 -128.155817 0.000007 BFGS: 695 22:38:21 -128.155817 0.000006 BFGS: 696 22:38:24 -128.155817 0.000006 BFGS: 697 22:38:25 -128.155817 0.000008 BFGS: 698 22:38:26 -128.155817 0.000011 BFGS: 699 22:38:28 -128.155817 0.000013 BFGS: 700 22:38:29 -128.155817 0.000009 BFGS: 701 22:38:30 -128.155817 0.000003 BFGS: 702 22:38:30 -128.155817 0.000003 BFGS: 703 22:38:31 -128.155817 0.000003 BFGS: 704 22:38:32 -128.155817 0.000003 BFGS: 705 22:38:33 -128.155817 0.000005 BFGS: 706 22:38:35 -128.155817 0.000007 BFGS: 707 22:38:36 -128.155817 0.000007 BFGS: 708 22:38:37 -128.155817 0.000005 BFGS: 709 22:38:38 -128.155817 0.000003 BFGS: 710 22:38:40 -128.155817 0.000003 BFGS: 711 22:38:42 -128.155817 0.000003 BFGS: 712 22:38:44 -128.155817 0.000003 BFGS: 713 22:38:46 -128.155817 0.000003 BFGS: 714 22:38:49 -128.155817 0.000003 BFGS: 715 22:38:51 -128.155817 0.000004 BFGS: 716 22:38:53 -128.155817 0.000006 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9898 00:36:24 -128.155817 0.000012 BFGS: 9899 00:36:24 -128.155817 0.000012 BFGS: 9900 00:36:24 -128.155817 0.000012 BFGS: 9901 00:36:24 -128.155817 0.000012 BFGS: 9902 00:36:24 -128.155817 0.000012 BFGS: 9903 00:36:24 -128.155817 0.000012 BFGS: 9904 00:36:24 -128.155817 0.000012 BFGS: 9905 00:36:24 -128.155817 0.000012 BFGS: 9906 00:36:24 -128.155817 0.000012 BFGS: 9907 00:36:24 -128.155817 0.000012 BFGS: 9908 00:36:24 -128.155817 0.000012 BFGS: 9909 00:36:25 -128.155817 0.000012 BFGS: 9910 00:36:25 -128.155817 0.000012 BFGS: 9911 00:36:25 -128.155817 0.000012 BFGS: 9912 00:36:25 -128.155817 0.000012 BFGS: 9913 00:36:25 -128.155817 0.000012 BFGS: 9914 00:36:25 -128.155817 0.000012 BFGS: 9915 00:36:26 -128.155817 0.000012 BFGS: 9916 00:36:26 -128.155817 0.000012 BFGS: 9917 00:36:26 -128.155817 0.000012 BFGS: 9918 00:36:27 -128.155817 0.000012 BFGS: 9919 00:36:27 -128.155817 0.000012 BFGS: 9920 00:36:28 -128.155817 0.000012 BFGS: 9921 00:36:28 -128.155817 0.000012 BFGS: 9922 00:36:29 -128.155817 0.000012 BFGS: 9923 00:36:29 -128.155817 0.000012 BFGS: 9924 00:36:30 -128.155817 0.000012 BFGS: 9925 00:36:30 -128.155817 0.000012 BFGS: 9926 00:36:31 -128.155817 0.000012 BFGS: 9927 00:36:31 -128.155817 0.000012 BFGS: 9928 00:36:31 -128.155817 0.000012 BFGS: 9929 00:36:32 -128.155817 0.000012 BFGS: 9930 00:36:32 -128.155817 0.000012 BFGS: 9931 00:36:32 -128.155817 0.000012 BFGS: 9932 00:36:32 -128.155817 0.000012 BFGS: 9933 00:36:32 -128.155817 0.000012 BFGS: 9934 00:36:32 -128.155817 0.000012 BFGS: 9935 00:36:32 -128.155817 0.000011 BFGS: 9936 00:36:32 -128.155817 0.000012 BFGS: 9937 00:36:32 -128.155817 0.000012 BFGS: 9938 00:36:32 -128.155817 0.000012 BFGS: 9939 00:36:33 -128.155817 0.000012 BFGS: 9940 00:36:33 -128.155817 0.000012 BFGS: 9941 00:36:33 -128.155817 0.000012 BFGS: 9942 00:36:33 -128.155817 0.000012 BFGS: 9943 00:36:33 -128.155817 0.000011 BFGS: 9944 00:36:33 -128.155817 0.000012 BFGS: 9945 00:36:33 -128.155817 0.000012 BFGS: 9946 00:36:33 -128.155817 0.000012 BFGS: 9947 00:36:33 -128.155817 0.000013 BFGS: 9948 00:36:34 -128.155817 0.000012 BFGS: 9949 00:36:34 -128.155817 0.000012 BFGS: 9950 00:36:34 -128.155817 0.000011 BFGS: 9951 00:36:35 -128.155817 0.000012 BFGS: 9952 00:36:35 -128.155817 0.000012 BFGS: 9953 00:36:35 -128.155817 0.000012 BFGS: 9954 00:36:35 -128.155817 0.000012 BFGS: 9955 00:36:36 -128.155817 0.000012 BFGS: 9956 00:36:36 -128.155817 0.000012 BFGS: 9957 00:36:37 -128.155817 0.000012 BFGS: 9958 00:36:37 -128.155817 0.000012 BFGS: 9959 00:36:37 -128.155817 0.000012 BFGS: 9960 00:36:37 -128.155817 0.000012 BFGS: 9961 00:36:37 -128.155817 0.000012 BFGS: 9962 00:36:38 -128.155817 0.000012 BFGS: 9963 00:36:38 -128.155817 0.000012 BFGS: 9964 00:36:38 -128.155817 0.000012 BFGS: 9965 00:36:38 -128.155817 0.000012 BFGS: 9966 00:36:39 -128.155817 0.000012 BFGS: 9967 00:36:39 -128.155817 0.000012 BFGS: 9968 00:36:40 -128.155817 0.000012 BFGS: 9969 00:36:40 -128.155817 0.000012 BFGS: 9970 00:36:40 -128.155817 0.000012 BFGS: 9971 00:36:41 -128.155817 0.000012 BFGS: 9972 00:36:42 -128.155817 0.000012 BFGS: 9973 00:36:42 -128.155817 0.000012 BFGS: 9974 00:36:43 -128.155817 0.000012 BFGS: 9975 00:36:44 -128.155817 0.000012 BFGS: 9976 00:36:44 -128.155817 0.000012 BFGS: 9977 00:36:45 -128.155817 0.000012 BFGS: 9978 00:36:45 -128.155817 0.000012 BFGS: 9979 00:36:46 -128.155817 0.000012 BFGS: 9980 00:36:47 -128.155817 0.000012 BFGS: 9981 00:36:47 -128.155817 0.000012 BFGS: 9982 00:36:47 -128.155817 0.000012 BFGS: 9983 00:36:48 -128.155817 0.000012 BFGS: 9984 00:36:49 -128.155817 0.000013 BFGS: 9985 00:36:49 -128.155817 0.000012 BFGS: 9986 00:36:50 -128.155817 0.000012 BFGS: 9987 00:36:50 -128.155817 0.000012 BFGS: 9988 00:36:50 -128.155817 0.000012 BFGS: 9989 00:36:51 -128.155817 0.000012 BFGS: 9990 00:36:51 -128.155817 0.000012 BFGS: 9991 00:36:51 -128.155817 0.000012 BFGS: 9992 00:36:52 -128.155817 0.000012 BFGS: 9993 00:36:53 -128.155817 0.000012 BFGS: 9994 00:36:53 -128.155817 0.000012 BFGS: 9995 00:36:54 -128.155817 0.000012 BFGS: 9996 00:36:54 -128.155817 0.000012 BFGS: 9997 00:36:54 -128.155817 0.000012 BFGS: 9998 00:36:55 -128.155817 0.000012 BFGS: 9999 00:36:56 -128.155817 0.000012 BFGS: 10000 00:36:56 -128.155817 0.000012 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3542565440501768e-05 eV/Angstrom Maximum stress component: 7.811576518978611e-08 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 = [[0.09691846 0.88916226 0.95176868] [0.90305935 0.38916227 0.79833077] [0.07242864 0.37484054 0.58391135] [0.86051267 0.08399153 0.73975156] [0.69281626 0.19679398 0.77284214] [0.19281645 0.80324519 0.47725752] [0.36051261 0.91604774 0.51034852] [0.4030593 0.61087654 0.45176914] [0.57242795 0.62519836 0.66618975] [0.07491026 0.1444353 0.19308338] [0.16142727 0.2844052 0.04804139] [0.83855037 0.78440533 0.70205871] [0.42754946 0.12519836 0.08391088] [0.92506784 0.64443556 0.55701681] [0.92754948 0.87484055 0.16618864] [0.80716149 0.30324549 0.27284209] [0.63946482 0.4160477 0.23975116] [0.42506795 0.3556036 0.69308298] [0.33855069 0.21563378 0.54804118] [0.13946535 0.58399112 0.01034825] [0.30716136 0.69679386 0.97725787] [0.57490995 0.85560345 0.05701715] [0.661427 0.7156335 0.20205917] [0.59691848 0.11087674 0.29833089] [0.01107725 0.43883605 0.7169592 ] [0.78959524 0.16026353 0.64692406] [0.28959548 0.83977552 0.60317563] [0.51107765 0.5612031 0.53314037] [0.12440094 0.24151427 0.22491906] [0.87557676 0.74151444 0.52518105] [0.4889005 0.06120299 0.21695949] [0.62440128 0.75852466 0.02518138] [0.21038246 0.66026319 0.10317581] [0.37557662 0.25852484 0.72491888] [0.71038238 0.33977577 0.1469239 ] [0.98890046 0.93883597 0.03314015]] cellpar = Cell([[7.048740003575534, 0.0006042268696251557, 0.0002144530948655279], [-0.0007823163563759165, 9.17681318859524, -0.00012193552492186505], [-0.0001463251557432878, 6.569135600000498e-05, 4.782983970832103]]) forces = [[-1.73468463e-06 -3.00639779e-06 -1.90017733e-06] [ 6.85790169e-07 -3.54253374e-07 -4.95628916e-07] [-3.20775370e-06 -2.67107289e-06 -3.71701686e-06] [ 3.35057616e-06 -3.43277616e-06 1.94099112e-06] [ 4.15625932e-06 -4.04451972e-07 1.51049367e-06] [-7.06375273e-06 3.29862344e-07 -1.78922587e-06] [-6.91795107e-07 1.36280628e-06 -2.33184881e-06] [-3.23649365e-06 3.02993524e-06 -2.38975742e-06] [ 5.52536952e-06 1.37592889e-06 -1.05629244e-06] [-4.03848857e-06 3.53301332e-06 -3.84879297e-07] [-4.32569123e-06 2.80338305e-06 -2.87401564e-06] [ 3.50169443e-06 5.15807786e-07 -8.20461255e-07] [-2.61515177e-06 2.20628802e-06 -3.45289486e-06] [-1.07541950e-06 1.90064289e-06 -2.07145557e-07] [-1.05147436e-06 -2.60520889e-06 1.16987676e-06] [ 3.14924141e-06 6.55759222e-07 -3.83853449e-07] [ 2.51665712e-06 5.40661779e-06 3.27953226e-06] [-2.03084036e-06 -3.57790361e-06 1.96829055e-06] [-4.15157631e-06 -1.67659911e-06 -1.28472408e-06] [-5.94878721e-06 -2.11641507e-06 -2.69290511e-06] [-2.23332338e-06 -9.85497308e-07 -2.09801123e-06] [ 5.23399273e-06 -1.90039336e-06 -1.45628894e-06] [ 7.04494743e-06 -9.33853620e-07 1.15964507e-06] [ 3.86238940e-06 -9.31733617e-07 2.71422804e-07] [ 3.74470255e-06 4.81496502e-06 4.85295913e-06] [-8.09768607e-06 2.02396141e-06 -4.56941216e-06] [ 7.38416345e-06 -1.74110934e-06 4.76484032e-06] [-4.79231030e-06 -5.56795829e-06 3.44537152e-06] [ 8.31747279e-06 -7.73168579e-06 1.65926732e-06] [-1.73446695e-06 -2.72495168e-06 7.31778371e-07] [ 8.94457931e-07 -4.21128690e-07 4.11068244e-06] [-1.35425654e-05 3.88962372e-06 -3.52019628e-07] [ 9.45426284e-06 2.52926478e-06 5.83896165e-06] [ 5.96812697e-06 5.64129623e-06 -1.44804000e-06] [-5.86564430e-06 -7.04964669e-06 -2.74077166e-06] [ 2.64780135e-06 7.81388122e-06 1.74125755e-06]] stress = [-4.18308018e-08 -1.03000804e-09 -7.81157652e-08 9.92694540e-09 3.06340244e-08 4.53269774e-08] energy per atom = -3.524189931979235 =============================================== 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.